In recent years, machine learning has made significant progress in clinical outcome prediction, demonstrating increasingly accurate results. However, the substantial resources required for hospitals to train these models, such as data collection, labeling, and computational power, limit the feasibility for smaller hospitals to develop their own models. An alternative approach involves transferring a machine learning model trained by a large hospital to smaller hospitals, allowing them to fine-tune the model on their specific patient data. However, these models are often trained and validated on data from a single hospital, raising concerns about their generalizability to new data. Our research shows that there are notable differences in measurement distributions and frequencies across various regions in the United States. To address this, we propose a benchmark that tests a machine learning model's ability to transfer from a source domain to different regions across the country. This benchmark assesses a model's capacity to learn meaningful information about each new domain while retaining key features from the original domain. Using this benchmark, we frame the transfer of a machine learning model from one region to another as a domain incremental learning problem. While the task of patient outcome prediction remains the same, the input data distribution varies, necessitating a model that can effectively manage these shifts. We evaluate two popular domain incremental learning methods: data replay, which stores examples from previous data sources for fine-tuning on the current source, and Elastic Weight Consolidation (EWC), a model parameter regularization method that maintains features important for both data sources.

Identifying relationships among stochastic processes is a core objective in many fields, such as economics. While the standard toolkit for multivariate time series analysis has many advantages, it can be difficult to capture nonlinear dynamics using linear vector autoregressive models. This difficulty has motivated the development of methods for causal discovery and variable selection for nonlinear time series, which routinely employ tests for conditional independence. In this paper, we introduce the first framework for conditional independence testing that works with a single realization of a nonstationary nonlinear process. We also show how our framework can be used to test for independence. The key technical ingredients of our framework are time-varying nonlinear regression, estimation of local long-run covariance matrices of products of error processes, and a distribution-uniform strong Gaussian approximation.

We propose Conformal Seasonal Pools (CSP), a training-free probabilistic time-series forecaster that mixes same-season empirical draws with signed residual draws around a seasonal naive forecast. In an audited rolling-origin benchmark on the six time-series datasets where DeepNPTS was originally evaluated (electricity, exchange_rate, solar_energy, taxi, traffic, wikipedia), CSP-Adaptive significantly outperforms DeepNPTS on every metric we report -- CRPS (per-window paired Wilcoxon $p \approx 4 \times 10^{-10}$), normalized mean quantile loss ($p \approx 7 \times 10^{-10}$), and empirical 95% coverage ($p \approx 8 \times 10^{-45}$, mean 0.89 vs 0.66) -- while running over 500x faster on CPU. Coverage is the most decision-critical of these: a 0.95 nominal interval that contains the truth in only ~66% of cases fails the basic calibration desideratum and would not survive deployment in safety- or decision-critical settings. The failure mode is also more severe than aggregate coverage suggests: in the worst 10% of windows, DeepNPTS's prediction interval covers none of the H forecast horizons -- the entire multi-step trajectory misses the truth at every step simultaneously. This poses serious risk in safety- and decision-critical applications such as healthcare, finance, energy operations, and autonomous systems, where prediction intervals that systematically miss the truth across the entire planning horizon translate directly into misclassified patients, regulatory capital failures, grid imbalances, and safety-case violations. CSP achieves all of this with no learned parameters and no training. We argue training-free conformal samplers should be mandatory baselines when evaluating learned non-parametric forecasters.

The rise of large language models (LLMs) has created an urgent need to distinguish between human-written and LLM-generated text to ensure authenticity and societal trust. Existing detectors typically provide a binary classification for an entire passage; however, this is insufficient for human--LLM co-authored text, where the objective is to localize specific segments authored by humans or LLMs. To bridge this gap, we propose algorithms to segment text into human- and LLM-authored pieces. Our key observation is that such a segmentation task is conceptually similar to classical change point detection in time-series analysis. Leveraging this analogy, we adapt change point detection to LLM-generated text detection, develop a weighted algorithm and a generalized algorithm to accommodate heterogeneous detection score variability, and establish the minimax optimality of our procedure. Empirically, we demonstrate the strong performance of our approach against a wide range of existing baselines.

This work proposes the fractal scaling exponent alpha, estimated via Detrended Fluctuation Analysis (DFA) on the unaggregated time series of lines of code added per commit event in a software repository, as a novel process-level indicator of software product stability. The proposal rests on the hypothesis that stable software products arise from development processes characterised by long-range temporal correlations in commit behaviour: each code addition is shaped not only by the immediately preceding commits but by patterns extending weeks or months into the past and anticipating work to be done in the future. This hypothesis is tested on two non-overlapping 712-day time series of lines of code added per commit event, drawn from a closed-source software organisation and labeled as stable and unstable by the lead engineer on the basis of crash-analytics data. Applied to these series, DFA yields alpha = 0.70 (n_min = 16) for the stable period and alpha = 0.57 for the unstable period, with all estimates substantially above the shuffled-surrogate baseline (alpha ~= 0.50 +/- 0.01). Results are robust to three parameterisations (n_min in {4, 16, 48}) and validated against 1,000 surrogate time series per condition. Remarkably, the unstable period generated 3.2 times more commit events than the stable period, yet exhibited lower long-range memory, demonstrating that commit volume alone does not predict stability, and that the temporal organisation of development activity is the key variable. This result can be situated in the broader literature on fractality in human creative production, discuss methodological limitations, and outline a research programme for deploying alpha as a continuous code-health indicator in version-control pipelines.

Time series (TS) reasoning models (TSRMs) have shown promising capabilities in general domains, yet they consistently fail on financial domain, which exhibit unique characteristics. We propose a general 2x2 capability taxonomy for TSRMs by crossing 1) single-entity vs. multi-entity analysis with 2) assessment of the current state vs. prediction of future behavior. We instantiate this taxonomy in the financial domain -- where the distinction between deterministic assessment and stochastic prediction is particularly critical -- as ten financial reasoning tasks, forming the FinTSR-Bench benchmark based on S&P stocks. To this end, we propose FinSTaR (Financial Time Series Thinking and Reasoning), trained on FinTSR-Bench with distinct chain-of-thought (CoT) strategies tailored to each category. For assessment, which is deterministic (i.e., computable from observable data), we employ Compute-in-CoT, a programmatic CoT that enables models to derive answers directly from raw prices. For prediction, which is inherently stochastic (i.e., subject to unobservable factors), we adopt Scenario-Aware CoT, which generates diverse scenarios before making a judgment, mirroring how financial analysts reason under uncertainty. The proposed method achieves 78.9% average accuracy on FinTSR-Bench, substantially outperforming LLM and TSRM baselines. Furthermore, we show that the four capability categories are complementary and mutually reinforcing through joint training, and that Scenario-Aware CoT consistently improves prediction accuracy over standard CoT. Code is publicly available at: https://github.com/seunghan96/FinSTaR.

We apply Echo-State Networks to predict time series and statistical properties of the competitive Lotka-Volterra model in the chaotic regime. In particular, we demonstrate that Echo-State Networks successfully learn the chaotic attractor of the competitive Lotka-Volterra model and reproduce histograms of dependent variables, including tails and rare events. We also demonstrate that the Echo-State Networks reproduce rare events in the non-equilibrium simulations of the Lotka-Volterra system. We use the Generalized Extreme Value distribution to quantify the tail behavior.

Scientific time series often encode predictive geometric structure, including connectivity, cycles, shell-like geometry, directional changes, and nonlinear neighborhoods, that standard dot-product attention does not explicitly represent. We introduce a topology-aware attention framework that adds such structure to attention logits using persistent homology (H0-H2), anchored Euler characteristic transforms, and kernel-Hilbert channels. A validation-gated local residual captures local topological signals, including a Zeng-style local H0 component, only when held-out validation data support the correction. Exact Vietoris-Rips computations and smooth topological surrogates are evaluated under a no-leakage protocol with train-only calibration, validation-only selection, and test-only reporting. We evaluate guarded topology-aware variants across three architecture families: lightweight attention/Ridge, PatchTSTForRegression, and TimeSeriesTransformerForPrediction. Experiments include synthetic benchmarks isolating higher-order topology and real datasets covering CO2, S&P 500 return-window geometry, and NASA IMS bearing degradation. The audit uses matched paired comparisons across seven dataset units, three random seeds, and three chronological splits, giving 63 paired units per architecture and 189 paired units overall. Topology-aware models show positive paired effects when geometry is predictive, with heterogeneous magnitude across datasets and architectures. Lightweight attention/Ridge improves in 46 of 63 units, with mean relative RMSE reduction of 12.5% and paired randomization p=7.2e-4; PatchTST improves in 33 units and retains the baseline in 20 units, with 23.5% reduction and p=3.5e-5; and TimeSeriesTransformer improves in 47 units, with 47.8% reduction and p<1e-4. The results support topology as a validation-selected, architecture-compatible inductive bias.

Causal Discovery (CD) is a powerful framework for scientific inquiry. Yet, its practical adoption is hindered by a reliance on strong, often unverifiable assumptions and a lack of robust performance assessment. To address these limitations and advance empirical CD evaluation, we present TCD-Arena, a modularized, highly customizable, and extendable testing kit to assess the robustness of time series CD algorithms against stepwise more severe assumption violations. For demonstration, we conduct an extensive empirical study comprising around 30 million individual CD attempts and reveal nuanced robustness profiles for 33 distinct assumption violations. Further, we investigate CD ensembles and find that they have the potential to improve general robustness, which has implications for real-world applications. With this, we strive to ultimately facilitate the development of CD methods that are reliable for a diverse range of synthetic and potentially real-world data conditions.

This chapter introduces the Bayesian reflex -- an analogy with the autonomic nervous system -- as a unifying framework for online learning in AI. Bayesian online algorithms automatically maintain equilibrium in dynamic environments via three mechanisms: belief maintenance through probabilistic representations, sequential updating via Bayes' theorem, and uncertainty-driven action balancing exploration and exploitation. We survey online Bayesian methods, highlighting two computational principles: the look-up table principle for sequential inference in function space, and the ellipsoidal decomposition framework for nearly exact i.i.d. sampling from arbitrary posteriors. These principles are generalized across dynamic emulation, nonparametric state-space models, circular time series, inverse regression for climate model evaluation, and deep architectures via Recursive Gaussian Processes. Decision-making is explored via Thompson sampling and restless bandits. We extend the framework to assess infinite series convergence (applied to climate dynamics and the Riemann Hypothesis), model prime number distributions leading to the discovery of 184 strong Mersenne prime candidates, detect stationarity, and characterize point processes. The Bayesian reflex provides a foundational infrastructure for adaptive AI that continuously learns in a complex world.

Periodic patterns are fundamental cues in multimedia signals and systems, including repetitive motion in video (e.g., gait cycles), rhythmic and pitch-related structure in audio, and recurring textures in image sequences. When such user-generated streams are collected from edge devices, local differential privacy (LDP) is appealing because it perturbs data before upload; however, the injected noise can corrupt spectral peaks and induce phase drift, making period estimation unreliable and degrading reconstruction quality. We propose \textbf{CPR} (\textit{Cycle and Phase Recovery}), a period-aware reconstruction framework for periodic time series under LDP. CPR performs multi-scale period probing and multi-consensus selection to suppress noise-induced spectral interference, then aggregates perturbed samples at matched within-cycle phase positions to stabilize phase alignment across cycles. To recover the underlying per-phase values, CPR combines EM-based denoising with kernel density estimation, improving robustness under tight privacy budgets. Experiments on two real-world periodic datasets demonstrate that CPR better preserves periodic structure and consistently achieves lower reconstruction error than representative LDP baselines, especially in the low-$ε$ regime.

The problem of time-series forecasting in non-stationary and complex environments is a challenging task in machine learning, especially with heterogeneous numerical and textual data present. Traditional statistical models like AutoRegressive Integrated Moving Average (ARIMA) are based on the assumptions of linearity and stationarity, whereas recurrent neural networks like Long Short-Term Memory (LSTM) models do not necessarily represent distributional properties in highly volatile settings. This paper proposes a hybrid model that combines Generative Adversarial Networks (GANs) with Natural Language Processing (NLP)-based sentiment analysis to enable sentiment-conditioned time-series prediction. The model integrates adversarial learning on numerical sequences with contextual sentiment representations derived from unstructured text, enabling them to be jointly modelled to capture temporal dynamics and exogenous information. These results demonstrate the promise of hybrid generative and language-aware methods to enhance prediction robustness in non-stationary environments.

Long-term time series forecasting requires models that simultaneously capture rapid oscillations, medium-range periodicities, and slowly evolving macro-trends from a fixed look-back window. Existing lightweight MLP-based models typically operate on a single temporal resolution, limiting their ability to explicitly model patterns at multiple scales. We propose MSMixer, a channel-independent multi-scale MLP architecture that addresses this limitation through three complementary innovations: (i) three parallel scale branches at down-sample factors {1x, 4x, 16x} with independent MLP blocks, (ii) a learnable softmax gate that dynamically weighs branch outputs, and (iii) a DLinear complementary shortcut that provides full-window trend and seasonality context. MSMixer contains only 112K parameters at H=96 and runs at O(T) complexity. Evaluated on four ETT benchmarks with standard chronological splits and three random seeds, MSMixer achieves the lowest average MSE (0.357) among lightweight models, outperforming DLinear (0.386, -7.4%) and NLinear (0.365, -2.1%), winning 12 of 16 configurations. Against five Transformer-based baselines from the literature, MSMixer achieves best or second-best MSE in 9 of 16 configurations while using 5x fewer parameters than PatchTST. Ablation and sensitivity analyses confirm the complementary contributions of the multi-scale branches and the DLinear shortcut.

21 pages, 5 figures, 8 tables. Submitted to International Journal of Machine Learning and Cybernetics (Springer)

This paper introduces an extension of generalised filtering for online applications. Generalised filtering refers to data assimilation schemes that jointly infer latent states, learn unknown model parameters, and estimate uncertainty in an integrated framework -- e.g., estimate state and observation noise -- at the same time (i.e., triple estimation). This framework appears across disciplines under different names, including variational Kalman-Bucy filtering in engineering, generalised predictive coding in neuroscience, and Dynamic Expectation Maximisation (DEM) in time-series analysis. Here, we specialise DEM for ``online'' data assimilation, through a separation of temporal scales. We describe the variational principles and procedures that allow one to assimilate data in a way that allows for a slow updating of parameters and precisions, which contextualise fast Bayesian belief updating about the dynamic hidden states. Using numerical studies, we demonstrate the validity of online DEM (ODEM) using a non-linear -- and potentially chaotic -- generative model, to show that the ODEM scheme can track the latent states of the generative process, even when its functional form differs fundamentally from the dynamics of the generative model. Framed from a neuro-mimetic predictive coding perspective, ODEM offers a biologically inspired solution to online inference, learning, and uncertainty estimation in dynamic environments.

We describe the R package EstemPMM, which implements the Polynomial Maximization Method (PMM) for parameter estimation under non-Gaussian errors. PMM exploits higher-order cumulants of the error distribution -- specifically the third standardized moment gamma_3 and fourth standardized moment gamma_4 -- to construct estimators that outperform ordinary least squares (OLS) whenever the errors are asymmetric or leptokurtic. The package provides a unified interface for linear regression (lm_pmm2, lm_pmm3), autoregressive and moving-average time-series models (ar_pmm2, ma_pmm2, arma_pmm2, arima_pmm2, and seasonal variants), a data-driven dispatch function (pmm_dispatch) that automatically selects OLS, PMM2, or PMM3 based on the sample skewness and excess kurtosis, and Monte Carlo comparison utilities. The implementation uses R's S4 class system and follows standard generic interfaces (coef, fitted, residuals, predict, summary, AIC, logLik, vcov, confint). Asymptotic efficiency is characterised by Kunchenko-style coefficients g_2, g_3 in [0,1], defined as the ratios of the asymptotic variance of the PMM2 and PMM3 estimators to that of OLS. Monte Carlo experiments confirm the theoretical values and a WTI crude-oil case study illustrates the dispatcher and parameter-precision benefits of PMM2 on real heavy-tailed data. EstemPMM version 0.3.2 is available from CRAN at https://CRAN.R-project.org/package=EstemPMM under the GPL-3 licence.

R package, 9 sections, 10 figures, 9 tables. EstemPMM version 0.3.2 on CRAN

Accelerating the inference of large language models (LLMs) has been a critical challenge in generative AI. Speculative decoding (SD) substantially improves LLM inference efficiency. However, its utility is limited by a fundamental constraint: the draft and target models must share the same vocabulary, thus limiting the herd of available draft models and often necessitating the training of a new model from scratch. Inspired by Dynamic Time Warping (DTW), a classic algorithm for aligning time series, we propose the algorithm TokenTiming for universal speculative decoding. It operates by re-encoding the draft token sequence to get a new target token sequence, and then uses DTW to build a mapping to transfer the probability distributions for speculative sampling. Benefiting from this, our method accommodates mismatched vocabularies and works with any off-the-shelf models without retraining and modification. We conduct comprehensive experiments on various tasks, demonstrating 1.57x speedup. This work enables a universal approach for draft model selection, making SD a more versatile and practical tool for LLM acceleration.

This study explores quantum and classical hybrid architectures for financial time-series fore casting, focusing on Quantum Long Short-Term Memory (QLSTM) networks and Quantum Reservoir Computing (QRC), using univariate and multivariate lag structures on real financial data. We assess how lag embeddings affect predictive accuracy and robustness. Data are en coded into quantum states via amplitude encoding, enabling efficient representation of normalized lagged observations under realistic qubit constraints. The recurrent dynamics of QLSTM and the reservoir of QRC are implemented as parameterized quantum circuits, while classical optimizers train the readout and, where applicable, variational circuit parameters. We benchmark quantum models against classical LSTM and reservoir computing using common error like metrics. Our results show that, with suitable lag selection and amplitude encoding, quantum-enhanced archi tectures match classical baselines in univariate settings and can modestly outperform them in multivariate regimes with correlated inputs, where expressive encodings are most beneficial.

Inference of brain functional connectivity networks from resting-state fMRI data is a key focus in neuroimaging. This paper introduces new Bayesian approaches for inferring a functional connectivity graph from multivariate resting-state fMRI time series of a single subject. Our methods rely on novel Bayesian priors on correlation matrices and a dedicated prior elicitation framework, which translates prior beliefs about the expected level and variability of correlations into interpretable hyperparameter choices, enabling the construction of expert-informed priors. When combined with a Gaussian likelihood, these priors also exhibit computational advantages. Compared to most existing methods for this problem that estimate constant weights, our model provides distributional weights defined by the posterior distributions for the connectivity graph, yielding more robust point estimates through the regularizing effect of expert-informed priors, evaluating uncertainty, and enabling a range of post-inference analyses. In particular, we derive a procedure for identifying significant connectivities based on posterior distributions of weights and credible sets. To the best of our knowledge, only one existing Bayesian functional connectivity model is applicable to single-subject resting-state fMRI data, making our approach a valuable addition to the field and demonstrating superior performance in our experiments.

Temporal graphs are graphs where the presence or properties of their vertices and edges change over time. When time is discrete, a temporal graph can be defined as a sequence of static graphs over a discrete time span, called lifetime, or as a single graph where each edge is associated with a specific set of time instants where the edge is alive. For static graphs, Courcelle's Theorem asserts that any graph problem expressible in monadic second-order logic can be solved in linear time on graphs of bounded tree-width. We propose the first adaptation of Courcelle's Theorem for monadic second-order logic on temporal graphs that does not explicitly rely on a parameter proportional to the lifetime, or defined as the maximum number of time-edges incident with any vertex which in the worst case is higher than the lifetime. We then introduce the notion of derivative over a sliding time window of a chosen size, and define the tree-width and twin-width of the temporal graph's derivative. We exemplify its usefulness with meta-theorems with respect to a temporal variant of first-order logic. The resulting logic expresses a wide range of temporal graph problems including a version of temporal cliques, an important notion when querying time series databases for community structures.

Recently, large language models (LLMs) have shown great promise in time series forecasting. However, most existing LLM-based forecasting methods still follow a static generative paradigm that directly maps historical observations to future values in a single pass. Under this paradigm, forecasting is constrained by limited temporal pattern extraction, single-round acquisition of contextual features, one-shot forecast generation, and lack of support from ensemble forecasts. To address these limitations, in this work, we propose CastFlow, a dynamic agentic forecasting framework that enables multi-view temporal pattern extraction, multi-round contextual features acquisition, iterative forecast refinement, and forecasting with ensemble forecasts. First, CastFlow organizes the forecasting process into planning, action, forecasting, and reflection, establishing an agentic workflow. Second, this workflow is supported by a memory module that retrieves prior experience and a multi-view toolkit that constructs diagnostic evidence and provides a reliable ensemble forecast baseline. Third, CastFlow adopts a role-specialized design that combines general-purpose reasoning with specialized numerical forecasting. Under this design, a frozen LLM preserves general-purpose reasoning, while a fine-tuned domain-specific LLM performs evidence-guided numerical forecasting based on the ensemble forecast baseline, rather than from scratch. To optimize a fine-tuned domain-specific LLM, we further develop a two-stage workflow-oriented training that combines supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR). To evaluate the effectiveness of CastFlow, we conduct extensive experiments on diverse datasets and show that it achieves superior overall results against strong baselines. We hope that this work can serve as a step toward more adaptive and accurate time series forecasting.

Deep time series forecasting has emerged as a rapidly growing field in recent years. Despite the exponential growth of community interests, progress on standard benchmarks is often limited to marginal improvements. A common consensus of the community is that time series forecasting inherently faces a non-zero error lower bound due to its partially observable and uncertain nature. However, a fundamental question arises: how to estimate the performance upper bound of deep time series forecasters? We delve into univariate time series forecasting, a prevalent forecasting paradigm spanning traditional statistical models to advanced time series foundation models. Going beyond classical series-wise predictability metrics, we realize that the forecasting performance is highly related to window-wise properties due to the sequence-to-sequence forecasting paradigm of deep time series models and introduce a quantitative measurement of window-wise pattern complexity. Through rigorous statistical analyses over more than 4700 newly trained deep forecasting models, we discover a consistent empirical relationship between the minimum attainable forecasting error of deep models and the complexity of window-wise series patterns, which is termed the accuracy law. We further demonstrate that this empirical finding successfully guides us to identify saturated tasks from widely used benchmarks and derive an effective training strategy for time series foundation models, offering valuable insights for future research.

Large scale portfolio choice is highly sensitive to estimation error, making the preliminary asset selection essential in empirical implementation. Existing selection rules typically rely on scalar returns or low dimensional high frequency summaries, and thus discard intraday risk dynamics that may be relevant for risk adjusted allocation. We propose Metric Dependence Screening (MDS), an asset selection procedure that incorporates high frequency information as object valued data. Each asset day observation is represented as a point-curve object combining daily return with an intraday risk state curve, equipped with a weighted product metric that preserves both reward information and within day risk dynamics. MDS ranks assets by a Fréchet variation based dependence score, measuring how much a risk adjusted target explains the metric dispersion of the asset representations. This yields a simple two stage portfolio procedure: MDS first reduces the investable universe, and standard mean-variance or minimum variance allocation is then applied. We develop a target slicing estimator and establish concentration, sure selection, and rank consistency guarantees under $α$-mixing time series dependence and ultrahigh dimensionality. Simulations show that MDS performs well across both Euclidean and non-Euclidean settings. Using 5 minute data for 2,938 Chinese A-share stocks from July 2023 to December 2025, we demonstrate that MDS improves out of sample portfolio performance over return based and scalar dependence based benchmarks, highlighting the value of preserving intraday risk dynamics.

Time series, characterized by a sequence of data points organized in a discrete-time order, are ubiquitous in real-world scenarios. Unlike other data modalities, time series present unique challenges in learning and modeling due to their intricate and dynamic nature, including the entanglement of nonlinear patterns and time-variant trends. Recent years have witnessed remarkable breakthroughs in time series analysis, with techniques shifting from traditional statistical methods to contemporary deep learning models. In this paper, we delve into the design of deep time series models across various analysis tasks and review the existing literature from two perspectives: basic modules and model architectures. Further, we develop and release Time Series Library (TSLib) as a fair benchmark of deep time series models for diverse analysis tasks. TSLib implements 41 prominent models, including both small- and large-scale time series models, covers 30 datasets from different domains, and supports 5 prevalent analysis tasks. Based on TSLib, we evaluate 16 popular deep time series models and 6 advanced time series foundation models. Empirical findings indicate that models with specific structures are apt only at distinct analytical tasks, providing insights for research and adoption of deep time series models. Code and datasets are available at https://github.com/thuml/Time-Series-Library.

Time series imputation benefits from leveraging cross-feature correlations, yet existing attention-based methods re-discover feature relationships at each layer, lacking persistent anchors to maintain consistent representations. To address this, we propose HELIX, which assigns each feature a learnable feature identity, a persistent embedding that captures intrinsic semantic properties throughout the network. Unlike graph-based methods that rely on predefined topology and assume homogeneous spatial relationships, HELIX learns arbitrary feature dependencies end-to-end from temporal co-variation, naturally handling datasets where features mix spatial locations with semantic variables. Integrated with hybrid temporal-feature attention, HELIX achieves the state-of-the-art performance, surpassing all 16 baselines on 5 public datasets across 21 experimental settings in our evaluation. Furthermore, our mechanistic analysis reveals that HELIX aligns learned feature identities and dependencies with latent physical and semantic structure progressively across layers, demonstrating that it more effectively translates cross-feature structure into imputation accuracy.

Accepted at ICML 2026 (spotlight paper)

Modern data exploration tools often struggle to capture the subtleties of analytical intent, especially when users seek patterns that are difficult to specify using traditional query methods or natural language alone. We introduce a multimodal research probe for querying time-series and geospatial data that integrates free-form sketching, natural language, and visual annotations within a unified interaction space. Users articulate queries by sketching trends or spatial paths and augmenting them with annotations and analytical directives grounded in shared spatial and temporal context. The system employs a hybrid architecture combining geometric sketch matching and visual language models (VLMs) to support queries that interleave pattern matching and semantic constraints. Through a preliminary study with 20 participants, we observed recurring interaction patterns in which participants used spatial, temporal, and visual proximity to relate sketches, annotations, and language. Rather than treating these as isolated inputs, participants relied on their relative placement to disambiguate meaning. We analyze these behaviors as evidence for proximity semantics (PS), a form of deictic disambiguation in which meaning is shaped by the closeness of multimodal elements within a shared interaction space. We present PS as a conceptual lens grounded in observed user behavior, and discuss its implications for the design of future multimodal data exploration systems.

This paper studies simultaneous inference of conditional distributions in nonlinear time series from a sieve M-regression perspective. Existing literature on sieve M-regression has primarily focused on pointwise asymptotics, leaving the development of uncertainty quantification over the entire predictor space unexplored. We address this gap by establishing a uniform Bahadur representation for the sieve M-estimator, accommodating dependent data and a growing number of sieve basis functions. A novel high-dimensional empirical process theory is developed for temporally dependent data, and a specifically designed M-decomposition method is utilized to control high-dimensional complexities. Building on this representation, we develop a convex Gaussian approximation to characterize the asymptotic behavior of the estimator and construct valid simultaneous confidence regions (SCRs). To facilitate practical implementation, we introduce a self-convolved bootstrap algorithm that accurately approximates the distribution of the maximal deviation. Our inferential framework is supported by rigorous error bounds and validated through numerical simulations and real data applications.

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is limited by fragmented datasets, inconsistent evaluation, and models that fail to capture the structure of spectral data. We introduce RamanBench, the first large-scale, fully reproducible benchmark for ML on Raman spectroscopy, consisting of streamlined data access, evaluation protocols and code, as well as a live leaderboard. It unifies 74 datasets (including 16 first released with this benchmark) across four domains, comprising 325,668 spectra and spanning classification and regression tasks under diverse experimental conditions. We benchmark 28 models under a standardized protocol, including classical methods (e.g., PLS), Raman-specific (e.g., RamanNet), Tabular Foundation Model (TFM) (e.g., TabPFN), and time-series approaches (e.g., ROCKET). TFM consistently outperform domain-specific and gradient boosting baselines, while time-series models remain competitive. However, no method generalizes across datasets, revealing a fundamental gap. Therefore, we invite the community to contribute new approaches to our living benchmark, with the potential to accelerate advances in critical applications such as medical diagnostics, biological research, and materials science.

Machine learning-based intrusion detection systems deployed in real-world environments frequently suffer from model degradation due to concept drift, where changes in traffic patterns invalidate training assumptions. To address this, we present FIRCE, a Framework for Intrusion Response and Conformal Evaluation that augments supervised IDS classifiers with conformal evaluation-based uncertainty quantification and drift detection. FIRCE supports four conformal evaluation strategies: Inductive, Cross, Approximate Transductive, and our proposed Approximate Cross-Conformal Evaluator, which achieves robust performance with minimal calibration overhead. FIRCE also introduces an adaptive chunking mechanism that dynamically adjusts evaluation granularity in response to stream volatility, improving drift responsiveness while preserving computational efficiency. Using a custom IoT testbed of 10 commercial devices and time-series network captures under simulated attack and drift conditions, we demonstrate FIRCE's ability to detect distributional shifts and trigger model retraining. We additionally benchmark FIRCE on the CICIDS2018 and UNSW-NB15 datasets to validate its generalizability. Experimental results show that conformal evaluation-based drift detection, combined with adaptive chunking, enables an efficient and robust response to evolving threats.

9 pages, 4 algorithms, 3 tables, 1 figure, accepted by IEEE SmartNets26

Time-series anomaly detection (TSAD) is critical in domains such as industrial monitoring, healthcare, and cybersecurity, but it remains challenging due to rare and heterogeneous anomalies and the scarcity of labelled data. This scarcity makes unsupervised approaches predominant, yet existing methods often rely on reconstruction or forecasting, which struggle with complex data, or on embedding-based approaches that require domain-specific anomaly synthesis and fixed distance metrics. We propose ASTER, a framework that generates pseudo-anomalies directly in the latent space, avoiding handcrafted anomaly injections and the need for domain expertise. A latent-space decoder produces tailored pseudo-anomalies to train a Transformer-based anomaly classifier, while a pre-trained LLM enriches the temporal and contextual representations of this space. Experiments on three benchmark datasets show that ASTER achieves state-of-the-art performance and sets a new standard for LLM-based TSAD.

Classical estimators for ARIMA parameters (MLE, CSS, OLS) assume Gaussian innovations, an assumption frequently violated in financial and economic data exhibiting asymmetric distributions with heavy tails. We develop and validate the second-order polynomial maximization method (PMM2) for estimating ARIMA$(p,d,q)$ models with non-Gaussian innovations. PMM2 is a semiparametric technique that exploits higher-order moments and cumulants without requiring full distributional specification. Monte Carlo experiments (128,000 simulations) across sample sizes $N \in {100, 200, 500, 1000}$ and four innovation distributions demonstrate that PMM2 substantially outperforms classical methods for asymmetric innovations. For ARIMA(1,1,0) with $N=500$, relative efficiency reaches 1.58--1.90 for Gamma, lognormal, and $χ^2(3)$ innovations (37--47% variance reduction). Under Gaussian innovations PMM2 matches OLS efficiency, avoiding the precision loss typical of robust estimators. The method delivers major gains for moderate asymmetry ($

We present a unified pipeline for univariate time series classification via complex networks and persistent homology. A time series is mapped to a graph through one of five constructions across three families (visibility (natural and horizontal visibility graphs), transition, and proximity) and the graph is converted to a dissimilarity matrix from which a Vietoris-Rips filtration yields persistence diagrams. These diagrams are vectorized into fixed-length features through persistence landscapes and topological summary statistics. By standardizing the downstream processing, differences in classification performance are attributable to the network construction and distance metric alone. Experiments on twelve UCR benchmarks show that (i) no single construction dominates: the optimal graph type depends on the signal's discriminative structure; (ii) the graph distance metric is a first-order design choice, with diffusion distance uniformly outperforming shortest-path alternatives; and (iii) persistence-based features degrade gracefully under noise, consistent with the classical stability theorem of persistent homology.

Time series forecasting models often exhibit inconsistent performance across datasets with varying statistical and structural properties. Despite the wide range of available forecasting techniques, it remains unclear whether model selection can be reliably guided by simple data characteristics. This paper investigates why rule-based model selection fails in time series forecasting by analyzing the relationship between data-regime descriptors and model performance. A descriptor-based framework is introduced to characterize time series using measurable properties, including trend strength, seasonality, noise level, and temporal dependence. Based on these descriptors, a rule-based selection mechanism is formulated to map data regimes to candidate forecasting models. The approach is evaluated on multiple real-world datasets across different domains and forecasting horizons. The results show that rule-based model selection achieves low accuracy, with correct model identification occurring in only a small fraction of cases. Significant discrepancies are observed between recommended and empirically optimal models, particularly in noisy and mixed regimes. Further analysis reveals that model performance is highly sensitive to both dataset characteristics and forecasting horizon, resulting in substantial ranking instability across scenarios. These findings explain why simple heuristic rules fail to generalize and demonstrate that forecasting performance cannot be reliably predicted using static, descriptor-based approaches. This study provides empirical evidence that model selection in time series forecasting is inherently context-dependent and highlights the need for more adaptive, data-driven strategies.

We argue that long-term forecasting requires learning local Jacobians with explicit spectral structure, going beyond simple conditional mean matching. Our method, Fern, invokes Brenier's theorem to directly parameterize the Jacobian as a symmetric positive semi-definite (SPD) factorization, treating forecasting as the optimal transport of probability mass from a fixed Gaussian source to data-dependent ellipsoids. This formulation reduces the computational cost of eigendecomposition from cubic to linear time while providing interpretable, geometry-aware projections. To rigorously evaluate robustness, we introduce a synthetic benchmark with controlled non-stationary shocks alongside new metrics like Effective Prediction Time (EPT). Fern demonstrates exceptional stability, outperforming baselines like DLinear and Koopa by over two orders of magnitude (up to 790x) on nonstationary settings where standard benchmarks fail to expose model brittleness.

Accepted by ICML 2026. Public code at https://anonymous.4open.science/r/ FernPaper-58B4

Time-series generative models often lack control over temporal granularity, forcing users to accept whatever granularity the model produces. To enable truly user-driven generation, we introduce TimeTok, a unified framework for Granularity-Controllable Time-Series Generation (GC-TSG), which generates time series at any target granularity from any coarser input (e.g., rough sketches) or from scratch. At the core of TimeTok is a hierarchical tokenization strategy that maps time series into an ordered sequence of tokens, from coarse to fine temporal granularity. Our autoregressive generation process operates across these granularity levels, producing token blocks that are decoded back into continuous time series. This design naturally enables GC-TSG - including standard generation - within a single framework, where controlling the number of token blocks provides explicit control over output detail. Experiments show that TimeTok excels at GC-TSG tasks while achieving state-of-the-art performance in standard generation. Furthermore, we showcase TimeTok's potential as a foundational tokenizer by training on multiple datasets with heterogeneous temporal granularities, verifying strong transferability that consistently outperforms models trained on individual datasets. To our knowledge, this is the first unified framework that covers the full generative spectrum for time series, offering a valuable foundation for models that benefit from diverse temporal granularities.

The building energy community lacks a foundational thermal model, i.e., a single pretrained model capable of generalizing across diverse buildings, climates, and control strategies without building-specific calibration. Achieving this vision requires architectural principles that capture universal thermal dynamics rather than memorizing building-specific patterns. We take a step toward this goal by presenting a physics-informed transformer architecture that embeds domain knowledge, e.g., derivative enrichment and Euler-based numerical integration, into a decoder-only framework. We incorporate static building features extracted from simulation models and employ Rotary Position Embedding attention to capture temporal dependencies. Evaluated on the CityLearn dataset spanning 247 residential buildings across three climate zones, our model achieves one-step prediction accuracy (RMSE of 0.30°C in Texas, 0.29°C in Vermont) while outperforming both traditional baselines and fine-tuned Time-Series Foundation Models. We also demonstrate zero-shot transferability: models trained on as few as two buildings generalize to unseen buildings and climate zones without fine-tuning. Despite the limitation of simulated residential buildings, our results establish physics-informed architectural principles as a promising foundation for universal building thermal models.

While deep learning is facing an homogenization across modalities led by Transformers, they are still challenged by shallow linear models in the time-series forecasting task. Our hypothesis is that models should learn a direct link from past to future data points, which we identify as a learning dynamics capability. We develop an original $\texttt{PRO-DYN}$ nomenclature to analyze existing models through the lens of dynamics. Two observations thus emerge: $\textbf{1.}$ under-performing architectures learn dynamics at most partially, $\textbf{2.}$ the location of the dynamics block at the model end is of prime importance. Our systemic and empirical studies both confirm our observations on a set of performance-varying models with diverse backbones. We propose a simple plug-and-play methodology guiding model designs and improvements.

Accepted at ICML 2026

Battery degradation significantly impacts the reliability and efficiency of energy storage systems, particularly in electric vehicles and industrial applications. Predicting the remaining useful life (RUL) of lithium-ion batteries is crucial for optimizing maintenance schedules, reducing costs, and improving safety. Traditional RUL prediction methods often struggle with nonlinear degradation patterns and uncertainty quantification. To address these challenges, we propose a hybrid survival analysis framework integrating survival data reconstruction, survival model learning, and survival probability estimation. Our approach transforms battery voltage time series into time-to-failure data using path signatures. The multiple Cox-based survival models and machine-learning-based methods, such as DeepHit and MTLR, are learned to predict battery failure-free probabilities over time. Experiments conducted on the Toyota battery and NASA battery datasets demonstrate the effectiveness of our approach, achieving high time-dependent AUC and concordance index (C-Index) while maintaining a low integrated Brier score. The data and source codes are available to the public at https://github.com/okic-ai/rul

Standard Ornstein-Uhlenbeck (OU) models often yield biased parameter estimates when measurement error is ignored. While the Ornstein-Uhlenbeck State Space Model (OUSSM) addresses this in univariate settings, multidimensional extensions remain limited. This paper introduces the factor OUSSM to model multi-dimensional, mean-reverting systems with observational noise. We resolve critical identifiability challenges in parameter estimation by establishing necessary constraints and validating the method through extensive simulations. We demonstrate the model's versatility by analyzing human gut microbiome dynamics and North Atlantic Sea Surface Temperature (SST) data. The results reveal distinct latent temporal structures in both biological and environmental systems, establishing the factor OUSSM as a robust framework for multivariate time series analysis.

Recent progress in time-series forecasting has led to rapidly increasing architectural complexity, yet many reported State-of-the-Art gains are statistically fragile or misattributed. We argue that progress requires a shift from model selection to modular attribution, identifying which components truly drive performance. We propose CombinationTS, a self-contained probabilistic evaluation framework that decomposes forecasting models into orthogonal modules--Input Transformation, Embedding, Encoder, Decoder, and Output Transformation--and evaluates them under a shared evaluation condition space. By quantifying each component via marginalized performance ($μ$) and stability ($σ$), CombinationTS enables robust attribution beyond fragile point estimates. Through large-scale paired evaluation, we uncover the Identity Paradox: once the data view (Embedding) is well-designed, a parameter-free Identity Encoder often matches or outperforms complex backbones. We further show that explicit structural priors introduced via Input Transformations yield a more favorable performance-stability trade-off than increasing Encoder complexity, establishing a principled baseline for architectural necessity.

Accepted by ICML 2026 main track. Code available at https://github.com/BenchCouncil/CombinationTS

Automatically discovering personalized sequential events from large-scale time-series data is crucial for enabling precision medicine in clinical research, yet it remains a formidable challenge even for contemporary AI models. For example, while transformers capture rich associations, they are mostly agnostic to event timing and ordering, thereby bypassing potential causal reasoning. Intuitively, we need a method capable of evaluating the "degree of alignment" among patient-specific trajectories and identifying their shared patterns, i.e., the significant events in a consistent sequence. This necessitates treating timing as a true \emph{computable} dimension, allowing models to assign relative timestamps'' to candidate events beyond their observed physical times. In this work, we introduce LITT (Individual-Level Time Transformation), a novel architecture that enables temporary alignment of sequential events on a virtual relative timeline'', thereby enabling \emph{event-timing-focused attention} and personalized interpretations of clinical trajectories. Its interpretability and effectiveness are validated on real-world longitudinal EHR data from 3,276 breast cancer patients to predict the onset timing of cardiotoxicity-induced heart disease. Furthermore, LITT outperforms both the benchmark and state-of-the-art survival analysis methods on public datasets, positioning it as a significant step forward for precision medicine in clinical AI.

Despite recent advances in state space models (SSMs) such as Mamba across various sequence domains, research on their standalone capacity for time series classification (TSC) has remained limited. We propose MambaSL, a framework that minimally redesigns the selective SSM and projection layers of a single-layer Mamba, guided by four TSC-specific hypotheses. To address benchmarking limitations -- restricted configurations, partial University of East Anglia (UEA) dataset coverage, and insufficiently reproducible setups -- we re-evaluate 20 strong baselines across all 30 UEA datasets under a unified protocol. As a result, MambaSL achieves state-of-the-art performance with statistically significant average improvements, while ensuring reproducibility via public checkpoints for all evaluated models. Together with visualizations, these results demonstrate the potential of Mamba-based architectures as a TSC backbone.

accepted at ICLR 2026

Statistical change point (CP) detection methods typically rely on likelihood-based inference and ignore contextual information about plausible CP locations beyond the observed sequence. Although informative priors provide a natural way to incorporate such information, general and computationally efficient methods for doing so are lacking, especially for multiple CP detection. To address this gap, we propose a prior-informed CP detection algorithm (Pi-Change) that incorporates prior information on CP locations through a time-varying penalty term. We prove that the proposed penalty can be embedded in the Pruned Exact Linear Time framework while preserving the dynamic programming recursion and pruning rule required for efficient multiple CP detection. Across simulation studies and three time-series applications, Pi-Change discourages spurious CPs unsupported by prior information, remains robust to prior misspecification, and improves detection accuracy. More broadly, Pi-Change extends multiple CP detection beyond purely data-driven fitting by incorporating partial prior knowledge in a computationally efficient and interpretable way. It is particularly useful when CPs arise from heterogeneous mechanisms or are associated with known external events, helping quantify the delay between an event and the resulting structural change.

Clinical time-series forecasting is increasingly studied for decision support, yet standard aggregate metrics can obscure whether a model is actually useful for the task it is meant to serve. In safety-critical settings, low average error can coexist with dangerous failures in exactly the high-risk regimes that matter most. We present a task-aware evaluation framework for blood glucose forecasting built around two downstream uses: hypoglycemia early warning and insulin dosing decision support. For early warning, we evaluate on real data from three clinical cohorts using event-level recall and false alarms per patient-day, metrics that reflect operational alarm burden rather than aggregate accuracy. We show that models appearing acceptable overall, with recall above 0.9 on the full test set, can fail badly in the post-bolus slice, where insulin-on-board is elevated and missed warnings carry the greatest clinical consequences. Standard forecasting evaluation, however, does not test whether a model can reason about the effects of actions, a requirement for supporting insulin dosing decisions. We therefore add a second, interventional arm using the FDA-accepted UVA/Padova simulator, where we evaluate whether forecasters can predict glucose responses to altered insulin plans in paired factual/counterfactual scenarios. We show that models that look strong on real-data forecasting often fail to predict the direction, magnitude, or ranking of intervention effects, and choose poor insulin doses when evaluated under a clinically motivated cost. Taken together, the two arms reveal a consistent gap between forecasting accuracy and task-relevant usefulness. We release the benchmark, the standardized preprocessing pipeline for public cohorts, and the simulator-based interventional dataset as a reproducible toolkit.

Exogenous variables offer valuable supplementary information for predicting future endogenous variables. Forecasting with exogenous variables needs to consider both past-to-future dependencies (i.e., temporal correlations) and the influence of exogenous variables on endogenous variables (i.e., channel correlations). This is pivotal when future exogenous variables are available, because they may directly affect the future endogenous variables. Many methods have been proposed for time series forecasting with exogenous variables, focusing on modeling temporal and channel correlations. However, most of them use a two-step strategy, modeling temporal and channel correlations separately, which limits their ability to capture joint correlations across time and channels. Furthermore, in real-world scenarios, time series are frequently affected by various forms of noises, underscoring the critical importance of robustness in such correlations modeling. To address these limitations, we propose GCGNet, a Graph-Consistent Generative Network for time series forecasting with exogenous variables. Specifically, GCGNet first employs a Variational Generator to produce coarse predictions. A Graph Structure Aligner then further guides it by evaluating the consistency between the generated and true correlations, where the correlations are represented as graphs, and are robust to noises. Finally, a Graph Refiner is proposed to refine the predictions to prevent degeneration and improve accuracy. Extensive experiments on 12 real-world datasets demonstrate that GCGNet outperforms state-of-the-art baselines.

Mobile network operators must monitor thousands of heterogeneous network elements across the radio access network and the packet core, each exposing high-dimensional KPI time series. The scale and cost of incident labelling make supervised approaches impractical, motivating unsupervised anomaly detection robust to context shifts and nonstationarity. We propose \textbf{C-MTAD-GAT} (\emph{Context-aware Multivariate Time-series Anomaly Detection with Graph Attention}), an anomaly detection framework designed to operate as a single shared model across large populations of network elements. The model combines temporal and feature-wise graph attention with lightweight static and dynamic context conditioning and a dual-head decoder for reconstruction and multi-step forecasting. It produces per-element, per-feature anomaly scores, converted to alerts via fully unsupervised thresholds calibrated from validation residuals. On the TELCO dataset released with DC-VAE \cite{garcia2023onemodel}, C-MTAD-GAT improves event-level affiliation and pointwise F1 while generating fewer alarms than prior graph-attention and VAE-based baselines. We then apply the same system to nation-scale radio access and evolved packet core control-plane counter data from a mobile network operator, where it is deployed. Operator feedback indicates the alerts are actionable and support daily monitoring, showing scalability across domains without relying on labelled incidents.

This work has been submitted to the IEEE for possible publication

Real-world time series forecasting faces the fundamental challenge of non-stationary statistical properties, including shifts in mean and variance over time. While reversible instance normalization (RevIN) has shown promise by stationarizing inputs and denormalizing outputs, it relies on the strong assumption that historical and future distributions remain identical. We observe that in many practical applications, distribution shifts follow cyclical patterns that correlate with periodic positions (e.g., seasonal and holiday volatility). To this end, we propose PAMod, a lightweight yet powerful framework that models cyclical distribution shifts via Phase-Amplitude Modulation in the normalized feature space. PAMod learns periodic embeddings to modulate representations: phase modulation captures mean shifts, while amplitude modulation adapts to variance changes. Crucially, we prove mathematically that modulating in normalized space is equivalent to applying dynamic denormalization, offering an elegant unification of distribution adaptation and representation learning. Extensive experiments on twelve real-world benchmarks demonstrate that PAMod achieves state-of-the-art performance with fewer computational resources. Furthermore, our modulation mechanism, as a novel plug-and-play technique, can improve existing time-series forecasting methods with simple integration.

Reliable periodic patterns serve as a fundamental basis for accurate multivariate time series forecasting. However, existing methods either implicitly extract periodicity through complex model architectures (e.g., Transformers) with high computational overhead or overlook the intrinsic phase-amplitude coupling when modeling periodic components explicitly. To address these issues, we propose a novel Cycle-aware Phase-Amplitude Modulation Network (PAMNet) that explicitly decomposes periodic patterns into complementary phase and amplitude components. The core innovation lies in its dual-branch modulator, featuring dedicated learnable embeddings for phase positioning and amplitude modulation. The phase branch employs cyclical embeddings to capture phase-dependent mean shifts, while the amplitude branch models intensity variations to adapt to changes in variance. A lightweight modulator with element-wise fusion efficiently combines these components, enabling explicit modeling of their interactions without complex attention mechanisms. Extensive experiments on twelve real-world datasets demonstrate that our method achieves state-of-the-art performance through its novel phase-amplitude decoupling mechanism, offering a new perspective for cyclical modeling in time series forecasting.

Biological function arises through the dynamical interactions of multiple subsystems, including those between brain areas, within gene regulatory networks, and more. A common approach to understanding these systems is to model the dynamics of each subsystem and characterize communication between them. An alternative approach is through the lens of control theory: how the subsystems control one another. This approach involves inferring the directionality, strength, and contextual modulation of control between subsystems. However, methods for understanding subsystem control are typically linear and cannot adequately describe the rich contextual effects enabled by nonlinear complex systems. To bridge this gap, we devise a data-driven nonlinear control-theoretic framework to characterize subsystem interactions via the Jacobian of the dynamics. We address the challenge of learning Jacobians from time-series data by proposing the JacobianODE, a deep learning method that leverages properties of the Jacobian to directly estimate it for arbitrary dynamical systems from data alone. We show that JacobianODEs outperform existing Jacobian estimation methods on challenging systems, including high-dimensional chaos. Applying our approach to a multi-area recurrent neural network (RNN) trained on a working memory selection task, we show that the "sensory" area gains greater control over the "cognitive" area over learning. Furthermore, we leverage the JacobianODE to directly control the trained RNN, enabling precise manipulation of its behavior. Our work lays the foundation for a theoretically grounded and data-driven understanding of interactions among biological subsystems.

In this paper, we propose GaMMA, a state-of-the-art (SoTA) large multimodal model (LMM) designed to achieve comprehensive musical content understanding. GaMMA inherits the streamlined encoder-decoder design of LLaVA, enabling effective cross-modal learning between music and language. By incorporating audio encoders in a mixture-of-experts manner, GaMMA effectively unifies both time-series and non-time-series music understanding tasks within one set of parameters. Our approach combines carefully curated datasets at scale with a progressive training pipeline, effectively pushing the boundaries of music understanding via pretraining, supervised fine-tuning (SFT), and reinforcement learning (RL). To comprehensively assess both temporal and non-temporal capability of music LMMs, we introduce MusicBench, the largest music-oriented benchmark, comprising 3,739 human-curated multiple-choice questions covering diverse aspects of musical understanding. Extensive experiments demonstrate that GaMMA establishes new SoTA in the music domain, achieving 79.1% accuracy on MuchoMusic, 79.3% on MusicBench-Temporal, and 81.3% on MusicBench-Global, consistently outperforming previous methods.

Multi-object tracking (MOT) is critical in numerous real-world applications, including surveillance, autonomous driving, and robotics. Accurately predicting object motion is fundamental to MOT, but current methods struggle with the complexities of real-world, non-linear motion (e.g., sudden stops, sharp turns). While recent research has gravitated towards increasingly complex and computationally expensive generative models to tackle this problem, their practical utility is often constrained. This paper challenges that paradigm, arguing that such complexity is not only unnecessary but can be outperformed by a more efficient, purpose-built approach. We introduce the Temporal Convolutional Motion Predictor (TCMP), a novel framework for MOT that leverages a modified Temporal Convolutional Network (TCN) featuring dilated convolutions and a regression head. This design allows for effective motion prediction across arbitrary temporal context lengths. Experimental results demonstrate that our approach achieves state-of-the-art performance, specifically improves upon the previous best method in several key metrics: HOTA (a measure of overall tracking accuracy) increases from 62.3% to 63.4%, IDF1 (a measure of identity preservation) rises from 63.0% to 65.0%, and AssA (a measure of association accuracy) improves from 47.2% to 49.1%. Significantly, TCMP achieves this performance while being highly efficient; it has only 0.014 times the parameters and requires only 0.05 times the computational cost (FLOPs) compared to the SOTA method. while is only 0.014 times the size (in terms of parameters) and requires only 0.05 times the computational cost (in terms of FLOPs). These findings highlight the robustness of our method to advance MOT systems by ensuring adaptability, accuracy, and efficiency in complex tracking environments.

Continuous Glucose Monitoring (CGM) can detect early metabolic subphenotypes (insulin resistance, IR; $β$-cell dysfunction), but population-scale deployment faces two coupled problems. First, the same physiological state appears through multiple views (CGM time series, venous OGTT, Glucodensity summaries), so single-view representations fail to transfer when deployment shifts the modality or setting. Second, baselines perform inconsistently across these shifts. Both problems point to one remedy: representations that abstract away from any single view to capture higher-level temporal and distributional structure. We propose CGM-JEPA, a self-supervised pretraining framework which predicts masked latent representations rather than raw values, yielding abstraction that transfers across modalities. X-CGM-JEPA adds a masked Glucodensity cross-view objective for complementary distributional information. We pretrain on $\sim$389k unlabeled CGM readings from 228 subjects and evaluate on two clinical cohorts ($N=27$ and $N=17$ public-release subsets) across three regimes (cohort generalization, venous-to-CGM transfer, home CGM) under 20-iteration $\times$ 2-fold cross-validation. X-CGM-JEPA ranks first or second on AUROC for both endpoints across all three regimes while no baseline does, exceeding the strongest baseline by up to $+6.5$ pp in cohort generalization and $+3.6$ pp in venous-to-CGM transfer (paired Wilcoxon, $p<0.001$). Under modality shift, it matches mean AUROC while redistributing toward weaker subgroups (ethnicity AUROC gap shrinks 25-54%); on sparse in-domain venous data, the distributional view lifts label-aware clustering (ARI $+39%$, NMI $+40%$). Code and weights: https://github.com/cruiseresearchgroup/CGM-JEPA

Plant phenology-the study of recurrent life cycle events-is essential for understanding ecosystem dynamics and their responses to climate change impacts. While Unmanned Aerial Vehicles (UAVs) and near-surface cameras enable high-resolution monitoring, identifying plant species across time remains computationally challenging. State-of-the-art approaches, specifically Multi-Temporal Convolutional Networks (CNNs), rely on rigid multi-branch architectures that scale poorly with longer time series and require large spatial context windows. In this paper, we present an extensive study on optimizing Vision Transformers (ViTs) for efficient spatio-temporal vegetation pixel classification. We conducted a comprehensive ablation study analyzing seven key design dimensions, including: (i) data normalization; (ii) spectral arrangement; (iii) boundary handling; (iv) spatial context window shape and size; (v) tokenization strategies; (vi) positional encoding; and (vii) feature aggregation strategies. Our method was evaluated on two datasets from the Brazilian Cerrado biome, Serra do Cipó (aerial imagery) and Itirapina (near-surface imagery). Experimental results demonstrate that our ViT approach offers a substantial improvement in computational efficiency while maintaining competitive classification performance. Notably, our ViT reduces Floating Point Operations (FLOPs) by an order of magnitude and maintains constant parameter complexity regardless of the time series length, whereas the CNN baseline scales linearly. Our findings confirm that ViTs are a robust, scalable solution for resource-constrained phenological monitoring systems.

Time series classification (TSC) spans diverse application scenarios, yet labeled data are often scarce, making task-specific training costly and inflexible. Recent reasoning-oriented large language models (LLMs) show promise in understanding temporal patterns, but purely zero-shot usage remains suboptimal. We propose FETA, a multi-agent framework for training-free TSC via exemplar-based in-context reasoning. FETA decomposes a multivariate series into channel-wise subproblems, retrieves a few structurally similar labeled examples for each channel, and leverages a reasoning LLM to compare the query against these exemplars, producing channel-level labels with self-assessed confidences; a confidence-weighted aggregator then fuses all channel decisions. This design eliminates the need for pretraining or fine-tuning, improves efficiency by pruning irrelevant channels and controlling input length, and enhances interpretability through exemplar grounding and confidence estimation. On nine challenging UEA datasets, FETA achieves strong accuracy under a fully training-free setting, surpassing multiple trained baselines. These results demonstrate that a multi-agent in-context reasoning framework can transform LLMs into competitive, plug-and-play TSC solvers without any parameter training. The code is available at https://github.com/SongyuanSui/FETATSC.

8 pages main content, 12 pages total including appendix, 1 figure

Mobile remote identity verification (RIdV) systems are exposed to attacks that manipulate or replace the facial video stream, including presentation attacks, real-time deepfakes, and video injection. Recent European requirements, including ETSI TS 119 461 and CEN/TS 18099, motivate complementary evidence channels beyond camera-based presentation-attack detection. This paper investigates whether passive motion traces recorded during selfie capture provide auxiliary evidence for spoof screening and user verification. We introduce CanSelfie, a dataset of 375 bona fide multi-sensor sequences collected at 50,Hz from 30 participants using a commercial mobile RIdV application, together with stationary, handheld, and temporally shifted attack-proxy scenarios. We benchmark 7 multivariate time-series classifiers and 8 whole-series anomaly detectors across sensor configurations and temporal windows. For spoof screening, accelerometer-only ROCKAD obtains 0.00% false rejection rate (FRR) and 43.8% false acceptance rate (FAR), while QUANT+3-NN obtains the lowest overall FAR of 32.0% at 2.37% FRR; both reject all stationary attack proxies. For same-device and same-session user verification, WEASEL+MUSE reaches 1.07% equal error rate (EER) using 9 sensor channels. The analysis shows that raw accelerometer data, preserving gravity and orientation cues, is the most informative modality, and that closed-set classification accuracy alone does not imply good verification performance because threshold calibration depends on score distributions. The findings suggest that short selfie-capture motion traces contain measurable spoof-related and identity-related information, supporting their use as a low-friction auxiliary signal while also identifying the need for cross-device, cross-session, and real injection-attack evaluation.

12 pages, 5 figures, 8 tables, 51 references, conference

Multivariate time series anomaly detection in ICS has attracted growing attention due to the increasing threat of cyber-physical attacks on critical infrastructure. State-of-the-art methods model inter-sensor relationships from raw time-domain amplitude values, using graph neural networks, Transformers. However, these methods discard the phase spectrum produced by time frequency transformations, We argue that phase information constitutes a complementary and previously overlooked detection modality for ICS anomaly detection. We present PhaseNet++, a frequency-domain autoencoder that operates on the Short-Time Fourier Transform (STFT) of sliding sensor windows, retaining both magnitude and phase spectra. A Phase Coherence Index (PCI), inspired by the Phase Locking Value from neuroscience, summarizes pairwise phase consistency across frequency bins into a continuous adjacency matrix. This matrix guides a graph attention network that propagates information preferentially among phase-synchronized sensors. A sensor-token Transformer encoder captures system-wide structure, and a dual-head decoder reconstructs magnitude and phase jointly via circular and coherence-aware objectives. Evaluated on the Secure Water Treatment (SWaT) benchmark, PhaseNet++ achieves an F1-score of 90.98%, ROC-AUC of 95.66%, and average precision of 91.51%. Ablation studies show that the phase-aware front-end and PCI graph module together add only 264,816 parameters, demonstrating that the phase inductive bias is lightweight. While the absolute F1-score is second best than that of all recent raw-value methods evaluated under different protocols, we position this work as the first systematic study of phase-domain anomaly detection for ICS.

Double-machine-learning pipelines for the Average Dose-Response Function rely on kernel-weighted local-linear smoothers, which inherit unbounded functional influence: a single outlier within a kernel window biases the curve across the entire window. We introduce SHIFT (Self-calibrated Heavy-tail Inlier-Fit with Tempering), a robust DML estimator combining cross-fit nuisance orthogonalization with a kernel-local Welsch-loss second stage optimized by Graduated Non-Convexity, and -- the principal design choice -- a defensive OLS refit whose inlier cutoff is scaled by post-GNC residual MAD rather than the raw-outcome MAD. On a localized-contamination stress test at $p=0.25$ this design choice drops level-RMSE from 1.03 to 0.33 while leaving clean and uniformly-contaminated runs unchanged. Across 1,400 main-sweep fits, SHIFT has competitive worst-case shape recovery (RMSE $0.325$ at $p=0.25$, second to Huber-DML's $0.276$); among the three methods with worst-case RMSE below $0.35$, only SHIFT emits a non-uniform per-sample weight vector, recovering the ground-truth outlier mask at mean $F_1 \approx 0.96$ (range $0.945$--$0.968$) on Gaussian-jump DGPs. We pair the estimator with a six-technique Extreme Value Theory diagnostic suite (Hill, GPD-MLE/PWM, GEV, Mean Excess, parameter stability, causal tail coefficient) that lets a practitioner distinguish Frechet from Weibull regimes and choose between SHIFT and L1 alternatives on empirical grounds. Extensions to binary-treatment CATE (Huber pseudo-outcome X-Learner) and time-series ADRF (block-CV + rolling MAD) are included. A counter-intuitive ablation: linear nuisance models (Ridge, Lasso) outperform gradient-boosted nuisances for robust DML under uniform contamination, inverting the usual more-flexible-is-better heuristic.

77 pages, 43 figures, 35 tables. Code and raw CSVs: https://github.com/EichiUehara/ADRF-Robust-DML

Time series captioning, the task of describing time series in natural language, requires numeric and temporal reasoning, trend interpretation, and contextual understanding. Existing benchmarks, however, often rely on fully synthetic or generic captions, and typically neglect metadata and visual representations. We introduce CaTS-Bench, a comprehensive benchmark for Context-aware Time Series reasoning across 11 diverse domains, centered on a gold-standard evaluation set of 1746 human-rewritten captions that measure how effectively models translate numeric trends into immediately interpretable narratives. To address the scarcity of human-annotated data, we also propose a scalable pipeline for generating high-fidelity synthetic captions, the quality of which we validate. We evaluate leading Vision-Language Models on our benchmark, revealing that even proprietary models struggle to capture numeric nuances in temporal descriptions, while finetuning open-source models on synthetic data yields substantial performance gains. Finally, we release a diagnostic suite of 910 multiple-choice questions and use tailored numeric metrics to gauge time-series-specific reasoning capabilities, establishing CaTS-Bench as a reliable foundation for grounded, multimodal text generation in numeric domains.

9 pages, 6 figures, 4 tables in the main paper. Many more in the appendix

Time series question-answering (TSQA), in which we ask natural language questions to infer and reason about properties of time series, is a promising yet underexplored capability of foundation models. In this work, we present ARFBench, a TSQA benchmark that evaluates the understanding of multimodal foundation models (FMs) on time series anomalies prevalent in software incident data. ARFBench consists of 750 questions across 142 time series and 5.38M data points from 63 production incidents sourced exclusively from internal telemetry at Datadog. We evaluate leading proprietary and open-source LLMs, VLMs, and time series FMs and observe that frontier VLMs perform markedly better than existing baselines; the leading model (GPT-5) achieves a 62.7% accuracy and 51.9% F1. We next demonstrate the promise of specialized multimodal approaches. We develop a novel TSFM + VLM hybrid prototype which we post-train on a small set of synthetic and real data that yields comparable overall F1 and accuracy with frontier models. Lastly, we find models and human domain experts exhibit complementary strengths. We define a model-expert oracle, a best-of-2 oracle selector over model and expert answers, yielding 82.8% F1 and 87.2% accuracy and establishing a new superhuman frontier for future TSQA models. The benchmark is available at https://huggingface.co/datasets/Datadog/ARFBench.

Updated author affiliation

Learning meaningful representations from medical time series (MedTS) such as ECG or EEG signals is a critical challenge. These signals are often high-dimensional, variable-length and rife with noise. Existing self-supervised approaches, such as Masked Autoencoders (MAEs) are highly effective for pre-training general-purpose encoders. However, they do not explicitly learn compact and semantically interpretable latent representations, typically relying on heuristic aggregation strategies such as global average pooling or a designated [CLS] token. We propose a novel framework that compresses a variable-length MedTS into a fixed-size set of $k$ latent Fingerprint Tokens. Our architecture employs a cross-attention bottleneck to generate these tokens and is trained with a dual-objective function. The first objective is a reconstruction loss, which ensures the tokens are \textit{sufficient statistics} for the original data. The second, a diversity penalty based on the Total Coding Rate (TCR), explicitly minimizes the redundancy between tokens, encouraging them to become statistically \textit{disentangled} representations. We present the theoretical justification for our method, framing it as a novel \textbf{Disentangled Rate-Distortion} problem. This approach produces a low-dimensional, interpretable, and sample-efficient representation, where each token is encouraged to capture an independent factor of variation, paving the way for more robust digital biomarkers.

Generative models for time-series imputation achieve strong reconstruction accuracy, yet provide no finite-sample reliability guarantees, a critical limitation in power systems where imputed values inform dispatch and planning. We introduce SPLICE (Self-supervised Predictive Latent Inpainting with Conformal Envelopes), a modular framework coupling latent generative imputation with distribution-free, online-adaptive prediction intervals. A JEPA encoder maps daily load segments into a 64-dimensional latent space; a conditional latent bridge with four sampling modes generates candidate gap trajectories; an hourly-conditioned decoder maps back to signal space; and Adaptive Conformal Inference (ACI) wraps the output with coverage-guaranteed prediction bands. The flow-matching variant achieves comparable quality to DDIM in 5--10 ODE steps (5-10x speedup). On thirteen load datasets (nine proprietary, three UCI Electricity, ETTh1), SPLICE achieves the lowest mean Load-only MSE (0.056), winning 9/12 non-degenerate datasets at 91-day gaps and 18/32 across all gap lengths vs. five established baselines, and produces the best CRPS (0.161, -18.3% vs. the strongest competitor). ACI delivers 93--95% empirical coverage, correcting under-coverage failures of up to 7.5 pp observed with static conformal prediction. A pooled JEPA encoder trained on nine feeds transfers to four unseen domains, matching or exceeding per-dataset oracles with only a quick bridge fine-tuning.

Time series forecasts are widely used to inform decisions. Human decision-makers interpret these forecasts, incorporate prior experience and uncertainty about future outcomes, and then make a decision. In this paper, we propose a new machine learning problem, which we call Foreclassing, which addresses settings in which the aim is to automate human involvement in such decision-making processes. Our aim is to develop a unified end-to-end model that takes a time series as input, produces a forecast, accounts for its predictive uncertainty, and makes a downstream classification decision, enabling models to support or automate such temporal decision-making tasks. Related problems arise across a range of applications, yet the literature lacks both a unified methodology and a formal problem statement. By formalizing the task, we aim to stimulate research on such models and encourage cross-domain collaboration. To solve the Foreclassing problem, we propose a deep Bayesian neural network, ForeClassNet. As part of this framework, we introduce a new type of neural network layer, Boltzmann convolutions, which enable probabilistic learning of kernel sizes in convolutional layers. We evaluate the Foreclassing framework against standard time series classification methods and demonstrate the efficacy of ForeClassNet on real-world Foreclassing datasets from the weather, energy, and finance domains, achieving superior performance relative to state-of-the-art time series classifiers.

20 pages, 1 figure, 15 tables

The proliferation of capable and efficient machine learning (ML) models marks one of the strongest methodological shifts in signal processing (SP) in its nearly 100-year history. ML models support the development of SP systems that represent complex, nonlinear relationships with high predictive accuracy. Adapting these models often requires sequential inference, which differs both theoretically and methodologically from the usual paradigm of ML, where data are often assumed independent and identically distributed. Gaussian processes (GPs) are a flexible yet principled framework for modeling random functions, and they have become increasingly relevant to SP as statistical and ML methods assume a more prominent role. We provide a self-contained, tutorial-style overview of GPs, with a particular focus on recent methodological advances in sequential, incremental, or streaming inference. We introduce these techniques from a signal-processing perspective while bridging them to recent advances in ML. Many of the developments we survey have direct applications to state-space modeling, sequential regression and forecasting, anomaly detection in time series, sequential Bayesian optimization, adaptive and active sensing, and sequential detection and decision-making. By organizing these advances from a signal-processing perspective, we intend to equip practitioners with practical tools and a coherent roadmap for deploying sequential GP models in real-world systems.

53 pages, 7 figures. Accepted to IEEE Signal Processing Magazine

Time Series Foundation Models (TSFMs) have recently emerged as general-purpose forecasting models and show considerable potential for applications in energy systems. However, applications in critical infrastructure like power grids require transparency to ensure trust and reliability and cannot rely on pure black-box models. To enhance the transparency of TSFMs, we propose an efficient algorithm for computing Shapley Additive Explanations (SHAP) tailored to these models. The proposed approach leverages the flexibility of TSFMs with respect to input context length and provided covariates. This property enables efficient temporal and covariate masking (selectively withholding inputs), allowing for a scalable explanation of model predictions using SHAP. We evaluate two TSFMs - Chronos-2 and TabPFN-TS - on a day-ahead load forecasting task for a transmission system operator (TSO). In a zero-shot setting, both models achieve predictive performance competitive with a Transformer model trained specifically on multiple years of TSO data. The explanations obtained through our proposed approach align with established domain knowledge, particularly as the TSFMs appropriately use weather and calendar information for load prediction. Overall, we demonstrate that TSFMs can serve as transparent and reliable tools for operational energy forecasting.

Purpose: Fast detection of plant stress is key to plant phenotyping, precision agriculture, and automated crop management. In particular, efficient irrigation management requires early identification of water stress to optimize resource use while maintaining crop performance. Direct physiological sensing offers the potential to detect stress responses before visible symptoms appear. Methods: In this study, we recorded electrophysiological signals from greenhouse-grown tomato plants subjected to water stress and developed a framework based on machine learning for online stress detection. The recorded time-series data were processed using a processing pipeline that includes statistical feature extraction and selection, automated machine learning or alternatively deep learning, and probability calibration. Results: Across multiple input time horizons, we found that a 30-minute look-back window strikes the best balance between rapid decision-making and classification performance. Using automated machine learning, the framework achieved classification accuracies of up to 92%, outperforming deep learning approaches. Sequential backward selection reduced the feature set while maintaining performance. Importantly, the framework detects transitions from healthy to stressed states in recordings that were not included in the training set. Conclusion: Overall, we provide a decision-support tool for farmers and establish a foundation for biofeedback-driven irrigation control to improve resource efficiency in (semi-)autonomous crop production systems.

Multivariate time series forecasting plays a pivotal role in numerous real-world applications, including financial analysis, energy management, and traffic planning. While Transformer-based architectures have gained popularity for this task, recent studies reveal that simpler MLP-based models can achieve competitive or superior performance with significantly reduced computational cost. In this paper, we propose ITS-Mina, a novel all-MLP framework for multivariate time series forecasting that integrates three key innovations: (1) an iterative refinement mechanism that progressively enhances temporal representations by repeatedly applying a shared-parameter residual mixer stack, effectively deepening the model's computational capacity without multiplying the number of distinct parameters; (2) an external attention module that replaces traditional self-attention with learnable memory units, capturing cross-sample global dependencies at linear computational complexity; and (3) a Harris Hawks Optimization (HHO) algorithm for automatic dropout rate tuning, enabling adaptive regularization tailored to each dataset. Extensive experiments on six widely-used benchmark datasets demonstrate that ITS-Mina achieves state-of-the-art or highly competitive performance compared to eleven baseline models across multiple forecasting horizons.

19 pages, 2 figures, 3 tables, 4 algorithms

Background: Timely, uncertainty-aware forecasting from irregular electronic health records (EHR) can support critical-care decisions, yet most approaches either impute to a grid or sacrifice interpretability. We introduce StructGP, a continuous-time multi-task Gaussian process that couples process convolutions with differentiable structure learning to uncover a sparse, ordered directed acyclic graph (DAG) of inter-variable dependencies while preserving principled uncertainty. We further propose LP-StructGP, which augments StructGP with latent pathways-shared, temporally shifted trajectories inferred via subject-specific coupling filters and a softmax gating mechanism-to capture cross-patient progression patterns. Both models are trained under sparsity and acyclicity constraints (augmented Lagrangian, Adam) using scalable low-rank updates. Results: In simulations, the approach reliably recovers ground-truth graphs (Structural Hamming Distance approaching 0 as cohorts grow) and pathway assignments (high Adjusted Rand Index). On a MIMIC-IV septic shock cohort (n=1,008; norepinephrine, creatinine, mean arterial pressure), StructGP improves short-horizon (6 h) forecasting over independent-task baselines (average RMSE 0.68 [95%CI: 0.63--0.74] vs. 0.88 [0.83-0.94]) and, with 15 additional inputs, markedly outperforms unstructured kernels (0.63 [0.58-0.69] vs. 3.02 [2.85-3.18]) with superior calibration (coverage 0.96 vs. 0.84). On the PhysioNet Challenge (12k patients, 41 variables), StructGP attains competitive accuracy (MAE 3.72e-2) relative to a state-of-the-art graph neural model while maintaining calibrated uncertainty. Conclusion: These results show that structured process convolutions with latent pathways deliver interpretable, scalable, and well-calibrated forecasting for irregular clinical time series.

This manuscript is under review at BioData Mining

Background: The OpenSSF Scorecard is widely used to assess the security posture of open-source software repositories, with the Maintained metric serving as a key indicator of recent maintenance activities, helping users identify actively maintained projects and potentially abandoned dependencies. However, the metric is inherently retrospective, providing only a short-term snapshot based on the past 90 days of repository activity and offering no insight into the future. This limitation complicates risk assessment for developers and organizations that rely on open-source dependencies. Aims: In this paper, we investigate the feasibility of forecasting future maintenance activities as captured by the OpenSSF Maintained score. Method: Focusing on 3,220 GitHub repositories linked to one of the top 1% most central PyPI libraries, as ranked by PageRank, we reconstruct historical Maintained scores over a three-year period and frame the problem as a multivariate time series forecasting task. We study four target representations: the raw Maintained score (0-10), a bucketed score capturing low (0-2), moderate (3-7), and high (8-10) maintenance levels, the numerical trend slope between consecutive scores, and categorical trend types (downward, stable, upward). We compare a machine learning model (Random Forest) and a deep learning model (LSTM) using training windows of 3-12 months and forecasting horizons of 1-6 months. Results: Our results show that future maintenance activity can be forecasted with meaningful accuracy, particularly when using aggregated representations such as bucketed scores and trend types leading to accuracies above 0.95 and 0.79. Notably, simpler machine learning models perform at least on par with deep learning approaches, suggesting that effective forecasting does not require complex architectures.

20 pages, 8 figures, 1 table

Joint probabilistic modeling is essential for forecasting irregular multivariate time series (IMTS) to accurately quantify uncertainty. Existing approaches often struggle to balance model expressivity with consistent marginalization, frequently leading to unreliable or contradictory forecasts. To address this, we propose CircuITS, a novel architecture for probabilistic IMTS forecasting based on probabilistic circuits. Our model is flexible in capturing intricate dependencies between time series channels while structurally guaranteeing valid joint distributions. Experiments on four real world datasets demonstrate that CircuITS achieves superior joint and marginal density estimation compared to state of the art baselines.

Elastic distances like dynamic time warping (DTW) are central to time series machine learning because they compare sequences under local temporal misalignment. Soft-DTW is an adaptation of DTW that can be used as a gradient-based loss by replacing the hard minimum in its dynamic-programming recursion with a smooth relaxation. However, this approach does not directly extend to elastic distances whose transition costs depend on the local alignment context. Move-Split-Merge (MSM) is one such distance: it uses context-aware split and merge penalties and has often outperformed DTW in supervised and unsupervised time series machine learning tasks such as classification and clustering. We introduce Soft-MSM, a smooth relaxation of MSM and an elastic alignment loss with context-aware transition costs. Central to the formulation is a smooth gated surrogate for MSM's piecewise split/merge cost, which enables gradients through both the dynamic-programming recursion and the local transition structure. We derive the forward recursion, backward recursion, soft alignment matrix, closed-form gradient, limiting behaviour, and divergence-corrected formulation. Experiments on 112 UCR datasets show that Soft-MSM gives lower MSM barycentre loss than existing MSM barycentre methods, and yields significantly better clustering and nearest-centroid classification performance than Soft-DTW-based alternatives. An implementation is available in the open-source \texttt{aeon} toolkit.

Forecast reconciliation has become key to improving the accuracy and coherence of forecasts for linearly constrained multiple time series, such as hierarchical and grouped series. Yet, comprehensive software that jointly covers cross-sectional, temporal, and cross-temporal reconciliation has so far been lacking. The R packages FoReco and FoRecoML address this gap by offering a comprehensive and unified framework. The packages respectively implement classical and regression-based linear reconciliation approaches, and non-linear approaches based on machine learning for cross-sectional, temporal and cross-temporal frameworks. Designed for accessibility and flexibility, these packages provide sensible default options that allow new users to apply reconciliation methods with minimal effort, while still giving expert users full control to explore state-of-the-art extensions through customized settings. With this dual focus, FoReco and FoRecoML are versatile tools for practitioners and researchers working on forecast reconciliation.

Causal discovery from time series is a fundamental task in machine learning. However, its widespread adoption is hindered by a reliance on untestable causal assumptions and by the lack of robustness-oriented evaluation in existing benchmarks. To address these challenges, we propose CausalCompass, a flexible and extensible benchmark framework designed to assess the robustness of time-series causal discovery (TSCD) methods under violations of modeling assumptions. To demonstrate the practical utility of CausalCompass, we conduct extensive benchmarking of representative TSCD algorithms across eight assumption-violation scenarios. Our experimental results indicate that no single method consistently attains optimal performance across all settings. Nevertheless, the methods exhibiting superior overall performance across diverse scenarios are almost invariably deep learning-based approaches. We further provide hyperparameter sensitivity analyses to deepen the understanding of these findings. We additionally conduct ablation experiments to explain the strong performance of deep learning-based methods under assumption violations. We also find, somewhat surprisingly, that NTS-NOTEARS relies heavily on standardized preprocessing in practice, performing poorly in the vanilla setting but exhibiting strong performance after standardization. Finally, our work aims to provide a comprehensive and systematic evaluation of TSCD methods under assumption violations, thereby facilitating their broader adoption in real-world applications. The user-friendly implementation, documentation and datasets are available at https://anonymous.4open.science/r/CausalCompass-anonymous-5B4F/.

Major revision from the previous version

Recommendation algorithms have become the dominant mechanism for information distribution on digital platforms, profoundly shaping personalized information consumption environments. However, gender bias, as a significant form of algorithmic discrimination, may cause users to experience unequal exposure within different political information environments. Taking YouTube as a case, we conduct a controlled social-bot field experiment, where male-coded and female-coded profiles are constructed. We track the exposure and click patterns of these bots to analyze their recommendation trajectories. We analyze the distribution of recommended content from two dimensions: allocative bias and structural bias. First, we find statistically significant differences in allocative bias across male-coded and female-coded profiles, particularly in terms of issue distribution, ideological orientation, and political entities. Secondly, we observe structural bias in the political information environments, characterized by distinct clustering patterns. Additionally, time-series analysis shows that exposure pathways continue to be shaped over time by both communities detected in the co-occurrence network and individual profile-level dynamics. Finally, we construct a simple collaborative-filtering model that reproduces the observed gender bias. We argue that gender bias in recommendation systems is reflected not only in the allocation of political content, but also in how community structures shape these environments, reinforcing societal inequalities and highlighting the need for algorithmic fairness.

16 pages, 6 figures, submit to Information Processing & Management

Data-driven methods for computer simulations are blooming in many scientific areas. The traditional approach to simulating physical behaviors relies on solving partial differential equations (PDE). Since calculating these iterative equations is highly both computationally demanding and time-consuming, data-driven methods leverage artificial intelligence (AI) techniques to alleviate that workload. Data-driven methods have to be trained in advance to provide their subsequent fast predictions, however, the cost of the training stage is non-negligible. This paper presents a predictive model for inferencing future states of a specific fluid simulation that serves as a use case for evaluating different training alternatives. Particularly, this study compares the performance of only CPU, multiGPU, and distributed approaches for training a time series forecasting deep learning (DL) model. With some slight code adaptations, results show and compare, in different implementations, the benefits of distributed GPU-enabled training for predicting high-accuracy states in a fraction of the time needed by the computational fluid dynamics (CFD) solver.

Bayesian inference in hidden Markov models (HMMs) can be challenging due to the presence of multimodality in the likelihood function, and consequently in the joint posterior distribution, even after correcting for label switching. The parallel tempering (PT) algorithm, a state-space augmentation method, is a widely used approach for dealing with multimodal distributions. Nevertheless, standard implementation of the PT algorithm may not always be sufficient to effectively explore the high-dimensional, complex multimodal posterior distributions that arise in HMMs. In this work, we demonstrate common pitfalls when implementing the PT algorithm for HMMs, approaches to remedy them, and introduce new non-informative prior distributions that facilitate effective posterior distribution exploration. We analyse time series of blue whale dive data with two 3-state HMMs in a Bayesian framework, one of which includes a categorical covariate in the transition probability matrix to account for the effect of sound stimuli on the whale's behavior. We demonstrate how effective implementation of the modified PT algorithm for Bayesian inference leads to effective exploration of the resultant multimodal posterior distribution and how that affects inference for the underlying movement patterns of the blue whales.

37 pages, 11 figures, to be submitted to Bayesian Analysis, corrected author affiliations

Time-series classification (TSC) has advanced significantly with deep learning, yet most models rely solely on raw numerical inputs, overlooking alternative representations. While texture-based encodings such as Gramian Angular Fields (GAF) and Recurrence Plots (RP) convert time series into 2D images, they often require heavy preprocessing and yield less intuitive representations. In contrast, chart-based visualizations offer more interpretable alternatives and show promise in specific domains; however, their effectiveness remains underexplored, with limited systematic evaluation across chart types, visual encoding choices, and datasets. In this work, we introduce VTBench, a systematic and extensible framework that re-examines TSC through multimodal fusion of raw sequences and chart-based visualizations. VTBench generates lightweight, human-interpretable plots -- line, area, bar, and scatter, providing complementary views of the same signal. We develop a modular architecture supporting multiple fusion strategies, including single-chart visual-numerical fusion, multi-chart visual fusion, and full multimodal fusion with raw inputs. Through experiments across 31 UCR datasets, we show that: (1) chart-only models are competitive in selected settings, particularly on smaller datasets; (2) combining multiple chart types can improve accuracy by capturing complementary visual cues; and (3) multimodal models improve or maintain performance when visual features provide non-redundant information, but may degrade accuracy when they introduce redundancy. We further distill practical guidelines for selecting chart types, fusion strategies, and configurations. VTBench establishes a unified foundation for interpretable and effective multimodal time-series classification.

Time-series data augmentation plays a crucial role in regression-oriented forecasting tasks, where limited data restricts the performance of deep learning models. While Generative Adversarial Networks (GANs) have shown promise in synthetic time-series generation, existing approaches primarily focus on matching marginal data distributions and often overlook the temporal dynamics that naturally exist in the original multivariate time series. When generating multivariate time series, this mismatch leads to distribution shift and temporal drift, thereby degrading the fidelity of the synthetic sequences. In this work, we propose a model-agnostic Markov Chain Monte Carlo (MCMC)-based framework to mitigate distribution shift and preserve temporal dynamics in synthetic time series. We provide a theoretical analysis of how conditional generative models accumulate deviations under sequential generation and demonstrate that the MCMC algorithm can correct these discrepancies by enforcing consistency with empirical transition statistics between neighboring time points. Extensive experiments on the Lorenz, Licor, ETTh, and ILI datasets using RCGAN, GCWGAN, TimeGAN, SigCWGAN, and AECGAN demonstrate that the proposed MCMC framework consistently improves autocorrelation alignment, skewness error, kurtosis error, R$^2$, discriminative score, and predictive score. These results suggest that synthetic time series consistent with the original data require explicit preservation of transition laws rather than solely relying on adversarial distribution matching, thereby offering a principled direction for improving generative modeling of time-series data.

We propose C-MTAD-GAT, an \emph{unsupervised}, \emph{context-aware} graph-attention model for anomaly detection in multivariate time series from mobile networks. C-MTAD-GAT combines graph attention with lightweight context embeddings, and uses a deterministic reconstruction head and multi-step forecaster to produce anomaly scores. Detection thresholds are calibrated \emph{without labels} from validation residuals, keeping the pipeline fully unsupervised. On the public TELCO dataset, C-MTAD-GAT consistently outperforms MTAD-GAT and the Telco-specific DC-VAE, two state-of-the-art baselines, in both event-level and pointwise F1, while triggering substantially fewer alarms. C-MTAD-GAT is also deployed in the Core network of a national mobile operator, demonstrating its resilience in real industrial settings.

Automatic detection of topical trends at scale is both challenging and essential for maintaining a dynamic content ecosystem on social media platforms. In this work, we present a large-scale system for identifying emerging topical trends on Snapchat, one of the world's largest short-video social platforms. Our system integrates multimodal topic extraction, time-series burst detection, and LLM-based consolidation and enrichment to enable accurate and timely trend discovery. To the best of our knowledge, this is the first published end-to-end system for topical trend detection on short-video platforms at production scale. Continuous offline human evaluation over six months demonstrates high precision in identifying meaningful trends. The system has been deployed in production at global scale and applied to downstream surfaces including content ranking and search, driving measurable improvements in content freshness and user experience.

Large Multimodal Models (LMMs) achieve state-of-the-art performance in high-stakes domains like healthcare, yet their reasoning remains opaque. Current interpretability methods, such as attention mechanisms or post-hoc saliency, often fail to faithfully represent the model's decision-making process, particularly when integrating heterogeneous modalities like time-series and text. We introduce Tree-of-Evidence (ToE), an inference-time search algorithm that frames interpretability as a discrete optimization problem. Rather than relying on soft attention weights, ToE employs lightweight Evidence Bottlenecks that score coarse groups or units of data (e.g., vital-sign windows, report sentences) and performs a beam search to identify the compact evidence set required to reproduce the model's prediction. We evaluate ToE across six tasks spanning three datasets and two domains: four clinical prediction tasks on MIMIC-IV, cross-center validation on eICU, and non-clinical fault detection on LEMMA-RCA. ToE produces auditable evidence traces while maintaining predictive performance, retaining over 0.98 of full-model AUROC with as few as five evidence units across all settings. Under sparse evidence budgets, ToE achieves higher decision agreement and lower probability fidelity error than other approaches. Qualitative analyses show that ToE adapts its search strategy: it often resolves straightforward cases using only vitals, while selectively incorporating text when physiological signals are ambiguous. ToE therefore provides a practical mechanism for auditing multimodal models by revealing which discrete evidence units support each prediction.

Epidemic forecasting has become an integral part of real-time infectious disease outbreak response. While collaborative ensembles composed of statistical and machine learning models have become the norm for real-time forecasting, standardized benchmark datasets for evaluating such methods are lacking. Further, there is limited understanding on performance of these methods for novel outbreaks with limited historical data. In this paper, we propose IDOBE, a curated collection of epidemiological time series focused on outbreak forecasting. IDOBE compiles from multiple data repositories spanning over a century of surveillance and across U.S. states and global locations. We perform derivative-based segmentation to generate over 10,000 outbreaks covering multiple outcomes such as cases and hospitalizations for 13 diseases. We consider a variety of information-theoretic and distributional measures to quantify the epidemiological diversity of the dataset. Finally, we perform multi-horizon short-term forecasting (1- to 4-week-ahead) through the progression of the outbreak using 11 baseline models and report on their performance. In addition to standard metrics such as NMSE and MAPE for point forecasts, we include probabilistic scoring rules such as Normalized Weighted Interval Score (NWIS) to quantify the performance. We find that MLP-based methods have the most robust performance, with statistical methods having a slight edge during the pre-peak phase. IDOBE dataset along with baselines are released publicly on https://github.com/NSSAC/IDOBE to enable standardized, reproducible benchmarking of outbreak forecasting methods.

The Probabilistic Transformer (PT) establishes that the Transformer's self-attention plus its feed-forward block is mathematically equivalent to Mean-Field Variational Inference (MFVI) on a Conditional Random Field (CRF). Under this equivalence the Transformer ceases to be a black-box neural network and becomes a programmable factor graph: graph topology, factor potentials, and the message-passing schedule are all explicit and inspectable primitives that can be engineered. PT was originally developed for natural language and in this report we investigate its potential for time series. We first lift PT into the Spatial-Temporal Probabilistic Transformer (ST-PT) to repair PT's missing channel axis and weak per-step semantics, and adopt ST-PT as a shared cornerstone backbone. We then identify three distinct properties that PT/ST-PT offers as a factor-graph model and derive three Research Questions, one per property, that probe how each property can be exploited in time series: RQ1. The graph topology and potentials are direct programmable primitives. Can this be used to inject symbolic time-series priors into ST-PT through structural graph modifications, especially under data scarcity and noise? RQ2. The CRF's factor matrices are the operator's potentials. Can an external condition program these factor matrices on a per-sample basis, so that conditional generation becomes structural rather than feature-level modulation of a fixed one? RQ3. Each MFVI iteration is a Bayesian posterior update on the factor graph. Can this turn the latent transition of latent-space AutoRegressive (AR) forecasting from an opaque MLP into a principled posterior update, and can a CRF teacher distill its latents into the AR student to counter cumulative error? We give one empirical study per question. Together, these three studies position ST-PT as a programmable framework for time-series modeling.

Deep search capabilities have become an indispensable competency for frontier Large Language Model (LLM) agents, yet their development remains dominated by industrial giants. The typical industry recipe involves a highly resource-intensive pipeline spanning pre-training, continual pre-training (CPT), supervised fine-tuning (SFT), and reinforcement learning (RL). In this report, we show that when fueled with informative and high-difficulty trajectories, a simple SFT approach could be surprisingly powerful for training frontier search agents. By introducing three simple data synthesis modifications: scaling knowledge graph size for richer exploration, expanding the tool set size for broader functionality, and strict low-step filtering, we establish a stronger baseline. Trained on merely 10.6k data points, our OpenSeeker-v2 achieves state-of-the-art performance across 4 benchmarks (30B-sized agents with ReAct paradigm): 46.0% on BrowseComp, 58.1% on BrowseComp-ZH, 34.6% on Humanity's Last Exam, and 78.0% on xbench, surpassing even Tongyi DeepResearch trained with heavy CPT+SFT+RL pipeline, which achieves 43.4%, 46.7%, 32.9%, and 75.0%, respectively. Notably, OpenSeeker-v2 represents the first state-of-the-art search agent within its model scale and paradigm to be developed by a purely academic team using only SFT. We are excited to open-source the OpenSeeker-v2 model weights and share our simple yet effective findings to make frontier search agent research more accessible to the community.

This study evaluates the performance of 36 historical CMIP6 GCM trajectories (1979-2005) in reproducing atmospheric circulation over the Iberian Peninsula in the summer months (June-September) using the Lamb Weather Type (WT) classification scheme. Using ERA5 reanalysis as the observational reference, we introduce a methodological framework-applicable to any region worldwide-to evaluate GCM performance. This approach extends traditional daily frequency analysis by evaluating both the daily frequency distribution of WTs and their 24-hour dynamic evolution (i.e., transition probabilities and persistence). Model performance is quantified using the Overlap coefficient. A filtering process is applied where only trajectories that successfully reproduce both daily and conditional distributions with a minimum Overlap threshold $t_{sim}$ across a set number of grid points are retained. The findings show that while several models can adequately reproduce daily WT frequencies (16 out of 36), some struggle to capture day-to-day atmospheric transitions. This leads to a final selection of 12 trajectories over the Iberian Peninsula. Model performance across the region is then evaluated using integrated metrics assessing daily reproduction, conditional reproduction, and transition dynamics. Overall, models from the ec earth3 family-specifically the ec earth3 aerchem trajectory-exhibit the best and most consistent performance across the region. Additionally, the results highlight a geographical performance gap: while models generally represent circulation well in the northwest, they face significant challenges in the central and southern Mediterranean regions of the Peninsula. Ultimately, this study establishes that assessing WT persistence and transitions provides a far more discriminative, objective tool for GCM selection than evaluating daily distributions alone.

Large reasoning models (LRMs) often generate long, seemingly coherent reasoning traces yet still produce incorrect answers, making hallucination detection challenging. Although trajectories contain useful signals, directly using trace text or vanilla hidden states for detection is brittle: traces vary in form and detectors can overfit to superficial patterns rather than answer validity. We introduce Answer-agreement Representation Shaping (ARS), which learns detection-friendly trace-conditioned representations by explicitly encoding answer stability. ARS generates counterfactual answers through small latent interventions, specifically, perturbing the trace-boundary embedding, and labels each perturbation by whether the resulting answer agrees with the original. It then learns representations that bring answer-agreeing states together and separate answer-disagreeing ones, exposing latent instability indicative of hallucination risk. The shaped embeddings are plug-and-play with existing embedding-based detectors and require no human annotations during training. Experiments demonstrate that ARS consistently improves detection and achieves substantial gains over strong baselines. Code is available at: https://github.com/radiolab-ntu/ars_icml2026.

Cross-View Geo-localisation (CVGL) matches ground imagery against satellite tiles to give absolute position fixes, an alternative to GNSS where signals are occluded, jammed, or spoofed. Recent fine-grained CVGL methods regress sub-tile metric pose, but have only been evaluated as one-shot localisers, never as the primary fix in a live pipeline. Inertial sensing provides high-rate relative motion, but accumulates unbounded drift without an absolute anchor. We propose TACO, a tightly-coupled IMU + fine-grained CVGL pipeline that consumes a single GNSS reading at start-up and thereafter operates on onboard sensing alone. A closed-form cross-track error model triggers CVGL before IMU drift exceeds the matcher's capture radius, and a forward-biased five-point multi-crop search keeps inference cost fixed at five forward passes per fix. A yaw-residual gate rejects fixes that disagree with the onboard compass, and an anisotropic body-frame noise model scales each Unscented Kalman Filter update by per-fix confidence. A factor graph with vetted loop closures provides an offline smoothed trajectory. On the KITTI raw dataset, TACO reduces median Absolute Trajectory Error (ATE) from 97.0m (IMU-only) to 16.3m, a 5.9 times reduction, at <0.1 ms per-frame fusion cost and a 5-10% camera duty cycle. Code is available: github.com/tavisshore/TACO.

The rapid advancement of electric vertical takeoff and landing (eVTOL) aircraft offers a promising opportunity to alleviate urban traffic congestion but is still limited by excessive power demands, especially during the takeoff phase. Thus, developing optimal takeoff trajectories for minimum energy consumption becomes essential for broader eVTOL aircraft applications. Conventional optimal control methods (such as dynamic programming and linear quadratic regulator) provide highly efficient and well-established solutions but are prohibited by problem dimensionality and complexity. Deep reinforcement learning (DRL) emerges as a special type of artificial intelligence tackling complex, nonlinear systems; however, the training difficulty is a key bottleneck that hinders DRL applications. To address these challenges, we propose the transformer-guided DRL to alleviate the training difficulty by exploring a realistic state space at each time step using a transformer. The proposed transformer-guided DRL was demonstrated on an optimal takeoff trajectory design of an eVTOL drone for minimal energy consumption while meeting takeoff conditions (i.e., minimum vertical displacement and minimum horizontal velocity) by varying control variables (i.e., power and wing angle to the vertical). Results presented that the transformer-guided DRL agent learned to take off with $4.57\times10^6$ time steps, representing $25%$ of the $19.79\times10^6$ time steps needed by a vanilla DRL agent. In addition, the transformer-guided DRL achieved $97.2%$ accuracy on the optimal energy consumption compared against the simulation-based optimal reference, while the vanilla DRL achieved $96.1%$ accuracy. Therefore, the proposed transformer-guided DRL outperformed vanilla DRL in terms of both training efficiency and optimal design verification.

Conference version with 12 pages and 3 figures

To address panoramic distortion, large search space, and identity ambiguity under a 360° FoV, OmniTrack++ adopts a feedback-driven framework that progressively refines perception with trajectory cues. A DynamicSSM block first stabilizes panoramic features, implicitly alleviating geometric distortion. On top of normalized representations, FlexiTrack Instances use trajectory-informed feedback for flexible localization and reliable short-term association. To ensure long-term robustness, an ExpertTrack Memory consolidates appearance cues via a Mixture-of-Experts design, enabling recovery from fragmented tracks and reducing identity drift. Finally, a Tracklet Management module adaptively switches between end-to-end and tracking-by-detection modes according to scene dynamics, offering a balanced and scalable solution for panoramic MOT. To support rigorous evaluation, we establish the EmboTrack benchmark, a comprehensive dataset for panoramic MOT that includes QuadTrack, captured with a quadruped robot, and BipTrack, collected with a bipedal wheel-legged robot. Together, these datasets span wide-angle environments and diverse motion patterns, providing a challenging testbed for real-world panoramic perception. Extensive experiments on JRDB and EmboTrack demonstrate that OmniTrack++ achieves state-of-the-art performance, yielding substantial HOTA improvements of +3.94 on JRDB and +15.03 on QuadTrack over the original OmniTrack. These results highlight the effectiveness of trajectory-informed feedback, adaptive paradigm switching, and robust long-term memory in advancing panoramic multi-object tracking. Datasets and code will be made available at https://github.com/xifen523/OmniTrack.

Extended version of CVPR 2025 paper arXiv:2503.04565. Datasets and code will be made publicly available at https://github.com/xifen523/OmniTrack

LLM agents rely heavily on high-quality trajectory data to guide their problem-solving behaviors, yet producing such data requires substantial task design, high-capacity model generation, and manual filtering. Despite the high cost of creating these datasets, existing literature has overlooked copyright protection for LLM agent trajectories. This gap leaves creators vulnerable to data theft and makes it difficult to trace misuse or enforce ownership rights. This paper introduces ActHook, the first watermarking method tailored for agent trajectory datasets. Inspired by hook mechanisms in software engineering, ActHook embeds hook actions that are activated by a secret input key and do not alter the original task outcome. Like software execution, LLM agents operate sequentially, allowing hook actions to be inserted at decision points without disrupting task flow. When the activation key is present, an LLM agent trained on watermarked trajectories can produce these hook actions at a significantly higher rate, enabling reliable black-box detection. Experiments on mathematical reasoning, web searching, and software engineering agents show that ActHook achieves an average detection AUC of 94.3 on Qwen-2.5-Coder-7B while incurring negligible performance degradation.

23 pages, 10 figures; accepted by ICML 2026

Getting tools that allow simple representations and comparisons of a set of categorical trajectories is of major interest for statisticians. Without loosing any information, we associate to each state a binary random indicator function, taking values in ${0,1}$, and turn the problem of statistical description of the categorical trajectories into a multivariate functional principal components analysis. This viewpoint encompasses experimental frameworks where two or more states can be observed simultaneously. The sample paths being piecewise constant, with a finite number of jumps, this a rare case in functional data analysis in which the trajectories are not supposed to be continuous and can be observed exhaustively. Under the weak hypothesis assuming only continuity in probability of the $0-1$ trajectories, the means and the (multivariate) covariance function are continuous and have interpretations in terms of departure from independence of the joint probabilities. Considering a functional data point of view, we show that the binary trajectories, which are right-continuous functions with left-hand limits, can be seen as random elements in the Hilbert space of square integrable functions. The multivariate functional principal components are simple to interpret and we show that we can get consistent estimators of the mean trajectories and the covariance functions under weak regularity assumptions. The ability of the approach to represent categorical trajectories in a small dimension space is illustrated on a data set of sensory perceptions, considering different gustometer-controlled stimuli experiments.

This paper explores the benefits of computing arborescent trajectories (trajectory-trees) instead of commonly used sequential trajectories for partially observable robotic planning problems. In such environments, a robot infers knowledge from observations, and the optimal course of action depends on these observations. \revise{Trajectory-trees, optimized in belief space, naturally capture this dependency by branching where the belief state is expected to evolve into multiple distinct scenarios, such as upon receiving an observation. Unlike sequential trajectories, which model a single forward evolution of the system, trajectory-trees capture multiple possible contingencies.} First, we focus on Model Predictive Control (MPC) and demonstrate the benefits of planning tree-like trajectories. We formulate the control problem as the optimization of a tree with a single branching (PO-MPC). This improves performance by reducing control costs through more informed planning. To satisfy the real-time constraints of MPC, we develop an optimization algorithm called Distributed Augmented Lagrangian (D-AuLa), which leverages the decomposability of the PO-MPC formulation to parallelize and accelerate the optimization. We apply the method to both linear and non-linear MPC problems using autonomous driving examples. Second, we address Task And Motion Planning (TAMP), and introduce a planner (PO-LGP) reasoning on decision trees at task level, and trajectory-trees at motion-planning level. This approach builds upon the Logic-Geometric-Programming Framework (LGP) and extends it to partially observable problems. The experiments show the method's applicability to problems with a small belief state size, and scales to larger problems by optimizing explorative policies, which are used as macro-actions in an overarching task plan.

This paper focuses on the alignment of flow matching models with human preferences. A promising way is fine-tuning by directly backpropagating reward gradients through the differentiable generation process of flow matching. However, backpropagating through long trajectories results in prohibitive memory costs and gradient explosion. Therefore, direct-gradient methods struggle to update early generation steps, which are crucial for determining the global structure of the final image. To address this issue, we introduce LeapAlign, a fine-tuning method that reduces computational cost and enables direct gradient propagation from reward to early generation steps. Specifically, we shorten the long trajectory into only two steps by designing two consecutive leaps, each skipping multiple ODE sampling steps and predicting future latents in a single step. By randomizing the start and end timesteps of the leaps, LeapAlign leads to efficient and stable model updates at any generation step. To better use such shortened trajectories, we assign higher training weights to those that are more consistent with the long generation path. To further enhance gradient stability, we reduce the weights of gradient terms with large magnitude, instead of completely removing them as done in previous works. When fine-tuning the Flux model, LeapAlign consistently outperforms state-of-the-art GRPO-based and direct-gradient methods across various metrics, achieving superior image quality and image-text alignment.

Accepted by CVPR 2026. Project page: https://rockeycoss.github.io/leapalign/

Text-to-Video (T2V) models have demonstrated remarkable capability in generating temporally coherent videos from natural language prompts, yet they also risk producing unsafe content such as violence or explicit material. Existing prompt-level defenses are largely inherited from text-to-image safety and operate on the lexical surface of the input, making them vulnerable to jailbreak attacks that disguise harmful intent through rephrasing or adversarial prompting. Moreover, T2V generation introduces a distinctive challenge overlooked by prior work: temporally emergent risk, where a seemingly benign prompt leads to unsafe content through the generator's temporal extrapolation toward narrative coherence. We propose \method{}, a training-free, inference-time defense framework that reformulates T2V safety as a causal intervention in a temporally structured semantic space. TrajShield handles explicit unsafe prompts, jailbreak attacks, and temporally emergent risks in a unified manner by simulating the implied trajectory of a prompt, localizing the causal origin of potential risk, and applying a minimally invasive rewrite that neutralizes the risk while preserving safety-irrelevant semantics. Experiments on T2VSafetyBench across 14 safety categories and multiple T2V backends demonstrate that TrajShield achieves state-of-the-art defenseive performance while maintaining high semantic fidelity, substantially outperforming existing defenses, with an average ASR reduction of 52.44%.

The generation of realistic and controllable GPS trajectories is a fundamental task for applications in urban planning, mobility simulation, and privacy-preserving data sharing. However, existing methods face a two-fold challenge: they lack the deep semantic understanding to interpret complex user travel intent, and struggle to handle complex constraints while maintaining the realistic diversity inherent in human behavior. To resolve this, we introduce InsTraj, a novel framework that instructs diffusion models to generate high-fidelity trajectories directly from natural language descriptions. Specifically, InsTraj first utilizes a powerful large language model to decipher unstructured travel intentions formed in natural language, thereby creating rich semantic blueprints and bridging the representation gap between intentions and trajectories. Subsequently, we proposed a multimodal trajectory diffusion transformer that can integrate semantic guidance to generate high-fidelity and instruction-faithful trajectories that adhere to fine-grained user intent. Comprehensive experiments on real-world datasets demonstrate that InsTraj significantly outperforms state-of-the-art methods in generating trajectories that are realistic, diverse, and semantically faithful to the input instructions.

Representation Engineering typically relies on static refusal vectors derived from terminal representations. We move beyond this paradigm, demonstrating that refusal is a dynamic and sparse process rather than a localized outcome. Using Causal Tracing, we uncover the Refusal Trajectory-a persistent upstream signature that remains intact even when adversarial attacks (e.g., GCG) suppress terminal signals. Leveraging this, we propose SALO (Sparse Activation Localization Operator), an inference-time detector designed to capture these latent patterns. SALO effectively recovers defense capabilities against forced-decoding attacks, improving detection rates from ~0% to >90% where methods relying on terminal states perform poorly.

Accepted to the 43rd International Conference on Machine Learning (ICML 2026). Pre-camera-ready version

Understanding how latent representations evolve during generation is a central open problem in large language model interpretability. We introduce \textbf{Dynamical Manifold Evolution Theory} (DMET), a phenomenological framework that models LLM generation as a controlled dynamical system evolving along a trajectory on a low-dimensional semantic manifold. DMET formalizes the structural correspondence between Transformer components and a first-order ODE governed by a semantic potential $V$, and characterizes trajectory geometry through three falsifiable proxy metrics: state continuity $C$, attractor clustering quality $Q$, and topological persistence $P$, targeting local smoothness, meso-scale basin structure, and global topological organization, respectively. Across six model architectures, four task types, and 1,080 experimental runs, all three metrics consistently predict text quality outcomes -- log-perplexity, grammaticality, and cross-sentence coherence -- after controlling for decoding parameters, with associations surviving Benjamini--Hochberg correction. Ablation and sanity-check experiments confirm that the effects arise from genuine trajectory structure rather than static distributional artefacts. Furthermore, online monitoring of $C$ drives an adaptive decoding controller that reduces perplexity from 48.5 to 14.6 relative to a fixed-parameter baseline, demonstrating that latent dynamics characterization translates directly into actionable generation control.

Knowledge distillation is a key technique for compressing large language models (LLMs), but most existing methods align representations at fixed layers or token-level outputs, ignoring how representations evolve across depth. As a result, the student is only weakly guided to capture the teacher's internal relational structure during distillation, which limits knowledge transfer. To address this limitation, we propose Multi-Granular Trajectory Alignment (MTA), a framework that aligns teacher and student representations along their layer-wise transformation trajectory. MTA adopts a layer-adaptive strategy: lower layers are aligned at the word level to preserve lexical information, while higher layers operate on phrase-level spans (e.g., noun and verb phrases) to capture compositional semantics. We instantiate this idea through a Dynamic Structural Alignment loss that matches the relative geometry among semantic units within each layer. This design is motivated by empirical findings that Transformer representations become increasingly abstract with depth, and is also consistent with linguistic views in which higher-level meaning emerges through the composition of lower-level lexical units. We further incorporate a Hidden Representation Alignment loss to directly align selected teacher-student layers. Experiments show that MTA consistently outperforms state-of-the-art baselines on standard benchmarks, with ablations confirming the contribution of each component.

Large-scale GPS trajectory data offer rich observations of human mobility, yet assigning trip purposes to detected stops remains challenging due to the absence of individual-level ground truth, spatial uncertainty from GPS noise and incomplete points of interest (POIs) coverage, and fundamental behavioral differences across trip purposes. We propose a weakly supervised framework integrating neighborhood-level POI semantic zones with distance-weighted spatial likelihoods, differentiated inference strategies for mandatory and non-mandatory activities, and a multi-phase Pareto optimization that jointly minimizes distributional divergence from household travel survey statistics and maximizes inference reliability without requiring annotated labels. Evaluated on over 81 million staypoints in Los Angeles, the framework reduces activity type frequency Jensen-Shannon distance (JSD) by 23%, start time JSD by 48%, and duration JSD by 12% respectively relative to a comparable baseline. The proposed approach provides a scalable and uncertainty-aware path from raw GPS trajectories to semantically annotated mobility data for travel demand modeling and transportation policy analysis.

Effectively stratifying patient risk in chronic diseases like glaucoma is a major clinical challenge. Clinicians need tools to identify patients at high risk of progression from sparse and irregularly-sampled electronic health records (EHRs). We propose a novel deep kernel learning (DKL) architecture that leverages a Gaussian Process (GP) backend. The GP's kernel is defined by a transformer-based feature extractor applied to clinical-BERT embeddings to model glaucoma patient trajectories from multimodal EHR data. Our method successfully identifies three clinically distinct patient subgroups. Crucially, the model learns to decouple disease progression from current severity, identifying a high-risk group with a worsening trajectory despite having better average visual acuity than a second, stably poor group. This reveals that the model learns to identify progression risk rather than just the current disease state. This ability to stratify patients based on their risk trajectory progression offers a powerful tool for clinical decision support, enabling targeted interventions for high-risk individuals and improving the management of glaucoma care.

End-to-end (E2E) autonomous driving presents a promising approach for translating perceptual inputs directly into driving actions. However, prohibitive annotation costs and temporal data quality degradation hinder long-term real-world deployment. While combining imitation learning (IL) and reinforcement learning (RL) is a common strategy for policy improvement, conventional RL training relies on delayed, event-based rewards-policies learn only from catastrophic outcomes such as collisions, leading to premature convergence to suboptimal behaviors. To address these limitations, we introduce GSDrive, a framework that exploits 3D Gaussian Splatting (3DGS) for differentiable, physics-based reward shaping in E2E driving policy improvement. Our method incorporates a flow matching-based trajectory predictor within the 3DGS simulator, enabling multi-mode trajectory probing where candidate trajectories are rolled out to assess prospective rewards. This establishes a bidirectional knowledge exchange between IL and RL by grounding reward functions in physically simulated interaction signals, offering immediate dense feedback instead of sparse catastrophic events. Evaluated on the reconstructed nuScenes dataset, our method surpasses existing simulation-based RL driving approaches in closed-loop experiments. Code is available at https://github.com/ZionGo6/GSDrive.

Large language model (LLM) agents deployed in clinical settings often exhibit abrupt, threshold-driven behavior, offering little visibility into accumulating risk prior to escalation. In real-world care, however, clinicians act on gradually rising concern rather than instantaneous triggers. We study whether explicit state dynamics can expose such pre-escalation signals without delegating clinical authority to the agent. We introduce a lightweight agent architecture in which a memoryless clinical risk encoder is integrated over time using first- and second-order dynamics to produce a continuous escalation pressure signal. Across synthetic ward scenarios, stateless agents exhibit sharp escalation cliffs, while second-order dynamics produce smooth, anticipatory concern trajectories despite similar escalation timing. These trajectories surface sustained unease prior to escalation, enabling human-in-the-loop monitoring and more informed intervention. Our results suggest that explicit state dynamics can make LLM agents more clinically legible by revealing how long concern has been rising, not just when thresholds are crossed.

Recent advancements in diffusion and flow-matching models have demonstrated remarkable capabilities in high-fidelity image synthesis. A prominent line of research involves reward-guided guidance, which steers the generation process during inference to align with specific objectives. However, leveraging this reward-guided approach to the task of image editing, which requires preserving the semantic content of the source image while enhancing a target reward, is largely unexplored. In this work, we introduce a novel framework for training-free, reward-guided image editing. We formulate the editing process as a trajectory optimal control problem where the reverse process of a diffusion model is treated as a controllable trajectory originating from the source image, and the adjoint states are iteratively updated to steer the editing process. Through extensive experiments across distinct editing tasks, we demonstrate that our approach significantly outperforms existing inversion-based training-free guidance baselines, achieving a superior balance between reward maximization and fidelity to the source image without reward hacking.

Poster in ICLR 2026; 22 pages, 9 figures. The code is available at https://github.com/jinhojsk515/ITOC

Omnidirectional micro aerial vehicles (OMAVs) are more capable of doing environmentally interactive tasks due to their ability to exert full wrenches while maintaining stable poses. However, OMAVs often incorporate additional actuators and complex mechanical structures to achieve omnidirectionality. Obtaining precise mathematical models is difficult, and the mismatch between the model and the real physical system is not trivial. The large model-plant mismatch significantly degrades overall system performance if a non-adaptive model predictive controller (MPC) is used. This work presents the $\mathcal{L}_1$-MPC, an adaptive nonlinear model predictive controller for accurate 6-DOF trajectory tracking of an overactuated tiltrotor hexacopter in the presence of model uncertainties and external disturbances. The $\mathcal{L}_1$-MPC adopts a cascaded system architecture in which a nominal MPC is followed and augmented by an $\mathcal{L}_1$ adaptive controller. The proposed method is evaluated against the non-adaptive MPC, the EKF-MPC, and the PID method in both numerical and PX4 software-in-the-loop simulation with Gazebo. The $\mathcal{L}_1$-MPC reduces the tracking error by around 90% when compared to a non-adaptive MPC, and the $\mathcal{L}_1$-MPC has lower tracking errors, higher uncertainty estimation rates, and less tuning requirements over the EKF-MPC. We will make the implementations, including the hardware-verified PX4 firmware and Gazebo plugins, open-source at https://github.com/HITSZ-NRSL/omniHex.

(1) Eq. (10) sign error, inconsistent with Eq. (14). (2) Eq. (15) spurious Coriolis term (skips transport theorem). (3) typo before Eq. (21): _Bω_dot_EKF?_Bτ_dot_EKF. (4) Sec. IV comparison lacks systematic tuning and does not support its claims. (5) the open-source release at github.com/HITSZ-NRSL/omniHex will not happen

Large language models (LLMs) have recently demonstrated strong reasoning capabilities and attracted increasing research attention in the field of autonomous driving (AD). However, safe application of LLMs on AD perception and prediction still requires a thorough understanding of both the dynamic traffic agents and the static road infrastructure. To this end, this study introduces a framework to evaluate the capability of LLMs in understanding the behaviors of dynamic traffic agents and the topology of road networks. The framework leverages frozen LLMs as the reasoning engine, employing a traffic encoder to extract spatial-level scene features from observed trajectories of agents, while a lightweight Convolutional Neural Network (CNN) encodes the local high-definition (HD) maps. To assess the intrinsic reasoning ability of LLMs, the extracted scene features are then transformed into LLM-compatible tokens via a reprogramming adapter. By residing the prediction burden with the LLMs, a simpler linear decoder is applied to output future trajectories. The framework enables a quantitative analysis of the influence of multi-modal information, especially the impact of map semantics on trajectory prediction accuracy, and allows seamless integration of frozen LLMs with minimal adaptation, thereby demonstrating strong generalizability across diverse LLM architectures and providing a unified platform for model evaluation.

Accepted for publication at IEEE Intelligent Vehicles Symposium 2026

End-to-end diffusion planning has shown strong potential for autonomous driving, but the physical feasibility of generated trajectories remains insufficiently addressed. In particular, generated trajectories may exhibit local geometric irregularities, violate trajectory-level kinematic constraints, or deviate from the drivable area, indicating that the commonly used noise-centric formulation in diffusion planning is not yet well aligned with the trajectory space where feasibility is more naturally characterized. To address this issue, we propose FeaXDrive, a feasibility-aware trajectory-centric diffusion planning method for end-to-end autonomous driving. The core idea is to treat the clean trajectory as the unified object for feasibility-aware modeling throughout the diffusion process. Built on this trajectory-centric formulation, FeaXDrive integrates adaptive curvature-constrained training to improve intrinsic geometric and kinematic feasibility, drivable-area guidance within reverse diffusion sampling to enhance consistency with the drivable area, and feasibility-aware GRPO post-training to further improve planning performance while balancing trajectory-space feasibility. Experiments on the NAVSIM benchmark show that FeaXDrive achieves strong closed-loop planning performance while substantially improving trajectory-space feasibility. These findings highlight the importance of explicitly modeling trajectory-space feasibility in end-to-end diffusion planning and provide a step toward more reliable and physically grounded autonomous driving planners.

Deep reinforcement learning (DRL) finds extensive application in autonomous drone navigation within complex, high-risk environments. However, its practical deployment faces a safety-exploration dilemma: soft penalty mechanisms encourage risky trial-and-error, while most constraint-based methods suffer degraded performance under sensor noise and intent uncertainty. We propose Dynamic-TD3, a physically enhanced framework that enforces strict safety constraints while maintaining maneuverability by modeling navigation as a Constrained Markov Decision Process (CMDP). This framework integrates an Adaptive Trajectory Relational Evolution Mechanism (ATREM) to capture long-range intentions and employs a Physically Aware Gated Kalman Filter (PAG-KF) to mitigate non-stationary observation noise. The resulting state representation drives a dual-criterion policy that balances mission efficiency against hard safety constraints via Lagrangian relaxation. In experiments with aggressive dynamic threats, this approach demonstrates superior collision avoidance performance, reduced energy consumption, and smoother flight trajectories.

Reliable real-time trajectory generation is essential for future autonomous spacecraft. While recent progress in nonconvex guidance and control is paving the way for onboard autonomous trajectory optimization, these methods still rely on extensive expert input (e.g., waypoints, constraints, mission timelines, etc.), which limits operational scalability in complex missions such as rendezvous and proximity operations. This paper introduces SAGES (Semantic Autonomous Guidance Engine for Space), a trajectory-generation framework that translates natural-language commands into spacecraft trajectories that reflect high-level intent while respecting nonconvex constraints. Experiments in two settings (fault-tolerant proximity operations with continuous-time constraint enforcement and a free-flying robotic platform) demonstrate that SAGES reliably produces trajectories aligned with human commands, achieving over 90% semantic-behavioral consistency across diverse behavior modes. Ultimately, this work marks an initial step toward language-conditioned, constraint-aware spacecraft trajectory generation, enabling operators to interactively guide both safety and behavior through intuitive natural-language commands with reduced expert burden. Project Website: https://semantic-guidance4space.github.io/

42 pages, 12 figures. Submitted to AIAA Journal of Guidance, Control, and Dynamics

Contact-rich manipulation is challenging due to its high dimensionality, the requirement for long time horizons, and the presence of hybrid contact dynamics. Sampling-based methods have become a popular approach for this class of problems, but without explicit mechanisms for global exploration, they are susceptible to converging to poor local minima. In this paper, we introduce Global-MPPI, a unified trajectory optimization framework that integrates global exploration and local refinement. At the global level, we leverage kernel sum-of-squares optimization to identify globally promising regions of the solution space. To enable reliable performance for the non-smooth landscapes inherent to contact-rich manipulation, we introduce a graduated non-convexity strategy based on log-sum-exp smoothing, which transitions the optimization landscape from a smoothed surrogate to the original non-smooth objective. Finally, we employ the model-predictive path integral method to locally refine the solution. We evaluate Global-MPPI on high-dimensional, long-horizon contact-rich tasks, including the PushT task and dexterous in-hand manipulation. Experimental results demonstrate that our approach robustly uncovers high-quality solutions, achieving faster convergence and lower final costs compared to existing baseline methods.

Human mobility data are used in numerous applications, ranging from public health to urban planning. Human mobility is inherently sensitive, as it can contain information such as religious beliefs and political affiliations. Historically, it has been proposed to modify the information using techniques such as aggregation, obfuscation, or noise addition, to adequately protect privacy and eliminate concerns. As these methods come at a great cost in utility, new methods leveraging development in generative models, were introduced. The extent to which such methods answer the privacy-utility trade-off remains an open problem. In this paper, we introduced a first step towards solving it, by the introduction and application of a new framework for utility evaluation. Furthermore, we provide evidence that privacy evaluation remains a great challenge to consider and that it should be tackled through adversarial evaluation in accordance with the current EU regulation. We propose a new membership inference attack against a subcategory of generative models, even though this subcategory was deemed private due to its resistance over the trajectory user-linking problem.

As agent systems move into increasingly diverse execution settings, trajectory-level safety evaluation and diagnosis require benchmarks that evolve with them. ATBench is a diverse and realistic agent trajectory benchmark for safety evaluation and diagnosis. This report presents ATBench-Claw and ATBench-Codex, two domain-customized extensions that carry ATBench into the OpenClaw and OpenAI Codex / Codex-runtime settings. The key adaptation mechanism is to analyze each new setting, customize the three-dimensional Safety Taxonomy over risk source, failure mode, and real-world harm, and then use that customized taxonomy to define the benchmark specification consumed by the shared ATBench construction pipeline. This extensibility matters because agent frameworks remain relatively stable at the architectural level even as their concrete execution settings, tool ecosystems, and product capabilities evolve quickly. Concretely, ATBench-Claw targets OpenClaw-sensitive execution chains over tools, skills, sessions, and external actions, while ATBench-Codex targets trajectories in the OpenAI Codex / Codex-runtime setting over repositories, shells, patches, dependencies, approvals, and runtime policy boundaries. Our emphasis therefore falls on taxonomy customization, domain-specific risk coverage, and benchmark design under a shared ATBench generation framework.

Structured-workflow agents driven by large language models execute tool calls against sensitive external environments. We propose \codename, a telemetry-driven behavioral anomaly detection firewall. Drawing on sequence-based intrusion detection, \codename\ compiles verified benign tool-call telemetry into a parameterized deterministic finite automaton (pDFA). The model defines permitted tool sequences, sequential contexts, and parameter bounds. At runtime, a lightweight gateway enforces these boundaries via an $O(1)$ state-transition structural lookup, shifting computationally expensive analysis entirely offline. Evaluated on the Agent Security Bench (ASB), \codename\ achieves a 5.6% macro-averaged attack success rate (ASR) across five scenarios. Within three structured workflows, ASR drops to 2.2%, outperforming Aegis, a state-of-the-art stateless scanner, at 12.8%. \codename\ achieves 0% ASR on multi-step and context-sequential attacks in structured settings. Furthermore, against 1,000 algorithmically spliced exfiltration payloads, only 1.4% matched valid structural paths, all of which failed end-to-end string parameter guards (0 successes out of 14 surviving paths, 95% CI [0%, 23.2%]). \codename\ introduces just 2.2~ms of per-call latency (a 3.7$\times$ speedup over \textsc{Aegis}) while maintaining a 2.0% benign task failure rate (BTFR) on benign workloads. Modeling the behavioral trajectory effectively collapses the available attack surface, but unmaintained continuous parameter bounds remain vulnerable to synonym-substitution attacks (18% evasion rate). Thus, exact-match whitelisting of sensitive parameters ultimately bears the final defensive load against execution.

With the acceleration of urbanization and the growth of transportation demands, the safety of vulnerable road users (VRUs, such as pedestrians and cyclists) in mixed traffic flows has become increasingly prominent, necessitating high-precision and diverse trajectory data to support the development and optimization of autonomous driving systems. However, existing datasets fall short in capturing the diversity and dynamics of VRU behaviors, making it difficult to meet the research demands of complex traffic environments. To address this gap, this study developed the OnSiteVRU datasets, which cover a variety of scenarios, including intersections, road segments, and urban villages. These datasets provide trajectory data for motor vehicles, electric bicycles, and human-powered bicycles, totaling approximately 17,429 trajectories with a precision of 0.04 seconds. The datasets integrate both aerial-view natural driving data and onboard real-time dynamic detection data, along with environmental information such as traffic signals, obstacles, and real-time maps, enabling a comprehensive reconstruction of interaction events. The results demonstrate that VRU_Data outperforms traditional datasets in terms of VRU density and scene coverage, offering a more comprehensive representation of VRU behavioral characteristics. This provides critical support for traffic flow modeling, trajectory prediction, and autonomous driving virtual testing. The dataset is publicly available for download at: https://www.kaggle.com/datasets/zcyan2/mixed-traffic-trajectory-dataset-in-from-shanghai.

Resolution of complex post-production issues in large-scale open-source software (OSS) projects requires significant cognitive effort, as developers need to go through long, unstructured and fragmented issue discussion threads before that. In this paper, we present SWE-MIMIC-Bench, an issue trajectory dataset generated from raw GitHub discussions using an automated multi-LLM pipeline. Unlike simple summarization, this pipeline utilizes a group of closed-source LLMs to perform granular tasks: analyzing individual comments with awareness of externally-linked resources, classifying comment analyses into label-specific fields (e.g., root cause, solution plan, implementation progress), and synthesizing label-aware trajectories which capture a structured and coherent narrative of the entire discussion thread. Our pipeline uses five closed-source LLM configurations for distinct purposes: label classification, inline code block and external link summarization, comment analysis, label-specific field classification and trajectory synthesis. By generating concise and reliable trajectories from complex conversation threads, this system can assist developers and researchers of broader software engineering community to understand the experience-driven collaborative approach for issue diagnosis. Furthermore, the generated trajectories can be used to train modern LLM agents to think and act like an expert developer. We evaluated our system on 800 real-world GitHub issues drawn from the SWE-Bench-Pro, SWE-Bench-Multilingual and SWE-Bench-Verified dataset, achieving a 91.7% success rate in extracting 734 high-fidelity reasoning trajectories.

We solve the time-dependent Schrödinger equation by learning the score function, the gradient of the log-probability density, on Bohmian trajectories. In Bohm's formulation of quantum mechanics, particles follow deterministic paths under the classical potential supplemented by a quantum potential depending on the score function of the evolving density. These non-crossing Bohmian trajectories form a continuous normalizing flow governed by the score. We parametrize the score with a neural network and minimize a self-consistent Fisher divergence between the network and the score of the resulting density. We prove that the zero-loss minimizer of this self-consistent objective recovers Schrödinger dynamics for nodeless wave functions, a condition naturally met in quantum vibrations of atoms. We demonstrate the approach on wavepacket splitting in a double-well potential and anharmonic vibrations of a Morse chain. By recasting real-time quantum dynamics as a self-consistent score-driven normalizing flow, this framework opens the time-dependent Schrödinger equation to the rapidly advancing toolkit of modern generative modeling.

8 pages, 5 figues, code at https://github.com/wangleiphy/BohmianFlow

As Large Language Models (LLMs) advance, personalization has become a key mechanism for tailoring outputs to individual user needs. However, most existing methods rely heavily on dense interaction histories, making them ineffective in cold-start scenarios where such data is sparse or unavailable. While external signals (e.g., content of similar users) can offer a potential remedy, leveraging them effectively remains challenging: raw context is often noisy, and existing methods struggle to reason over heterogeneous data sources. To address these issues, we introduce PAT (Personalization with Aligned Trajectories), a reasoning framework for cold-start LLM personalization. PAT first retrieves information along two complementary trajectories: writing-style cues from stylistically similar users and topic-specific context from preference-aligned users. It then employs a reinforcement learning-based, iterative dual-reasoning mechanism that enables the LLM to jointly refine and integrate these signals. Experimental results across real-world personalization benchmarks show that PAT consistently improves generation quality and alignment under sparse-data conditions, establishing a strong solution to the cold-start personalization problem.

We consider the problem of estimating the transition dynamics $T^$ from near-optimal expert trajectories in the context of offline model-based reinforcement learning. We develop a novel constraint-based method, Inverse Transition Learning, that treats the limited coverage of the expert trajectories as a \emph{feature}: we use the fact that the expert is near-optimal to inform our estimate of $T^$. We integrate our constraints into a Bayesian approach. Across both synthetic environments and real healthcare scenarios like Intensive Care Unit (ICU) patient management in hypotension, we demonstrate not only significant improvements in decision-making, but that our posterior can inform when transfer will be successful.

Cinematic camera control relies on a tight feedback loop between director and cinematographer, where camera motion and framing are continuously reviewed and refined. Recent generative camera systems can produce diverse, text-conditioned trajectories, but they lack this "director in the loop" and have no explicit supervision of whether a shot is visually desirable. This results in in-distribution camera motion but poor framing, off-screen characters, and undesirable visual aesthetics. In this paper, we introduce VERTIGO, the first framework for visual preference optimization of camera trajectory generators. Our framework leverages a real-time graphics engine (Unity) to render 2D visual previews from generated camera motion. A cinematically fine-tuned vision-language model then scores these previews using our proposed cyclic semantic similarity mechanism, which aligns renders with text prompts. This process provides the visual preference signals for Direct Preference Optimization (DPO) post-training. Both quantitative evaluations and user studies on Unity renders and diffusion-based Camera-to-Video pipelines show consistent gains in condition adherence, framing quality, and perceptual realism. Notably, VERTIGO reduces the character off-screen rate from 38% to nearly 0% while preserving the geometric fidelity of camera motion. User study participants further prefer VERTIGO over baselines across composition, consistency, prompt adherence, and aesthetic quality, confirming the perceptual benefits of our visual preference post-training.

This paper presents a unified control framework for robust trajectory tracking and moving obstacle avoidance applicable to a broad class of mobile robots. By formulating a generalized kinematic transformation, we convert diverse vehicle dynamics into a strict feedback form, facilitating the design of a Sliding Mode Control (SMC) strategy for precise and robust reference tracking. To ensure operational safety in dynamic environments, the tracking controller is integrated with a Collision Cone Control Barrier Function (C3BF) based safety filter. The proposed architecture guarantees asymptotic tracking in the presence of external disturbances while strictly enforcing collision avoidance constraints. The novelty of this work lies in designing a sliding mode controller for ground robots like the Ackermann drive, which has not been done before. The efficacy and versatility of the approach are validated through numerical simulations and extensive real-world experiments on three distinct platforms: an Ackermann-steered vehicle, a differential drive robot, and a quadrotor drone. Video of the experiments are available at https://youtu.be/dWcxwum96vk

Accurate trajectory prediction is fundamentally challenging due to high scene heterogeneity - the severe variance in motion velocity, spatial density, and interaction patterns across different real-world environments. However, most existing approaches typically train a single unified model, expecting a fixed-capacity architecture to generalize universally across all possible scenarios. This conventional model-centric paradigm is fundamentally flawed when confronting such extreme heterogeneity, inevitably leading to a severe generalization gap, degraded accuracy, and massive computational waste. To overcome this bottleneck, rather than refining restricted model-centric architectures, we propose selective learning, a novel scene-centric paradigm. It explicitly analyzes the characteristics of the underlying scene to dynamically route inputs to the most appropriate expert models. As a concrete implementation of this paradigm, we introduce SceneSelect. Specifically, SceneSelect utilizes unsupervised clustering on interpretable geometric and kinematic features to discover a latent scene taxonomy. A highly decoupled classification module is then trained to assign real-time inputs to these scene categories, and a highly extensible, plug-and-play scheduling policy automatically dispatches the trajectory sequence to the optimal expert predictor. Crucially, this decoupled design ensures excellent generalization capabilities, allowing seamless integration with different off-the-shelf models and robust adaptation across new datasets without requiring computationally expensive joint retraining. Extensive experiments on three public benchmarks (ETH-UCY, SDD, and NBA) demonstrate that our method consistently outperforms strong single-model and ensemble baselines, achieving an average improvement of 10.5%, showcasing the effectiveness of scene-aware selective learning.

This paper has been accepted by ICIC 2026

In Part I of this companion paper series, we introduced SWIFTraj, a new open-source vehicle trajectory dataset collected using a unmanned aerial vehicle (UAV) swarm. The dataset has two distinctive features. First, by connecting trajectories across consecutive UAV videos, it provides long-distance continuous trajectories, with the longest exceeding 4.5 km. Second, it covers an integrated traffic network consisting of both freeways and their connected urban roads. Obtaining such long-distance continuous trajectories from a UAV swarm is challenging, due to the need for accurate time alignment across multiple videos and the irregular spatial distribution of UAVs. To address these challenges, this paper proposes a novel graph-based approach for connecting vehicle trajectories captured by a UAV swarm. An undirected graph is constructed to represent flexible UAV layouts, and an automatic time alignment method based on trajectory matching cost minimization is developed to estimate optimal time offsets across videos. To associate trajectories of the same vehicle observed in different videos, a vehicle matching table is established using the Hungarian algorithm. The proposed approach is evaluated using both simulated and real-world data. Results from real-world experiments show that the time alignment error is within three video frames, corresponding to approximately 0.1 s, and that the vehicle matching achieves an F1-score of about 0.99. These results demonstrate the effectiveness of the proposed method in addressing key challenges in UAV-based trajectory connection and highlight its potential for large-scale vehicle trajectory collection.

Equipping Large Language Model (LLM) agents with domain-specific skills is critical for tackling complex tasks. Yet, manual authoring creates a severe scalability bottleneck. Conversely, automated skill generation often yields fragile or fragmented results because it either relies on shallow parametric knowledge or sequentially overfits to non-generalizable trajectory-local lessons. To overcome this, we introduce Trace2Skill, a framework that mirrors how human experts author skills: by holistically analyzing broad execution experience before distilling it into a single, comprehensive guide. Instead of reacting sequentially to individual trajectories, Trace2Skill dispatches a parallel fleet of sub-agents to analyze a diverse pool of executions. It extracts trajectory-specific lessons and hierarchically consolidates them into a unified, conflict-free skill directory via inductive reasoning. Trace2Skill supports both deepening existing human-written skills and creating new ones from scratch. Experiments in challenging domains, such as spreadsheet, VisionQA and math reasoning, show that Trace2Skill significantly improves upon strong baselines, including Anthropic's official xlsx skills. Crucially, this trajectory-grounded evolution does not merely memorize task instances or model-specific quirks: evolved skills transfer across LLM scales and generalize to OOD settings. For example, skills evolved by Qwen3.5-35B on its own trajectories improved a Qwen3.5-122B agent by up to 57.65 absolute percentage points on WikiTableQuestions. Ultimately, our results demonstrate that complex agent experience can be packaged into highly transferable, declarative skills -- requiring no parameter updates, no external retrieval modules, and utilizing open-source models as small as 35B parameters.

Achieving high-fidelity generation in extremely few sampling steps has long been a central goal of generative modeling. Existing approaches largely rely on distillation-based frameworks to compress the original multi-step denoising process into a few-step generator. However, such methods inherently constrain the student to imitate a stronger multi-step teacher, imposing the teacher as an upper bound on student performance. We argue that introducing \textbf{preference alignment awareness} enables the student to optimize toward reward-preferred generation quality, potentially surpassing the teacher instead of being restricted to rigid teacher imitation. To this end, we propose \textbf{Reward-Aware Trajectory Shaping (RATS)}, a lightweight framework for preference-aligned few-step generation. Specifically, teacher and student latent trajectories are aligned at key denoising stages through horizon matching, while a \textbf{reward-aware gate} is introduced to adaptively regulate teacher guidance based on their relative reward performance. Trajectory shaping is strengthened when the teacher achieves higher rewards, and relaxed when the student matches or surpasses the teacher, thereby enabling continued reward-driven improvement. By seamlessly integrating trajectory distillation, reward-aware gating, and preference alignment, RATS effectively transfers preference-relevant knowledge from high-step generators without incurring additional test-time computational overhead. Experimental results demonstrate that RATS substantially improves the efficiency--quality trade-off in few-step visual generation, significantly narrowing the gap between few-step students and stronger multi-step generators.

This paper presents a trajectory planning method for articulated commercial vehicles, specifically tractor-semitrailers, based on Model Predictive Contouring Control (MPCC). Although MPCC has proven effective for passenger cars, it is generally ill-suited for tractor-semitrailers. These vehicles are significantly larger, the semitrailer follows a different path than the tractor, and reversing maneuvers are unstable and prone to jackknifing. Furthermore, practical driving scenarios often require scenario-dependent prioritization of different vehicle `anchor points', e.g., prioritizing the semitrailer position during docking or the tractor position when parking to charge. Therefore, we extend MPCC to enable scenario-dependent weighting of these anchor points and incorporate explicit road-boundary constraints for the front and rear tractor axles and the semitrailer axle, thereby ensuring that all considered wheels remain within the drivable area. The simulation results demonstrate the successful navigation of a representative logistic scenario in both forward and reverse direction. Furthermore, the influence of the optimization parameters on the trajectories is analyzed, providing insights into controlling the vehicle behavior. Finally, first tests using a full-scale prototype vehicle show the practical applicability of the approach.

Safe and agile trajectory planning is essential for autonomous systems, especially during complex aerobatic maneuvers. Motivated by the recent success of diffusion models in generative tasks, this paper introduces AeroTrajGen, a novel framework for diffusion-based trajectory generation that incorporates control barrier function (CBF)-guided sampling during inference, specifically designed for unmanned aerial vehicles (UAVs). The proposed CBF-guided sampling addresses two critical challenges: (1) mitigating the inherent unpredictability and potential safety violations of diffusion models, and (2) reducing reliance on extensively safety-verified training data. During the reverse diffusion process, CBF-based guidance ensures collision-free trajectories by seamlessly integrating safety constraint gradients with the diffusion model's score function. The model features an obstacle-aware diffusion transformer architecture with multi-modal conditioning, including trajectory history, obstacles, maneuver styles, and goal, enabling the generation of smooth, highly agile trajectories across 14 distinct aerobatic maneuvers. Trained on a dataset of 2,000 expert demonstrations, AeroTrajGen is rigorously evaluated in simulation under multi-obstacle environments. Simulation results demonstrate that CBF-guided sampling reduces collision rates by 94.7% compared to unguided diffusion baselines, while preserving trajectory agility and diversity. Our code is open-sourced at https://github.com/RoboticsPolyu/CBF-DMP.

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Lattice Hamiltonian systems underpin models across condensed matter, nonlinear optics, and biophysics, yet learning their dynamics from data is obstructed by two unknowns: the interaction topology and whether node dynamics are homogeneous. Existing graph-based approaches either assume the graph is given or, as in $α$-separable graph Hamiltonian network, infer it only for separable Hamiltonians with homogeneous node dynamics. We introduce the Hamiltonian Graph Inference Network (HGIN), which jointly recovers the interaction graph and predicts long-time trajectories from state data alone, for both separable and non-separable Hamiltonians and under heterogeneous node dynamics. HGIN couples a structure-learning module -- a learnable weighted adjacency matrix trained under a Hamilton's-equations loss -- with a trajectory-prediction module that partitions edges into physically distinct subgraphs via $k$-means clustering, assigning each subgraph its own encoder and thereby breaking the parameter-sharing bottleneck of conventional GNNs. On three benchmarks -- a Klein--Gordon lattice with long-range interactions and two discrete nonlinear Schrödinger lattices (homogeneous and heterogeneous) -- HGIN reduces long-time energy prediction error and trajectory prediction error by six to thirteen orders of magnitude relative to baselines. A symmetry argument on the Hamiltonian loss further shows that the learned weights encode the parity of the underlying pair potential, yielding an interpretable readout of the system's interaction structure.

Diffusion models have achieved unprecedented success in text-aligned generation, largely driven by Classifier-Free Guidance (CFG). However, standard CFG operates strictly on instantaneous gradients, omitting the intrinsic curvature of the data manifold. Recent methods like Zigzag-sampling (Z-Sampling) explicitly traverse multi-step forward-backward trajectories to probe this curvature, significantly improving semantic alignment. Yet, these explicit traversals triple the Neural Function Evaluation (NFE) cost and introduce unconstrained truncation errors from off-manifold evaluations, causing cumulative drift from the true marginal distribution. In this paper, we theoretically demonstrate that the explicit zigzag sequence is topologically reducible. We propose Implicit Z-Sampling, rigorously proving that intermediate states can be algebraically annihilated via operator dualities, physically eliminating off-manifold approximation errors. To push sampling efficiency to its theoretical lower bound, we introduce $Z^2$-Sampling (Zero-cost Zigzag Sampling). Exploiting the Probability Flow ODE's temporal coherence, $Z^2$-Sampling couples implicit algebraic collapse with a dynamically cached Temporal Semantic Surrogate. This restores the standard 2-NFE baseline without sacrificing semantic exploration. We formally prove via Backward Error Analysis that this discrete collapse inherently synthesizes a directional derivative curvature penalty. Finally, extensive evaluations demonstrate that $Z^2$-Sampling structurally shatters the performance-efficiency Pareto frontier. We validate its universal applicability across diverse architectures (U-Nets, DiTs) and modalities (image/video), establishing seamless orthogonality with advanced alignment frameworks (AYS, Diffusion-DPO).

Diffusion trajectory distillation accelerates sampling by training a student model to approximate the multi-step denoising trajectories of a pretrained teacher model using far fewer steps. Despite strong empirical results, the trade-off between distillation strategy and generative quality remains poorly understood. We provide a theoretical characterization by reinterpreting trajectory distillation as an operator merging problem, differentiating our analysis between two distinct regimes. In the linear Gaussian regime, where approximation error is zero, we isolate optimization error, specifically signal shrinkage driven by finite training time, as the primary bottleneck. This characterization allows us to derive the theoretically optimal merging strategy, which exhibits a variance-driven phase transition and is computable via a Pareto dynamic programming algorithm. In the nonlinear Gaussian mixture regime, we prove that distilling composite steps incurs unavoidable approximation error due to the exponential growth of mixture components, and we quantify how these errors amplify across merges. Together, these results clarify the distinct theoretical mechanisms governing each regime and provide principled guidance for method selection.

Diffusion and flow-matching have emerged as powerful methodologies for generative modeling, with remarkable success in capturing complex data distributions and enabling flexible guidance at inference time. Many downstream applications, however, demand enforcing hard constraints on generated samples (for example, robot trajectories must avoid obstacles), a requirement that goes beyond simple guidance. Prevailing projection-based approaches constrain the entire sampling path to the constraint manifold, which is overly restrictive and degrades sample quality. In this paper, we introduce a novel framework that reformulates hard-constrained sampling as a trajectory optimization problem. Our key insight is to leverage numerical optimal control to steer the sampling trajectory so that constraints are satisfied precisely at the terminal time. By exploiting the underlying structure of flow-matching models and adopting techniques from model predictive control, we transform this otherwise complex constrained optimization problem into a tractable surrogate that can be solved efficiently and effectively. Furthermore, this trajectory optimization perspective offers significant flexibility beyond mere constraint satisfaction, allowing for the inclusion of integral costs to minimize distribution shift and terminal objectives to further enhance sample quality, all within a unified framework. We provide a control-theoretic analysis of our method, establishing bounds on the approximation error between our tractable surrogate and the ideal formulation. Extensive experiments across diverse domains, including robotics (planning), partial differential equations (boundary control), and vision (text-guided image editing), demonstrate that our algorithm, which we name $\textit{HardFlow}$, substantially outperforms existing methods in both constraint satisfaction and sample quality.

Reward hacking in code generation, where models exploit evaluation loopholes to obtain full reward without correctly solving the tasks, poses a critical challenge for Reinforcement Learning (RL) and the deployment of reasoning models. Existing studies have been conducted primarily on synthetic hacking trajectories. However, whether these synthetic behaviors faithfully represent naturally emerging hacking in the wild remains unclear. In this work, we present a systematic analysis of the synthetic vs. in-the-wild discrepancy in reward hacking. We examine to what extent hacking behaviors induced by prompting resemble those emerging during RL training, and whether monitors trained on synthetic trajectories generalize to naturally arising but previously unseen hacking. To scale up the curation of in-the-wild reward hacking trajectories, we modified Group Relative Policy Optimization (GRPO) by injecting conflicting unit tests as tracers and applying a "resampling-until-hack" mechanism. Through controlled comparisons between monitors trained on synthetic versus in-the-wild data, we find that (1) synthetic-data-trained monitors fail to generalize to "in-the-wild" hacking, and (2) monitors trained on our "in-the-wild" trajectories demonstrate stronger generalizability to unseen hacking types. Our results indicate that synthetic reward hacking data may not fully reflect natural reward hacking behaviors, and that relying solely on synthetic data can lead to misleading conclusions. The codebase is available at https://github.com/LichenLillc/CoTMonitoring.git

We present a risk-aware formalism for evaluating system trajectories in the presence of uncertain interactions between the system and its environment. The proposed formalism supports reasoning under uncertainty and systematically handles complex relationships among requirements and objectives, including hierarchical priorities and non-comparability. Rather than treating the environment as exogenous noise, we explicitly model how each system trajectory influences the environment and evaluate trajectories under the resulting distribution of environment responses. We prove that the formalism induces a preorder on the set of system trajectories, ensuring consistency and preventing cyclic preferences. Finally, we illustrate the approach with an autonomous driving example that demonstrates how the formalism enhances explainability by clarifying the rationale behind trajectory selection.

Delayed feedback poses a core challenge for online CVR prediction, forcing a trade-off between label accuracy and data freshness. Existing methods address this through delay modeling or sample reweighting, yet neglect how post-click behaviors evolve over the observation period. To overcome this limitation, we formalize this evolution as feedback trajectory and propose TRACE. Instead of forcing hard labels on unrevealed samples, our method evaluates how well the accumulated feedback status aligns with conversion versus non-conversion, dynamically refining posteriors without waiting for final outcomes. To counteract early-stage trajectory sparsity, we further design a reliability-gated retrospective completer that leverages full-lifecycle data to provide adaptive posterior guidance for unrevealed samples. Extensive experiments validate TRACE's superiority over state-of-the-art baselines and confirm the retrospective completion module as a model-agnostic enhancer for existing systems. Our code is available at https://github.com/LunaZhangxy/TRACE.

Accepted as a SIGIR 2026 short paper

LLM agents fail on the majority of real-world tasks -- GPT-4o succeeds on fewer than 15% of WebArena navigation tasks and below 55% pass@1 on ToolBench (Zhou et al., 2024; Qin et al., 2024) -- yet every failed trajectory is routinely discarded, wasting the dominant source of collected experience. We introduce AgentHER, a framework that recovers this lost training signal by adapting the Hindsight Experience Replay (HER; Andrychowicz et al., 2017) principle to natural-language agent trajectories for offline data augmentation. The key insight is simple: a trajectory that fails goal A is often a correct demonstration for some achievable alternative goal B. AgentHER realises this idea through a four-stage pipeline -- failure classification, outcome extraction, LLM-guided prompt relabeling with confidence gating, and data packaging -- that converts discarded failures into high-quality SFT, DPO, and ShareGPT training data, with both zero-cost rule-based and LLM-judge implementations. On WebArena (Zhou et al., 2024) and ToolBench (Qin et al., 2024), AgentHER improves over success-only SFT by +7.1-11.7 pp across four model families (GPT-4o, Qwen2.5-72B/7B, LLaMA-3.1-8B), while achieving 2x data efficiency -- matching baseline performance with only 50% of successful demonstrations. Gains are consistent from 1.5B to 72B parameters (+5.8-9.2 pp) and compound under iterative redeployment (+2.1 pp over additional rounds). Human evaluation confirms 97.7% relabeling precision under multi-judge verification.

Under the 6G wireless network evolution, the low-altitude Internet of Things (IoT), supported by unmanned aerial vehicles (UAVs) with Integrated Sensing and Communication (ISAC) capabilities, provides ground sensing networks with advanced real-time monitoring and data collection. To maximize data collection volume from distributed IoT nodes, AI-powered data collection technology plays a critical role in enabling intelligent decision-making. Among them, deep reinforcement learning (DRL) has gained particular attention. However, the existing DRL-based work on UAV-assisted IoT nodes data collection rarely address problems such as unknown interference and dynamic data volume. Moreover, these DRL models have high arithmetic requirements and slow convergence speed, making it difficult to carry on UAVs with limited load and arithmetic power. To address these challenges, a hierarchical deep reinforcement learning (HDRL), which can converge quickly and with smaller models, is designed to optimize UAV trajectories and bandwidth allocation to maximize data collection volume. Firstly, the proposed scenario incorporates interference from jammers, dynamic data volume of IoT nodes, and multiple types of obstacles. The entire task is hierarchically structured: the upper-level makes flight trajectory decisions at a coarse temporal granularity, while the lower-level makes bandwidth allocation decisions at a finer temporal granularity. Secondly, a trajectory and bandwidth allocation optimization algorithm based on hierarchical deep deterministic policy gradients (TBH-DDPG) is proposed to solve the problem. Finally, simulation results demonstrate that the proposed algorithm improves convergence speed by 44.44%, and reduces computational cost by 58.05%, compared to non-hierarchical algorithm.

This paper presents DriVerse, a generative model for simulating navigation-driven driving scenes from a single image and a future trajectory. Previous autonomous driving world models either directly feed the trajectory or discrete control signals into the generation pipeline, leading to poor alignment between the control inputs and the implicit features of the 2D base generative model, which results in low-fidelity video outputs. Some methods use coarse textual commands or discrete vehicle control signals, which lack the precision to guide fine-grained, trajectory-specific video generation, making them unsuitable for evaluating actual autonomous driving algorithms. DriVerse introduces explicit trajectory guidance in two complementary forms: it tokenizes trajectories into textual prompts using a predefined trend vocabulary for seamless language integration, and converts 3D trajectories into 2D spatial motion priors to enhance control over static content within the driving scene. To better handle dynamic objects, we further introduce a lightweight motion alignment module, which focuses on the inter-frame consistency of dynamic pixels, significantly enhancing the temporal coherence of moving elements over long sequences. With minimal training and no need for additional data, DriVerse outperforms specialized models on future video generation tasks across both the nuScenes and Waymo datasets. The code and models will be released to the public.

Predicting future trajectories of surrounding traffic agents is critical for safe autonomous navigation and collision avoidance. Despite all advances in the trajectory forecasting realm, the prediction models remains vulnerable to uncertainty caused by occlusions, limited sensing range, and perception errors. Collaborative vehicle-to-vehicle (V2V) approaches help reduce this uncertainty by sharing complementary information. Existing collaborative trajectory prediction methods typically fuse feature maps at the perception stage to construct a holistic scene view. Further this holistic representation is decoded into the future trajectories. Such design incurs substantial communication overhead due to the exchange of high-dimensional feature representations and often assumes idealized bandwidth and synchronization, limiting practical deployment. We address these limitations by shifting collaboration from perception to the prediction module and introducing a late-fusion framework for shared forecasts. The framework is model-agnostic and treats collaborating vehicles as independent asynchronous agents. We evaluate the approach on the OPV2V, V2V4Real, and DeepAccident datasets, comparing individual and collaborative forecasting. Across all datasets, late fusion consistently reduces miss rate and improves trajectory success rate ($\mathrm{TSR}_{0.5}$), defined as the fraction of ground-truth agents with final displacement error below 0.5 m. On the real-world V2V4Real dataset, collaborative prediction improves the success rate by $1.69%$ and $1.22%$ for both intelligent vehicles, respectively, compared with individual forecasting.

With the emergence of powerful data-driven methods in human trajectory prediction (HTP), gaining a finer understanding of multi-agent interactions lies within hand's reach, with important implications in areas such as social robot navigation, autonomous driving, and crowd modeling. This survey reviews some of the most recent advancements in deep learning-based multi-agent trajectory prediction, focusing on studies published between 2020 and 2025. We categorize the existing methods based on their architectural design, their input representations, and their overall prediction strategies, placing a particular emphasis on models evaluated using the ETH/UCY benchmark. Furthermore, we highlight key challenges and future research directions in the field of multi-agent HTP.

Imitation learning is a well-established approach for machine-learning-based control. However, its applicability depends on having access to demonstrations, which are often expensive to collect and/or suboptimal for solving the task. In this work, we present GCImOpt, an approach to learn efficient goal-conditioned policies by training on datasets generated by trajectory optimization. Our approach for dataset generation is computationally efficient, can generate thousands of optimal trajectories in minutes on a laptop computer, and produces high-quality demonstrations. Further, by means of a data augmentation scheme that treats intermediate states as goals, we are able to increase the training dataset size by an order of magnitude. Using our generated datasets, we train goal-conditioned neural network policies that can control the system towards arbitrary goals. To demonstrate the generality of our approach, we generate datasets and then train policies for various control tasks, namely cart-pole stabilization, planar and three-dimensional quadcopter stabilization, and point reaching using a 6-DoF robot arm. We show that our trained policies can achieve high success rates and near-optimal control profiles, all while being small (less than 80,000 neural network parameters) and fast enough (up to more than 6,000 times faster than a trajectory optimization solver) that they could be deployed onboard resource-constrained controllers. We provide videos, code, datasets and pre-trained policies under a free software license; see our project website https://jongoiko.github.io/gcimopt/.

Accepted for publication at the 8th Annual Conference on Learning for Dynamics and Control (L4DC 2026). 16 pages (including appendix), 1 figure. For project website, see https://jongoiko.github.io/gcimopt/

Parallel trajectory optimization via the Alternating Direction Method of Multipliers (ADMM) has emerged as a scalable approach to long-horizon motion planning. However, existing frameworks typically decompose the problem into parallel subproblems based on a predefined fixed structure. Such structural rigidity often causes optimization stagnation in highly constrained regions, where a few lagging subproblems delay global convergence. A natural remedy is to adaptively re-split these stagnating segments online. Yet, deciding when, where, and how to split exceeds the capability of rule-based heuristics. To this end, we propose ATRS, a novel framework that embeds a shared Deep Reinforcement Learning policy into the parallel ADMM loop. We formulate this adaptive adjustment as a Multi-Agent Shared-Policy Markov Decision Process, where all trajectory segments act as homogeneous agents and share a unified neural policy network. This parameter-sharing architecture endows the system with size invariance, enabling it to handle dynamically changing segment counts during re-splitting and generalize to arbitrary trajectory lengths. Furthermore, our formulation inherently supports zero-shot generalization to unseen environments, as our network relies solely on the internal states of the numerical solver rather than on the geometric features of the environment. To ensure solver stability, a Confidence-Based Election mechanism selects only the most stagnating segment for re-splitting at each step. Extensive simulations demonstrate that ATRS accelerates convergence, reducing the number of iterations by up to 26.0% and the computation time by up to 19.1%. Real-world experiments further confirm its applicability to both large-scale offline global planning and real-time onboard replanning within 35 ms per cycle, with no sim-to-real degradation.

8 pages, submitted to IEEE Robotics and Automation Letters

Thanks to the latest advances in learning and robotics, domestic robots are beginning to enter homes, aiming to execute household chores autonomously. However, robots still struggle to perform autonomous manipulation tasks in open-ended environments. In this context, this paper presents a method that enables a robot to manipulate a wide spectrum of articulated objects. In this paper, we automatically generate different robot low-level trajectory primitives to manipulate given object articulations. A very important point when it comes to generating expert trajectories is to consider the diversity of solutions to achieve the same goal. Indeed, knowing diverse low-level primitives to accomplish the same task enables the robot to choose the optimal solution in its real-world environment, with live constraints and unexpected changes. To do so, we propose a method based on Quality-Diversity algorithms that leverages sparse reward exploration in order to generate a set of diverse and high-performing trajectory primitives for a given manipulation task. We validated our method, QDTraj, by generating diverse trajectories in simulation and deploying them in the real world. QDTraj generates at least 5 times more diverse trajectories for both hinge and slider activation tasks, outperforming the other methods we compared against. We assessed the generalization of our method over 30 articulations of the PartNetMobility articulated object dataset, with an average of 704 different trajectories by task. Code is publicly available at: https://kappel.web.isir.upmc.fr/trajectory_primitive_website

8 pages, 7 figures, webpage: https://kappel.web.isir.upmc.fr/trajectory_primitive_website

While feed-forward 3D reconstruction models have advanced rapidly, they still exhibit degraded performance on panoramas due to spherical distortions. Moreover, existing panoramic 3D datasets are predominantly collected with 360 cameras fixed at discrete locations, resulting in discontinuous trajectories. These limitations critically hinder the development of panoramic feed-forward 3D reconstruction, especially for the multi-view setting. In this paper, we present Holo360D, a comprehensive dataset containing 109,495 panoramas paired with registered point clouds, meshes, and aligned camera poses. To our knowledge, Holo360D is the first large-scale dataset that provides continuous panoramic sequences with accurately aligned high-completeness depth maps. The raw data are initially collected using a 3D laser scanner coupled with a 360 camera. Subsequently, the raw data are processed with both online and offline SLAM systems. Furthermore, to enhance the 3D data quality, a post-processing pipeline tailored for the 360 dataset is proposed, including geometry denoising, mesh hole filling, and region-specific remeshing. Finally, we establish a new benchmark by fine-tuning 3D reconstruction models on Holo360D, providing key insights into effective fine-tuning strategies. Our results demonstrate that Holo360D delivers superior training signals and provides a comprehensive benchmark for advancing panoramic 3D reconstruction models. Datasets and Code will be made publicly available.

Coordinating the motions of multiple autonomous vehicles (AVs) requires planning frameworks that ensure safety while making efficient use of space and time. This paper presents a new approach, termed variable-time-step spatio-temporal corridor (V-STC), that enhances the temporal efficiency of multi-vehicle coordination. An optimization model is formulated to construct a V-STC for each AV, in which both the spatial configuration of the corridor cubes and their time durations are treated as decision variables. By allowing the corridor's spatial position and time step to vary, the constructed V-STC reduces the overall temporal occupancy of each AV while maintaining collision-free separation in the spatio-temporal domain. Based on the generated V-STC, a dynamically feasible trajectory is then planned independently for each AV. Simulation studies demonstrate that the proposed method achieves safe multi-vehicle coordination and yields more time-efficient motion compared with existing STC approaches.

SANDO is a safe trajectory planner for 3D dynamic unknown environments, where obstacle locations and motions are unknown a priori and a collision-free plan can become unsafe at any moment, requiring fast replanning. Existing soft-constraint planners are fast but cannot guarantee collision-free paths, while hard-constraint methods ensure safety at the cost of longer computation. SANDO addresses this trade-off through three contributions. First, a heat map-based A* global planner steers paths away from high-risk regions using soft costs, and a spatiotemporal safe flight corridor (STSFC) generator produces time-layered polytopes that inflate obstacles only by their worst-case reachable set at each time layer, rather than by the worst case over the entire horizon. Second, trajectory optimization is formulated as a Mixed-Integer Quadratic Program (MIQP) with hard collision-avoidance constraints, and a variable elimination technique reduces the number of decision variables, enabling fast computation. Third, a formal safety analysis establishes collision-free guarantees under explicit velocity-bound and estimation-error assumptions. Ablation studies show that variable elimination yields up to 7.4x speedup in optimization time, and that STSFCs are critical for feasibility in dense dynamic environments. Benchmark simulations against state-of-the-art methods across standardized static benchmarks, obstacle-rich static forests, and dynamic environments show that SANDO consistently achieves the highest success rate with no constraint violations across all difficulty levels; perception-only experiments without ground truth obstacle information confirm robust performance under realistic sensing. Hardware experiments on a UAV with fully onboard planning, perception, and localization demonstrate six safe flights in static environments and ten safe flights among dynamic obstacles.

Dataset condensation constructs compact synthetic datasets that retain the training utility of large real-world datasets, enabling efficient model development and potentially supporting downstream research in governed domains such as healthcare. Trajectory matching (TM) is a widely used condensation approach that supervises synthetic data using changes in model parameters observed during training on real data, yet the structure of this supervision signal remains poorly understood. In this paper, we provide a geometric characterisation of trajectory matching, showing that a fixed synthetic dataset can only reproduce a limited span of such training-induced parameter changes. When the resulting supervision signal is spectrally broad, this creates a conditional representability bottleneck. Motivated by this mismatch, we propose Bezier Trajectory Matching (BTM), which replaces SGD trajectories with quadratic Bezier trajectory surrogates between initial and final model states. These surrogates are optimised to reduce average loss along the path while replacing broad SGD-derived supervision with a more structured, lower-rank signal that is better aligned with the optimisation constraints of a fixed synthetic dataset, and they substantially reduce trajectory storage. Experiments on five clinical datasets demonstrate that BTM consistently matches or improves upon standard trajectory matching, with the largest gains in low-prevalence and low-synthetic-budget settings. These results indicate that effective trajectory matching depends on structuring the supervision signal rather than reproducing stochastic optimisation paths.

We propose a sampling-based framework for finite-horizon trajectory and policy optimization under differentiable dynamics by casting controller design as inference. Specifically, we minimize a KL-regularized expected trajectory cost, which yields an optimal "Boltzmann-tilted" distribution over controller parameters that concentrates on low-cost solutions as temperature decreases. To sample efficiently from this sharp, potentially multimodal target, we introduce tempered sequential Monte Carlo (TSMC): an annealing scheme that adaptively reweights and resamples particles along a tempering path from a prior to the target distribution, while using Hamiltonian Monte Carlo rejuvenation to maintain diversity and exploit exact gradients obtained by differentiating through trajectory rollouts. For policy optimization, we extend TSMC via (i) a deterministic empirical approximation of the initial-state distribution and (ii) an extended-space construction that treats rollout randomness as auxiliary variables. Experiments across trajectory- and policy-optimization benchmarks show that TSMC is broadly applicable and compares favorably to state-of-the-art baselines.

Public AI incident database counts conflate changes in reporting propensity, deployment growth, and shifts in harm frequency per unit of exposure. These issues introduce significant uncertainties challenging public and corporate policy frameworks centred on realized risks. We propose a simple framework that establishes clear points of inquiry, separately estimates exposure from harm-rate trends, and then classifies into meaningful trajectory categories for governance decisions. The framework combines a structured monitoring question format (SORT) to clarify coverage decisions, a tiered estimation procedure calibrated to available evidence, and LLM-assisted incident matching against public databases. Applied to various monitoring questions, we draw conclusions regarding the monitoring ecosystem more broadly: Providing an essential interpretative classification, determining what can and cannot be claimed, and establishing that exposure estimation is required as AI deployments become increasingly common.

While Vision-Language Models (VLMs) enable high-level semantic reasoning for end-to-end autonomous driving, particularly in unstructured environments, existing off-road datasets suffer from language annotations that are weakly aligned with vehicle actions and terrain geometry. To address this misalignment, we propose a language refinement framework that restructures annotations into action-aligned pairs, enabling a VLM to generate refined scene descriptions and 3D future trajectories directly from a single image. To further encourage terrain-aware planning, we introduce a preference optimization strategy that constructs geometry-aware hard negatives and explicitly penalizes trajectories inconsistent with local elevation profiles. Furthermore, we propose off-road-specific metrics to quantify traversability compliance and elevation consistency, addressing the limitations of conventional on-road evaluation. Experiments on the ORAD-3D benchmark demonstrate that our approach reduces average trajectory error from 1.01m to 0.97m, improves traversability compliance from 0.621 to 0.644, and decreases elevation inconsistency from 0.428 to 0.322, highlighting the efficacy of action-aligned supervision and terrain-aware optimization for robust off-road driving.

In continuously monitored quantum systems, the feedback protocol of García-Pintos, Liu, and Gorshkov reshapes the arrow of time: a Hamiltonian $H_{\mathrm{meas}} = r A / τ$ applied with gain $X$ tilts the distribution of measurement trajectories, with $X < -2$ producing statistically time-reversed outcomes. Why this specific Hamiltonian achieves reversal, and how the mechanism relates to score-based diffusion models in machine learning, has remained unexplained. We compute the functional derivative of the log path probability of the quantum trajectory distribution directly in density-matrix space. Combining Girsanov's theorem applied to the measurement record, Fréchet differentiation on the Banach space of trace-class operators, and Kähler geometry on the pure-state projective manifold, we prove that $δ\log P_F / δρ= r A / τ= H_{\mathrm{meas}}$. The García-Pintos feedback Hamiltonian is the score function of the quantum trajectory distribution -- exactly the object Anderson's reverse-time diffusion theorem requires for trajectory reversal. The identification extends to multi-qubit systems with independent measurement channels, where the score is a sum of local operators. Two consequences follow. First, the feedback gain $X$ generates a continuous one-parameter family of path measures (for feedback-active Hamiltonians with $[H, A] \neq 0$), with $X = -2$ recovering the backward process in leading-order linearization -- a structure absent from classical diffusion, where reversal is binary. Second, the score identification enables machine learning (ML) score estimation methods -- denoising score matching, sliced score matching -- to replace the analytic formula when its idealizations (unit efficiency, zero delay, Gaussian noise) fail in real experiments.

Trajectory Inference (TI) seeks to recover latent dynamical processes from snapshot data, where only independent samples from time-indexed marginals are observed. In applications such as single-cell genomics, destructive measurements make path-space laws non-identifiable from finitely many marginals, leaving held-out marginal prediction as the dominant but limited evaluation protocol. We introduce a general framework for estimating the Kullback-Leibler divergence (KL) divergence between probability measures on function space, yielding a tractable, data-driven estimator that is scalable to realistic snapshot datasets. We validate the accuracy of our estimator on a benchmark suite, where the estimated functional KL closely matches the analytic KL. Applying this framework to synthetic and real scRNA-seq datasets, we show that current evaluation metrics often give inconsistent assessments, whereas path-space KL enables a coherent comparison of trajectory inference methods and exposes discrepancies in inferred dynamics, especially in regions with sparse or missing data. These results support functional KL as a principled criterion for evaluating trajectory inference under partial observability.

Recovering camera parameters from images and rendering scenes from novel viewpoints have been treated as separate tasks in computer vision and graphics. This separation breaks down when image coverage is sparse or poses are ambiguous, since each task depends on what the other produces. We propose Rays as Pixels, a Video Diffusion Model (VDM) that learns a joint distribution over videos and camera trajectories. To our knowledge, this is the first model to predict camera poses and do camera-controlled video generation within a single framework. We represent each camera as dense ray pixels (raxels), a pixel-aligned encoding that lives in the same latent space as video frames, and denoise the two jointly through a Decoupled Self-Cross Attention mechanism. A single trained model handles three tasks: predicting camera trajectories from video, generating video from input images along a pre-defined trajectory, and jointly synthesizing video and trajectory from input images. We evaluate on pose estimation and camera-controlled video generation, and introduce a closed-loop self-consistency test showing that the model's predicted poses and its renderings conditioned on those poses agree. Ablations against Plücker embeddings confirm that representing cameras in a shared latent space with video is subtantially more effective.

9 pages, 6 figures, 4 tables. Project page: https://wbjang.github.io/raysaspixels/

Large Language Models (LLMs) have been shown to possess Theory of Mind (ToM) abilities. However, it remains unclear whether this stems from robust reasoning or spurious correlations. We introduce DialToM, a human-verified benchmark built from natural human dialogue using a multiple-choice framework. We evaluate not only mental state prediction (Literal ToM) but also the functional utility of these states (Functional ToM) through Prospective Diagnostic Forecasting -- probing whether models can identify state-consistent dialogue trajectories solely from mental-state profiles. Our results reveal a significant reasoning asymmetry: while LLMs excel at identifying mental states, most (except for Gemini 3 Pro) fail to leverage this understanding to forecast social trajectories. Additionally, we find only weak semantic similarities between human and LLM-generated inferences. To facilitate reproducibility, the DialToM dataset and evaluation code are publicly available at https://github.com/Stealth-py/DialToM.

Submitted to KDD 2026 Datasets and Benchmarks Track

The reliable execution of high-level missions in multi-robot systems with heterogeneous agents, requires robust methods for detecting spurious behaviors. In this paper, we address the challenge of identifying spurious executions of plans specified as a Linear Temporal Logic (LTL) formula, as incorrect task sequences, violations of spatial constraints, timing inconsistencies, or deviations from intended mission semantics. To tackle this, we introduce a structured data generation framework based on the Nets-within-Nets (NWN) paradigm, which coordinates robot actions with LTL-derived global mission specifications. We further propose a Transformer-based anomaly detection pipeline that classifies robot trajectories as normal or anomalous. Experimental evaluations show that our method achieves high accuracy (91.3%) in identifying execution inefficiencies, and demonstrates robust detection capabilities for core mission violations (88.3%) and constraint-based adaptive anomalies (66.8%). An ablation experiment of the embedding and architecture was carried out, obtaining successful results where our novel proposition performs better than simpler representations.

6 pages,3 figures, Iberian Robotics Conference 2025

Through adaptive antenna repositioning, the movable antenna (MA) technology enables on-demand reconfiguration of wireless channels, thereby creating an additional spatial degree of freedom in improving communication performance. This paper investigates a multiuser uplink communication system aided by MAs, where a base station (BS) equipped with multiple MAs serves multiple single-antenna users. Specifically, given that an optimized array geometry cannot guarantee rate fairness, we focus on designing antenna trajectory at the BS to maximize the minimum achievable rate among all users over a finite time period. The resulting optimization problem is fundamentally challenging to solve due to the continuous-time nature. To address it, we first examine an ideal case with infinitely fast MA movement and demonstrate that the relaxed problem can be optimally solved via the Lagrangian dual method. The obtained trajectory solution reveals that the BS should employ a finite set of MA deployment patterns, each allocated an optimal time duration. Building on this, we then study the general case with limited MA movement speed and propose a heuristic trajectory design inspired by the optimal patterns identified in the ideal scenario. Several insights are also gained by examining the simplified special case. Finally, numerical results are provided to validate the effectiveness of the proposed designs compared to competitive benchmarks.

Long chain-of-thought (CoT) trajectories provide rich supervision signals for distilling reasoning from teacher to student LLMs. However, both prior work and our experiments show that trajectories from stronger teachers do not necessarily yield better students, highlighting the importance of data-student suitability in distillation. Existing methods assess suitability primarily through student likelihood, favoring trajectories that align closely with the student model's current behavior but overlooking more informative ones. Addressing this, we propose Rank-Surprisal Ratio (RSR), a simple metric that captures both alignment and informativeness to assess the suitability of a reasoning trajectory. RSR is motivated by the observation that effective trajectories typically balance learning signal strength and behavioral alignment by combining low absolute probability with relatively high-ranked tokens under the student model. Concretely, RSR is defined as the ratio of a trajectory's average token-wise rank to its average negative log-likelihood, and is straightforward to compute and interpret. Across five student models and reasoning trajectories from 11 diverse teachers, RSR strongly correlates with post-training reasoning performance (average Spearman 0.86), consistently outperforming existing metrics. We further demonstrate its practical utility in both trajectory selection and teacher selection.

Accepted to ACL 2026 (Main Conference). 31 pages. Project page: https://github.com/UmeanNever/RankSurprisalRatio

Failures in complex systems often emerge through gradual degradation and the propagation of stress across interacting components rather than through isolated shocks. Democratic systems exhibit similar dynamics, where weakening institutions can trigger cascading deterioration in related institutional structures. Traditional reliability and survival models typically estimate failure risk based on the current system state but do not explicitly capture how degradation propagates through institutional networks over time. This paper introduces a trajectory-aware reliability modeling framework based on Dynamic Causal Neural Autoregression (DCNAR). The framework first estimates a causal interaction structure among institutional indicators and then models their joint temporal evolution to generate forward trajectories of system states. Failure risk is defined as the probability that predicted trajectories cross predefined degradation thresholds within a fixed horizon. Using longitudinal institutional indicators, we compare DCNAR-based trajectory risk models with discrete-time hazard and Cox proportional hazards models. Results show that trajectory-aware modeling consistently outperforms Cox models and improves risk prediction for several propagation-driven institutional failures. These findings highlight the importance of modeling dynamic system interactions for reliability analysis and early detection of systemic degradation.

Reinforcement Learning from Human Feedback (RLHF) has emerged as a powerful approach for aligning generative models, but its reliance on learned reward models makes it vulnerable to mis-specification and reward hacking. Preference-based Reinforcement Learning (PbRL) offers a more robust alternative by directly leveraging noisy binary comparisons over trajectories. We study the best policy identification problem in PbRL, motivated by post-training optimization of generative models, for example, during multi-turn interactions. Learning in this setting combines an offline preference dataset - potentially biased or out-of-distribution and collected from a rater of subpar `competence' - with online pure exploration, making systematic online learning essential. To this end, we propose Posterior Sampling for Preference Learning ($\mathsf{PSPL}$), a novel algorithm inspired by Top-Two Thompson Sampling that maintains posteriors over the reward model and dynamics. We provide the first Bayesian simple regret guarantees for PbRL and introduce an efficient approximation that outperforms existing baselines on simulation and image generation benchmarks.

Recent agentic frameworks for 3D scene synthesis have advanced realism and diversity by integrating heterogeneous generation and editing tools. These tools are organized into workflows orchestrated by an off-the-shelf LLM. Current approaches typically adopt an execute-review-reflect loop: at each step, the orchestrator executes a tool, renders intermediate results for review, and then decides on the tool and its parameters for the next step. However, this design has two key limitations. First, next-step tool selection and parameter configuration are driven by heuristic rules, which can lead to suboptimal execution flows, unnecessary tool invocations, degraded output quality, and increased runtime. Second, rendering and reviewing intermediate results after each step introduces additional latency. To address these issues, we propose SceneOrchestra, a trainable orchestration framework that optimizes the tool-call execution flow and eliminates the step-by-step review loop, improving both efficiency and output quality. SceneOrchestra consists of an orchestrator and a discriminator, which we fine-tune with a two-phase training strategy. In the first phase, the orchestrator learns context-aware tool selection and complete tool-call trajectory generation, while the discriminator is trained to assess the quality of full trajectories, enabling it to select the best trajectory from multiple candidates. In the second phase, we perform interleaved training, where the discriminator adapts to the orchestrator's evolving trajectory distribution and distills its discriminative capability back into the orchestrator. At inference, we only use the orchestrator to generate and execute full tool-call trajectories from instructions, without requiring the discriminator. Extensive experiments show that our method achieves state-of-the-art scene quality while reducing runtime compared to previous work.

Recent work has demonstrated the promise of orchestrating large language models (LLMs) within evolutionary and agentic optimization systems. However, the mechanisms driving these optimization gains remain poorly understood. In this work, we present a large-scale study of LLM-guided evolutionary search, collecting optimization trajectories for 15 LLMs across 8 tasks. Although zero-shot problem-solving ability correlates with final optimization outcomes, it explains only part of the variance: models with similar initial capability often induce dramatically different search trajectories and outcomes. By analyzing these trajectories, we find that strong LLM optimizers behave as local refiners, producing frequent incremental improvements while progressively localizing the search in semantic space. Conversely, weaker optimizers exhibit large semantic drift, with sporadic breakthroughs followed by stagnation. Notably, various measures of solution novelty do not predict final performance; novelty is beneficial only when the search remains sufficiently localized around high-performing regions of the solution space. Our results highlight the importance of trajectory analysis for understanding and improving LLM-based optimization systems and provide actionable insights for their design and training.

9 pages, 8 figures, Accepted at Findings of ACL 2026

Nonstabilizerness, commonly referred to as magic, is a fundamental resource underpinning quantum advantage. In this paper, we propose a magic-informed quantum architecture search (QAS) technique that enables control over a quantum resource within the general framework of circuit design. Inspired by the AlphaGo approach, we tackle the problem with a Monte Carlo Tree Search technique equipped with a Graph Neural Network (GNN) that estimates the magic of candidate quantum circuits. The GNN model induces a magic-based bias that steers the search toward either high- or low-magic regimes, depending on the target objective. We benchmark the proposed magic-informed QAS technique on both the structured ground-state energy problem and on the more general quantum state approximation problem, spanning different sizes and target magic levels. Experimental results show that the proposed technique effectively influences the magic across the search tree and notably also on the resulting final circuit, even in regimes where the GNN operates on out-of-distribution instances. Although introducing a problem-agnostic magic bias could, in principle, constrain the search dynamics, we observe consistent improvements in solution quality across all problems tested.

The rapid growth of the internet has made personalized recommendation systems indispensable. Graph-based sequential recommendation systems, powered by Graph Neural Networks (GNNs), effectively capture complex user-item interactions but often face challenges such as noise and static representations. In this paper, we introduce the Adaptive Long-term Embedding with Denoising and Augmentation for Recommendation (ALDA4Rec) method, a novel model that constructs an item-item graph, filters noise through community detection, and enriches user-item interactions. Graph Convolutional Networks (GCNs) are then employed to learn short-term representations, while averaging, GRUs, and attention mechanisms are utilized to model long-term embeddings. An MLP-based adaptive weighting strategy is further incorporated to dynamically optimize long-term user preferences. Experiments conducted on four real-world datasets demonstrate that ALDA4Rec outperforms state-of-the-art baselines, delivering notable improvements in both accuracy and robustness. The source code is available at https://github.com/zahraakhlaghi/ALDA4Rec.

Local gauge structures play a central role in a wide range of condensed matter systems and synthetic quantum platforms, where they emerge as effective descriptions of strongly correlated phases and engineered dynamics. We introduce a gauge-invariant graph neural network (GNN) architecture for Abelian lattice gauge models, in which symmetry is enforced explicitly through local gauge-invariant inputs, such as Wilson loops, and preserved throughout message passing, eliminating redundant gauge degrees of freedom while retaining expressive power. We benchmark the approach on both $\mathbb{Z}_2$ and $\mathrm{U}(1)$ lattice gauge models, achieving accurate predictions of global observables and spatially resolved quantities despite the nonlocal correlations induced by gauge-matter coupling. We further demonstrate that the learned model serves as an efficient surrogate for semiclassical dynamics in $\mathrm{U}(1)$ quantum link models, enabling stable and scalable time evolution without repeated fermionic diagonalization, while faithfully reproducing both local dynamics and statistical correlations. These results establish gauge-invariant message passing as a compact and physically grounded framework for learning and simulating Abelian lattice gauge systems.

Advanced Persistent Threats (APTs) evolve through multiple stages, each exhibiting distinct temporal and structural behaviors. Accurate stage estimation is critical for enabling adaptive cyber defense. This paper presents StageFinder, a temporal-graph learning framework for multi-stage attack progression inference from fused host and network provenance data. Provenance graphs are encoded using a graph neural network to capture structural dependencies among processes, files, and connections, while a long short-term memory (LSTM) model learns temporal dynamics to estimate stage probabilities aligned with the MITRE ATT&CK framework. The model is pretrained on the DARPA OpTC dataset and fine-tuned on labeled DARPA Transparent Computing data. Experimental results demonstrate that StageFinder achieves a macro F1-score of 0.96 and reduces prediction volatility by 31% compared to state-of-the-art baselines (Cyberian, NetGuardian). These results highlight the effectiveness of fused provenance-temporal learning for accurate and stable APT stage inference.

This paper has been accepted for publication in IEEE Global Communications Conference (GLOBECOM) 2026

Graph Neural Networks (GNNs) are a highly effective neural network architecture for processing graph-structured data. Unlike traditional neural networks that rely solely on the features of the data as input, GNNs leverage both the graph structure, which represents the relationships between data points, and the feature matrix of the data to optimize their feature representation. This unique capability enables GNNs to achieve superior performance across various tasks. However, it also makes GNNs more susceptible to noise and adversarial attacks from both the graph structure and data features, which can significantly increase the training difficulty and degrade their performance. Similarly, a hypergraph is a highly complex structure, and partitioning a hypergraph is a challenging task. This paper leverages spectral adversarial robustness evaluation to effectively address key challenges in complex-graph algorithms. By using spectral adversarial robustness evaluation to distinguish robust nodes from non-robust ones and treating them differently, we propose a training-set construction strategy that improves the training quality of GNNs. In addition, we develop algorithms to enhance both the adversarial robustness of GNNs and the performance of hypergraph clustering. Experimental results show that this series of methods is highly effective.

We present a method for finding hierarchy-aware embeddings of knowledge graphs (KGs) using graph neural networks (GNNs) enriched with a semantic loss derived from underlying ontologies. This method yields embeddings that better reflect domain knowledge. To demonstrate their utility, we predict and interpret the effects of gene deletions in the yeast Saccharomyces cerevisiae and learn box embeddings for KGs in the absence of a prediction task. We further show how box embeddings can serve as the basis for evaluating KG revisions. Our yeast KG is constructed from community databases and ontology terms. Low-dimensional box embeddings combined with GNNs are used to predict cell growth for double gene knockouts. Over 10-fold cross validation, these predictions have a mean $R^2$scoreof~0.360, significantly higher than baseline comparisons, demonstrating that high-level qualitative knowledge is informative about experimental outcomes. Incorporating semantic loss terms in the training of the models improves their predictive performance ($R^2$=0.377) by aligning embeddings with ontology structure. This shows that class hierarchies from ontologies can be exploited for quantitative prediction. We also test the trained models on triple gene knockouts, showing they generalise to data beyond those seen in training. Additionally, by identifying co-occurring relations in the yeast KG important for the cell-growth predictions, we construct hypotheses about interacting traits in yeast. A biological experiment validates one such finding, revealing an association between inositol utilisation and osmotic stress resistance, highlighting the model's potential to guide biological discovery.

Pre-trained Language Models (PLMs) have the potential to transform software development tasks. However, despite significant advances, current PLMs struggle to capture the structured and relational attributes of code, such as control flow and data dependencies. This limitation is rooted in an architectural mismatch: whereas code structure is best represented by graphs, transformer-based LLMs process input as sequential token patterns and therefore lack explicit structural awareness. While recent research has explored integrating graph-based code representations using techniques like graph feature extraction, retrieval-augmented generation, and prompt engineering, existing approaches suffer from information loss during dense feature extraction or prompt encoding; notably, the potential of deep, token-level fusion of graph features within model internals has not been systematically explored. In this paper, we initiate such an exploration by introducing CGFuse, a novel framework that enables token-level integration of graph-derived representations by infusing learned graph features directly into the intermediate layers of pre-trained language models. CGFuse combines a graph neural network (GNN) with a language model to explicitly preserve and exploit fine-grained structural information from code graphs, including abstract syntax trees and data-flow graphs. We systematically evaluate CGFuse across multiple LLMs, demonstrating up to 10-16% BLEU and 6-11% CodeBLEU improvements in code generation performance. These results highlight the potential of deep graph-PLM integration to advance the field toward more robust, capable AI-driven software development.

Accepted in Forge 2026

Building generative models for relational databases (RDBs) is important for many applications, such as privacy-preserving data release and augmenting real datasets. However, most prior works either focus on single-table generation or adapt single-table models to the multi-table setting by relying on autoregressive factorizations and sequential generation. These approaches limit parallelism, restrict flexibility in downstream applications, and compound errors due to commonly made conditional independence assumptions. In this paper, we propose a fundamentally different approach: jointly modeling all tables in an RDB without imposing any table order. By using a natural graph representation of RDBs, we propose the Graph-Conditional Relational Diffusion Model (GRDM), which leverages a graph neural network to jointly denoise row attributes and capture complex inter-table dependencies. Extensive experiments on six real-world RDBs demonstrate that our approach substantially outperforms autoregressive baselines in modeling multi-hop inter-table correlations and achieves state-of-the-art performance on single-table fidelity metrics. Our code is available at $\texttt{https://github.com/ketatam/rdb-diffusion}$.

Published at NeurIPS 2025

Capturing semantic consistency among nodes is crucial for effective graph representation learning. Existing approaches typically rely on $k$-nearest neighbors ($k$NN) or other node-level full search algorithms (FSA) to mine semantic relationships via exhaustive pairwise similarity computation, which suffer from high computational complexity and rigid neighbor selection, limiting scalability and introducing noisy connections. In this paper, we propose the Semantic Consistency enhanced Graph Neural Network (SCGNN), a novel plug-and-play framework that leverages granular-ball computing (GBC) to efficiently capture semantic consistency in a scalable manner. Unlike node-level FSA methods, SCGNN models group-level semantic structure by adaptively partitioning nodes into granular balls, significantly reducing computational cost while improving robustness to noise. To effectively utilize the discovered group-level semantic consistency, we design a dual enhancement strategy. Specifically, (1) a structure enhancement module constructs an anchor-based graph structure, where each anchor is a virtual node representing the group-level semantic carried by a granular ball, then injecting group-level semantic information into the graph structure; and (2) a supervision enhancement module performs label consistency checking (LCC) by combining GBC predictions with model-generated pseudo-labels, thereby producing more reliable supervision signals. SCGNN is compatible with various GNN backbones. During the forward propagation of SCGNN, the vanilla graph and the augment graph are jointly encoded, and their predictions are fused; during the backpropagation, the supervision enhancement module provides enhanced supervision signals to guide parameter updates.

Full-graph and mini-batch Graph Neural Network (GNN) training approaches have distinct system design demands, making it crucial to choose the appropriate approach to develop. A core challenge in comparing these two GNN training approaches lies in characterizing their model performance (i.e., convergence and generalization) and computational efficiency. While a batch size has been an effective lens in analyzing such behaviors in deep neural networks (DNNs), GNNs extend this lens by introducing a fan-out size, as full-graph training can be viewed as mini-batch training with the largest possible batch size and fan-out size. However, the impact of the batch and fan-out size for GNNs remains insufficiently explored. To this end, this paper systematically compares full-graph vs. mini-batch training of GNNs through empirical and theoretical analyses from the view points of the batch size and fan-out size. Our key contributions include: 1) We provide a novel generalization analysis using the Wasserstein distance to study the impact of the graph structure, especially the fan-out size. 2) We uncover the non-isotropic effects of the batch size and the fan-out size in GNN convergence and generalization, providing practical guidance for tuning these hyperparameters under resource constraints. Finally, full-graph training does not always yield better model performance or computational efficiency than well-tuned smaller mini-batch settings. The implementation can be found in the github link: https://github.com/LIUMENGFAN-gif/GNN_fullgraph_minibatch_training.

Graph Neural Networks (GNNs) achieve strong performance on node classification tasks but remain difficult to interpret, particularly with respect to which input features drive their predictions. Existing global GNN explainers operate at the structural level identifying recurring subgraph motifs, but none explain model behaviour globally at the level of input node attributes. We propose GRAFT, a posthoc global explanation framework that identifies class-level feature importance profiles for GNNs. The method combines diversity-guided exemplar selection, Integrated Gradients-based attribution, and aggregation to construct a global view of feature influence for each class, which can be further expressed as concise natural language rules using a large language model with self-refinement. We evaluate GRAFT across multiple datasets, architectures, and experimental settings, demonstrating its effectiveness in capturing model-relevant features, supporting bias analysis, and enabling feature-efficient transfer learning. In addition, we introduce a structured human evaluation protocol to assess the interpretability of generated rules along dimensions such as accuracy and usefulness. Our results suggest that GRAFT provides a practical and interpretable approach for analysing feature-level behaviour in GNNs, bridging quantitative attribution with human-understandable explanations.

Text-attributed graphs (TAGs) have become a key form of graph-structured data in modern data management and analytics, combining structural relationships with rich textual semantics for diverse applications. However, the effectiveness of analytical models, particularly graph neural networks (GNNs), is highly sensitive to data quality. Our empirical analysis shows that both conventional and LLM-enhanced GNNs degrade notably under textual, structural, and label imperfections, underscoring TAG quality as a key bottleneck for reliable analytics. Existing studies have explored data-level optimization for TAGs, but most focus on specific degradation types and target a single aspect like structure or label, lacking a systematic and comprehensive perspective on data quality improvement. To address this gap, we propose LAGA (Large Language and Graph Agent), a unified multi-agent framework for comprehensive TAG quality optimization. LAGA formulates graph quality control as a data-centric process, integrating detection, planning, action, and evaluation agents into an automated loop. It holistically enhances textual, structural, and label aspects through coordinated multi-modal optimization. Extensive experiments on 5 datasets and 16 baselines across 9 scenarios demonstrate the effectiveness, robustness and scalability of LAGA, confirming the importance of data-centric quality optimization for reliable TAG analytics.

Modern database management systems (DBMS) face significant challenges in maintaining performance and availability under dynamic workloads. This paper proposes a novel self-healing framework that integrates Model-Agnostic Meta-Learning (MAML) for few-shot anomaly detection, Graph Neural Networks (GNNs) for dependency-driven cascading failure prediction, and multi-objective Reinforcement Learning (RL) for autonomous recovery. Unlike existing database tuning systems that focus primarily on offline configuration optimization, our framework enables real-time, end-to-end self-healing by rapidly adapting to unseen workload patterns with minimal labeled data. We introduce dynamic GNN-based dependency modeling that captures workload-dependent relationships between database components, enabling proactive cascade prevention. A scalarized multi-objective RL formulation balances latency, resource utilization, and cost during recovery, while SHAP-based explainability ensures operational transparency. Evaluations on Google Cluster Data and TPC benchmarks demonstrate 90.5% anomaly detection F1-score with 5-shot adaptation, 90.1% cascade prediction accuracy, and 85.1% latency reduction in recovery actions, outperforming strong baselines including Isolation Forest, LSTM autoencoders, static GCN, and standard RL methods.

Graph Neural Networks(GNNs) are vulnerable to backdoor attacks, where adversaries implant malicious triggers to manipulate model predictions. Existing trigger generators are often simplistic in structure and overly reliant on specific features, confining them to a single graph learning paradigm, such as graph supervised learning, graph contrastive learning, or graph prompt learning. Such paradigm-specific designs lead to poor transferability across different learning frameworks, limiting attack success rates in general testing scenarios. To bridge this gap, we propose Cross-Paradigm Graph Backdoor Attacks with Promptable Subgraph Triggers(CP-GBA), which employs Graph Prompt Learning(GPL) to synthesize transferable subgraph triggers. Specifically, we first distill a compact yet expressive trigger set into a queryable repository, jointly optimizing for class-awareness, feature richness, and structural fidelity. Furthermore, we pioneer the theoretical exploration of GPL transferability under prompt-based objectives, ensuring robust generalization to diverse and unseen test-time paradigms. Extensive experiments across multiple real-world datasets and defense scenarios show that CP-GBA achieves state-of-the-art attack success rates.

accepted by IJCAI 2026

The European Union's Carbon Border Adjustment Mechanism (CBAM) creates a complex challenge for the interconnected European electricity market. Traditional static analyses often miss the cross-border spillover effects that are vital for understanding this policy. This paper addresses this gap by developing a spatio-temporal Graph Neural Network (GNN) framework. It quantifies how CBAM affects electricity prices and carbon intensity (CI) at the same time. We modeled a subgraph of eight European countries. Our results suggest that CBAM is not just a uniform tax. Instead, it acts as a tool that transforms the market and creates structural differences. In our simulated scenarios, we observe that low-carbon countries like France and Switzerland can gain a competitive advantage. This suggests a potential decrease in their domestic electricity prices. Meanwhile, high-carbon countries like Poland face a double burden of rising costs. We identify the primary driver as a fundamental shift in the market's merit order.

Graph unlearning remains a critical technique for supporting privacy-preserving and sustainable multimodal graph learning. However, we observe that existing unlearning strategies tend to apply uniform parameter selection and editing across all graph neural network (GNN) layers, which is especially harmful for multimodal graphs where high-dimensional input projections encode dominant cross-modal knowledge. As a result, over-editing these sensitive layers often leads to catastrophic utility degradation after forgetting, undermining both stable learning and effective privacy protection. To address this gap, we propose FDQ, a Feature-Dimension Aware Quantile framework for multimodal graph unlearning. FDQ adaptively identifies high-dimensional input projection layers and applies more conservative, FDQ-guided quantile thresholds when constructing suppression sets, while keeping the underlying importance estimation mechanism unchanged. FDQ is seamlessly integrated with diagonal sensitivity-based parameter importance analysis to enable efficient node and edge unlearning under general forget requests. Through extensive experiments on Ele-Fashion and Goodreads-NC, we demonstrate that FDQ consistently achieves strong utility preservation while maintaining effective forgetting against membership inference attacks. Overall, FDQ offers a principled and robust solution for privacy-aware unlearning in high-dimensional multimodal graph systems.

While sentiment analysis is the staple of financial NLP, capturing the nuances of 'why' behind that sentiment remains a challenge. There have been attempts to address this by analysing investor emotions alongside sentiment; however, this does not provide the additional granularity required to understand the target of the emotion/sentiment. We address this by augmenting the StockEmotions dataset with semantically structured opinion graphs, which provide granular semantic depth to the existing sentiment and emotion labels. Using a declarative LLM pipeline, we augment the StockEmotions dataset with opinion graphs for each sentence, derived from 10,000 comments collected from StockTwits. In addition, we study the effect of introducing opinion semantics on baseline classifiers using Graph Neural Networks (GNNs). Our analysis demonstrates that incorporating opinion semantics improves classification performance across different emotional spectrums

Neural networks are a fundamental aspect of modern artificial intelligence, playing a key role in various important machine learning architectures including transformers and graph neural networks. Recently, logical characterisations have been used to study the expressive power of many machine learning architectures, but logical characterisations of plain neural networks have received less attention. In this paper, we provide fuzzy logic characterisations of rational-weight ReLU-activated neural networks via two well-established fuzzy logics: Rational Pavelka Logic RPL (and extensions thereof) and (fragments of) $\mathit{L Π} \frac{1}{2}$. The activation values of the neural networks are allowed to be arbitrary real numbers. We also provide fuzzy logic characterisations of a generalised polynomial ring over $\mathbb{Q}$ in countably many variables where the use of the ReLU-function is permitted.

Traditional Simultaneous Localization and Mapping (SLAM) algorithms rely heavily on the static environment assumption, which severely limits their applicability in real-world spaces populated by moving entities, such as pedestrians. In this work, we propose DynoSLAM, a tightly-coupled Dynamic GraphSLAM architecture that integrates socially-aware Graph Neural Networks (GNNs) directly into the factor graph optimization. Unlike conventional approaches that use rigid constant-velocity heuristics or deterministic single-agent neural priors, our framework formulates pedestrian motion forecasting as a stochastic World Model. By utilizing Monte Carlo rollouts from a trained GNN, we capture the multimodal epistemic uncertainty of human interactions and embed it into the SLAM graph via a dynamic Mahalanobis distance factor. We demonstrate through extensive simulated experiments that this stochastic formulation not only maintains highly accurate retrospective tracking but also prevents the optimization failures caused by the deterministic "argmax problem". Ultimately, extracting the empirical mean and covariance matrices of future pedestrian states provides a mathematically rigorous, probabilistic safety envelope for downstream local planners, enabling anticipatory and collision-free robot navigation in densely crowded environments.

Code & Project page at https://github.com/makriot/dynoslam

Learning data-efficient object dynamics models for robotic manipulation remains challenging, especially for deformable objects. A popular approach is to model objects as sets of 3D particles and learn their motion using graph neural networks. In practice, this is not enough to maintain physical feasibility over long horizons and may require large amounts of interaction data to learn. We introduce PIEGraph, a novel approach to combining analytical physics and data-driven models to capture object dynamics for both rigid and deformable bodies using limited real-world interaction data. PIEGraph consists of two components: (1) a \textbf{P}hysically \textbf{I}nformed particle-based analytical model (implemented as a spring--mass system) to enforce physically feasible motion, and (2) an \textbf{E}quivariant \textbf{Graph} Neural Network with a novel action representation that exploits symmetries in particle interactions to guide the analytical model. We evaluate PIEGraph in simulation and on robot hardware for reorientation and repositioning tasks with ropes, cloth, stuffed animals and rigid objects. We show that our method enables accurate dynamics prediction and reliable downstream robotic manipulation planning, which outperforms state of the art baselines.

We characterise the computational power of recurrent graph neural networks (GNNs) in terms of arithmetic circuits over the real numbers. Our networks are not restricted to aggregate-combine GNNs or other particular types. Generalising similar notions from the literature, we introduce the model of recurrent arithmetic circuits, which can be seen as arithmetic analogues of sequential or logical circuits. These circuits utilise so-called memory gates which are used to store data between iterations of the recurrent circuit. While (recurrent) GNNs work on labelled graphs, we construct arithmetic circuits that obtain encoded labelled graphs as real valued tuples and then compute the same function. For the other direction we construct recurrent GNNs which are able to simulate the computations of recurrent circuits. These GNNs are given the circuit-input as initial feature vectors and then, after the GNN-computation, have the circuit-output among the feature vectors of its nodes. In this way we establish an exact correspondence between the expressivity of recurrent GNNs and recurrent arithmetic circuits operating over real numbers. Our results both deepen our understanding of the capabilities of trained neural networks and open new approaches to study recurrent neural networks using the lens of circuit complexity theory.

This paper presents DeepStage, a deep reinforcement learning (DRL) framework for adaptive and stage-aware defense against Advanced Persistent Threats (APTs). The enterprise environment is formulated as a partially observable Markov decision process (POMDP), in which host provenance and network telemetry are fused into unified provenance graphs. Building on our prior work (StageFinder), DeepStage employs a graph neural network encoder and an LSTM-based stage estimator to infer probabilistic attacker stages aligned with the MITRE ATT&CK framework. The resulting stage beliefs, together with graph embeddings, are used to guide a hierarchical Proximal Policy Optimization (PPO) agent that selects defense actions across monitoring, access control, containment, and remediation. Experiments in a realistic enterprise testbed with CALDERA-driven APT playbooks show that DeepStage achieves an average F1-score of 0.887 and a mitigation success rate of 84.7%, outperforming a risk-aware DRL baseline by 21.8% in F1-score and 16.2% in mitigation success. The results demonstrate effective stage-aware and cost-efficient autonomous cyber defense.

This paper has been accepted for publication in IEEE International Conference on Cyber Security and Resilience (CSR) 2026

Middle-mile logistics describes the problem of routing parcels through a network of hubs linked by trucks with finite capacity. We rephrase this as a multi-object goal-conditioned MDP. Our method combines graph neural networks with model-free RL, extracting small feature graphs from the environment state.

Published at Neural Information Processing Systems (NeurIPS) 2023 Workshop on Goal-Conditioned Reinforcement Learning

Semidefinite programs (SDPs) are a powerful framework for convex optimization and for constructing strong relaxations of hard combinatorial problems. However, solving large SDPs can be computationally expensive, motivating the use of machine learning models as fast computational surrogates. Graph neural networks (GNNs) are a natural candidate in this setting due to their sparsity-awareness and ability to model variable-constraint interactions. In this work, we study what expressive power is sufficient to recover optimal SDP solutions. We first prove negative results showing that standard GNN architectures fail on recovering linear SDP solutions. We then identify a more expressive architecture that captures the key structure of SDPs and can, in particular, emulate the updates of a standard first-order solver. Empirically, on both synthetic and \textsc{SdpLib} benchmarks of various classes of SDPs, this more expressive architecture achieves consistently lower prediction error and objective gap than theoretically weaker baselines. Finally, using the learned high-quality predictions to warm-start the first-order solver yields practical speedups of up to 80%.

Accepted as poster at ICML 2026

Type recovery is a crucial step in binary code analysis, holding significant importance for reverse engineering and various security applications. Existing works typically simply target type identifiers within binary code and achieve type recovery by analyzing variable characteristics within functions. However, we find that the types in real-world binary programs are more complex and often follow specific distribution patterns. In this paper, to gain a profound understanding of the variable type recovery problem in binary code, we first conduct a comprehensive empirical study. We utilize the TYDA dataset, which includes 163,643 binary programs across four architectures and four compiler optimization options, fully reflecting the complexity and diversity of real-world programs. We carefully study the unique patterns that characterize types and variables in binary code, and also investigate the impact of compiler optimizations on them, yielding many valuable insights. Based on our empirical findings, we propose ByteTR, a framework for recovering variable types in binary code. We decouple the target type set to address the issue of unbalanced type distribution and perform static program analysis to tackle the impact of compiler optimizations on variable storage. In light of the ubiquity of variable propagation across functions observed in our study, ByteTR conducts inter-procedural analysis to trace variable propagation and employs a gated graph neural network to capture long-range data flow dependencies for variable type recovery. We conduct extensive experiments to evaluate the performance of ByteTR. The results demonstrate that ByteTR leads state-of-the-art works in both effectiveness and efficiency. Moreover, in real CTF challenge case, the pseudo code optimized by ByteTR significantly improves readability, surpassing leading tools IDA and Ghidra.

Accurate prediction of physician referral links is essential for optimizing care coordination and reducing fragmentation in healthcare delivery. However, existing computational methods, ranging from triadic closure heuristics to graph neural networks, fail to capture the intrinsic properties of physician referral networks, including sparsity, disassortative degree mixing, and hub-dominated topology. Here, we propose H3, a healthcare three-hop index that addresses these limitations by modeling indirect referral pathways through intermediate physicians, with degree-based normalization and a redundancy penalty to mitigate hub-mediated noise. Using Medicare Physician Shared Patient Patterns data, we evaluate H3 under two complementary prediction regimes: within-period prediction, which assesses recovery of contemporaneous referral links under sparse conditions, and cross-period prediction, which tests robustness to temporal shift as referral windows expand. Across both regimes, H3 consistently outperforms classical heuristics and deep learning-based baselines. Unlike black-box neural network approaches, H3 produces fully decomposable predictions traceable to specific intermediary physicians, offering a transparent and deployable solution for referral network completion.

13 pages, 4 figures, 7 tables

Edge classification, a crucial task for graph applications, remains relatively under-explored compared to link prediction. Current methods often overlook the potential causal influences of node features on edge features, leading to a loss of relevant prior information. In this work, we present an empirical exploration using the Causal Edge Classification Framework (CECF). Unlike conventional causal inference methods, CECF is the first framework to apply causal inference principles to the edge classification task and to explore modeling edge features as a high-dimensional treatment within a causal framework. Based on the node embedding of Graph Neural Network (GNN), CECF seeks to learn a balanced representation of high-dimensional edge features by mitigating the potential influence of node features. Then, a cross-attention network captures the complex dependencies between node and edge features for final edge classification. Extensive experiments demonstrate that CECF not only achieves superior performance but also serves as a flexible, plug-and-play enhancement for existing methods. We also provide empirical analyses, offering insights into when and how this high-dimensional causal modeling framework works for the edge classification.

We investigate the approximation capabilities of dense neural networks. While universal approximation theorems establish that sufficiently large architectures can approximate arbitrary continuous functions if there are no restrictions on the weight values, we show that dense neural networks do not possess this universality. Our argument is based on a model compression approach, combining the weak regularity lemma with an interpretation of feedforward networks as message passing graph neural networks. We consider ReLU neural networks subject to natural constraints on weights and input and output dimensions, which model a notion of dense connectivity. Within this setting, we demonstrate the existence of Lipschitz continuous functions that cannot be approximated by such networks. This highlights intrinsic limitations of neural networks with dense layers and motivates the use of sparse connectivity as a necessary ingredient for achieving true universality.

This paper investigates the feasibility of human mobility in extreme urban morphologies characterized by high-density vertical structures and linear city layouts. To assess whether agents can navigate efficiently within such unprecedented topologies, we develop a hybrid simulation framework integrating agent-based modeling, reinforcement learning (RL), supervised learning, and graph neural networks (GNNs). The simulation captures multi-modal transportation behaviors across multiple vertical levels and varying density scenarios, using both synthetic data and real-world traces from high-density cities. Experimental results show that the fully integrated AI architecture enables agents to achieve an average commute time of 7.8-8.4 minutes, a satisfaction rate exceeding 89%, and a reachability index above 91%, even during peak congestion periods. Ablation studies indicate that removing intelligent modules such as RL or GNNs significantly degrades performance, with commute times increasing by up to 85% and reachability dropping below 70%. Baseline comparisons against Dijkstra, A*, DQN, and standard GCN further confirm the superiority of the proposed model across all mobility and sustainability metrics. Environmental modeling demonstrates low energy consumption and minimal CO2 emissions when electric transportation modes are prioritized. These findings suggest that efficient and sustainable mobility in extreme urban environments is achievable, provided that adaptive AI systems, intelligent infrastructure, and real-time feedback mechanisms are effectively implemented.

Gestational Diabetes Mellitus (GDM) is a high-prevalence pregnancy complication that requires accurate early risk stratification to reduce maternal and fetal morbidity. However, real-world clinical deployment of machine learning is hindered by two coupled constraints: (i) label scarcity, where a large fraction of electronic health records (EHR) lack confirmed diagnostic labels, and (ii) data privacy, which prevents sharing patient-level data across hospitals. This paper proposes FedTGNN-SS, a privacy-preserving federated semi-supervised framework for clinical tabular EHR. Each hospital builds a local k-nearest-neighbor patient similarity graph and trains a topology-adaptive GNN encoder. To robustly exploit unlabeled records, FedTGNN-SS combines (1) prototype-guided pseudo-labeling with neighborhood agreement, (2) adaptive graph refinement that periodically updates the k-NN graph using learned embeddings, (3) clinical-aware consistency augmentation applied only to continuous variables, and (4) privacy-safe prototype sharing that exchanges only class-level centroids. Across three diabetes-related datasets (GDM: N = 3,525; Pima: N = 768; Early Stage: N = 520) under 10%-80% missing labels per silo, FedTGNN-SS achieves 56 significant wins ($p < 0.05$) against 11 federated baselines and attains strong AUROC under extreme scarcity (Pima: 0.8037 at 80% missing, Early Stage: 0.9634 at 80% missing).

Addressing the diverse fault morphologies, complex dependencies, and time-varying operational states in microservice distributed systems, this paper proposes a distributed fault discrimination model based on temporal graph neural networks. This model characterizes the microservice operation process as a dynamic graph sequence evolving, and performs joint representation learning of temporal modeling and structural interactions within a unified framework. First, service-level multi-source observation signals are aligned and characterized to construct node feature sequences and their corresponding time-dependent dependencies. Then, a temporal coding module is introduced to extract the dynamic evolution representation of service states, and at each time step, attention-based structured message passing is used to characterize dependency interactions and propagation associations, forming a structure-enhanced temporal node representation. Furthermore, a dual readout mechanism is employed to aggregate the node and temporal dimensions, obtaining a system-level global representation and outputting the fault category distribution. Finally, supervised learning objectives are used to optimize model parameters, enabling the model to learn stable discrimination evidence under complex interactions and multi-source noise conditions. Comparative experimental results show that the proposed method achieves superior performance on multiple evaluation metrics, validating the effectiveness of jointly modeling temporal evolution and dependency structures in improving the distributed fault discrimination capability of microservices.

Static timing analysis is a crucial stage in the VLSI design flow that verifies the timing correctness of circuits. Timing analysis depends on the placement and routing of the design, but at the same time, placement and routing efficiency depend on the final timing performance. VLSI design flows can benefit from timing-related prediction to better perform the earlier stages of the design flow. Effective capacitance is an essential input for gate delay calculation, and finding exact values requires routing or routing estimates. In this work, we propose the first GNN-based post-layout effective capacitance modeling method, GNN-Ceff, that achieves significant speed gains due to GPU parallelization while also providing better accuracy than current heuristics. GNN-Ceff parallelization achieves 929x speedup on real-life benchmarks over the state-of-the-art method run serially.

7 pages, 5 figures, 6 tables

Although data that can be naturally represented as graphs is widespread in real-world applications across diverse industries, popular graph ML benchmarks for node property prediction only cover a surprisingly narrow set of data domains, and graph neural networks (GNNs) are often evaluated on just a few academic citation networks. This issue is particularly pressing in light of the recent growing interest in designing graph foundation models. These models are supposed to be able to transfer to diverse graph datasets from different domains, and yet the proposed graph foundation models are often evaluated on a very limited set of datasets from narrow applications. To alleviate this issue, we introduce GraphLand: a benchmark of 14 diverse graph datasets for node property prediction from a range of different industrial applications. GraphLand allows evaluating graph ML models on a wide range of graphs with diverse sizes, structural characteristics, and feature sets, all in a unified setting. Further, GraphLand allows investigating such previously underexplored research questions as how realistic temporal distributional shifts under transductive and inductive settings influence graph ML model performance. To mimic realistic industrial settings, we use GraphLand to compare GNNs with gradient-boosted decision trees (GBDT) models that are popular in industrial applications and show that GBDTs provided with additional graph-based input features can sometimes be very strong baselines. Further, we evaluate currently available general-purpose graph foundation models and find that they fail to produce competitive results on our proposed datasets.

Accepted at NeurIPS 2025 (Datasets & Benchmarks Track)

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise thermodynamic calculations. Recent advancements in machine learning (ML) present an opportunity to overcome these limitations by leveraging neural networks to develop more precise implicit solvent potentials for diverse applications. A major drawback of current ML-based methods is their reliance on force-matching alone, which can lead to energy predictions that differ by an arbitrary constant and are therefore unsuitable for absolute free energy comparisons. Here, we introduce a novel methodology with a graph neural network (GNN)-based implicit solvent model, dubbed Lambda Solvation Neural Network (LSNN). In addition to force-matching, this network was trained to match the derivatives of alchemical variables, ensuring that solvation free energies can be meaningfully compared across chemical species. Trained on a dataset of approximately 300,000 small molecules, LSNN achieves free energy predictions with accuracy comparable to explicit-solvent alchemical simulations, while offering a computational speedup and establishing a foundational framework for future applications in drug discovery.

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical bottleneck in the field: while architectures have advanced significantly, the common underlying training paradigms remain bound to naive assumptions, such as node-wise supervision and explicit Euler time-stepping. These legacy choices ignore the stiff dynamics and local flux continuity inherent to numerous partial differential equations resolution methods, such as Finite Element, Difference, or Volume (FEM). In this work, we propose a unified framework to bridge the gap between geometric deep learning and rigorous numerical analysis. We introduce three key innovations: (1) Multi Node Prediction, a stencil-level objective that predicts field values for a node's full local topology, enforcing spatial derivative consistency; (2) Temporal Correction, replacing unstable explicit schemes with a predictor-corrector via temporal Cross-Attention; and (3) Geometric Inductive Biases, leveraging 3D Rotary Positional Embeddings (RoPE) to robustly capture rotational symmetries in unstructured meshes. We evaluate this framework across three architectures (MeshGraphNet, Transolver, and a Transformer) on diverse physics datasets. Our approach yields consistent improvements in accuracy and stability, particularly in long-horizon rollouts, while producing latent representations that generalize to unseen subtasks such as Wall Shear Stress or Pressure prediction. Code is available at https://github.com/DonsetPG/graph-physics.

Robust and efficient interpretation of QSAR methods is quite useful to validate AI prediction rationales with subjective opinion (chemist or biologist expertise), understand sophisticated chemical or biological process mechanisms, and provide heuristic ideas for structure optimization in pharmaceutical industry. For this purpose, we construct a multi-layer self-attention based Graph Neural Network framework, namely Ligandformer, for predicting compound property with interpretation. Ligandformer integrates attention maps on compound structure from different network blocks. The integrated attention map reflects the machine's local interest on compound structure, and indicates the relationship between predicted compound property and its structure. This work mainly contributes to three aspects: 1. Ligandformer directly opens the black-box of deep learning methods, providing local prediction rationales on chemical structures. 2. Ligandformer gives robust prediction in different experimental rounds, overcoming the ubiquitous prediction instability of deep learning methods. 3. Ligandformer can be generalized to predict different chemical or biological properties with high performance. Furthermore, Ligandformer can simultaneously output specific property score and visible attention map on structure, which can support researchers to investigate chemical or biological property and optimize structure efficiently. Our framework outperforms over counterparts in terms of accuracy, robustness and generalization, and can be applied in complex system study.

This paper investigates coordinated downlink transmission in a multi-base station (multi-BS) multi-reconfigurable intelligent surface (multi-RIS)-assisted pinching-antenna (PA) system, where each user equipment (UE) is associated with a single BS and each BS is equipped with movable PAs deployed on parallel waveguides. We formulate sum rate (SR) and energy efficiency (EE) maximization problems by jointly optimizing PA placement, RIS phase shifts, transmit beamforming, and BS-UE association under constraints of inter-PA spacing, power budget, and unit-modulus phase shift. To address the resulting highly coupled mixed-variable problem, we propose a three-stage graph neural network (GNN) that integrates heterogeneous and homogeneous graph representations and is trained end-to-end in an unsupervised manner. Extensive numerical results demonstrate that the proposed three-stage GNN consistently outperforms representative system and learning baselines, generalizes well to unseen numbers of UEs, RISs, and BSs, and maintains millisecond-level inference time. Besides, the results validate the effectiveness of the proposed design from both system and architectural perspectives. Moreover, PAs are shown to enhance SR and EE, and the performance gain is enlarged with increasing number of PAs.

Spectral graph sparsification is a classical tool for reducing graph complexity while preserving Laplacian quadratic forms. In graph neural networks (GNNs), sparsification is often used to accelerate computation while maintaining predictive performance. In this work, we study a complementary representation-level question: does sparsification preserve the geometry of learned embeddings? For polynomial-filter GNNs, we prove that any $ε$-spectral sparsifier induces $O(ε)$ perturbations in polynomial graph filters, multilayer hidden representations, and their Gram matrices. These guarantees imply stability of squared pairwise distances, class means, and covariance structure in embedding space. We further establish finite-time training stability: under smoothness and boundedness assumptions, gradient descent on dense and sparsified graphs produces weight trajectories whose separation grows at most proportionally to the sparsification distortion. Empirically, effective-resistance sparsification validates the predicted perturbation chain on synthetic graphs and preserves hidden representation geometry on real datasets. In our experiments, the gram matrix and training dynamics show low divergence even under substantial sparsification, consistent with the predicted stability under spectral sparsification. Hidden Gram preservation strongly predicts neighborhood preservation and class-centroid stability across FashionMNIST, Cora, and Paul15. Together, these results show that spectral sparsification preserves not only graph operators, but also the representation geometry that supports downstream use of GNN embeddings for interpretability.

Graph neural tangent kernels give a principled infinite-width theory for graph neural networks, but inherit a basic limitation of graph models: they see only pairwise structure. Many relational systems contain higher-order interactions that are more naturally represented by simplicial complexes. We introduce the Topological Neural Tangent Kernel (TopoNTK), an infinite-width kernel for simplicial message passing on edge features. TopoNTK combines lower Hodge interactions, capturing graph-like coupling through shared vertices, with upper Hodge interactions, capturing coupling through filled simplices. This makes the kernel sensitive to topology invisible to graph kernels, allowing complexes with the same graph but different filled simplices to induce different kernels. Beyond expressivity, the Hodge structure gives the kernel an interpretable learning geometry. Edge signals decompose into gradient-like, harmonic, and local circulation components, and the spectrum of the TopoNTK determines how quickly each component is learned. This yields a topological form of spectral bias: components aligned with large-eigenvalue modes are learned quickly, while global harmonic modes, retained through the residual channel, often lie at smaller eigenvalues and are learned more slowly. We prove expressivity, Hodge-alignment, spectral learning, and stability properties, and validate them on synthetic simplicial tasks and DBLP higher-order link prediction. The results show that topology is not merely extra structure; it can provide coordinates that make relational learning more faithful, interpretable, and effective.

As AI models grow more complex, explainability is essential for building trust, yet concept-based counterfactual methods still face a trade-off between expressivity and efficiency. Representing underlying concepts as atomic sets is fast but misses relational context, whereas full graph representations are more faithful but require solving the NP-hard Graph Edit Distance (GED) problem. We propose U-CECE, a unified, model-agnostic multi-resolution framework for conceptual counterfactual explanations that adapts to data regime and compute budget. U-CECE spans three levels of expressivity: atomic concepts for broad explanations, relational sets-of-sets for simple interactions, and structural graphs for full semantic structure. At the structural level, both a precision-oriented transductive mode based on supervised Graph Neural Networks (GNNs) and a scalable inductive mode based on unsupervised graph autoencoders (GAEs) are supported. Experiments on the structurally divergent CUB and Visual Genome datasets characterize the efficiency-expressivity trade-off across levels, while human surveys and LVLM-based evaluation show that the retrieved structural counterfactuals are semantically equivalent to, and often preferred over, exact GED-based ground-truth explanations.

We propose an adaptive node feature selection approach for graph neural networks (GNNs) that identifies and removes unnecessary features during training. The ability to measure how features contribute to model output is key for interpreting decisions and reducing dimensionality by eliminating unhelpful variables. However, graph-structured data introduces complex dependencies that may be unsuited to classical feature importance metrics. Inspired by this, we present a data-, model-, and task-agnostic method that determines relevant features during training based on changes in validation performance upon permuting feature values. We theoretically motivate our approach by characterizing how the relationships between node data and graph structure influences GNN performance. Empirically, we show that (i) our highly general approach rivals the performance of tailored feature selection approaches that exploit prior assumptions; (ii) we return meaningful feature importance scores well before the GNN is fully trained; and (iii) our scores demonstrably extract relevant properties that inform feature importance for various graph learning settings.

We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stability, with a threefold improvement over previous approaches. By combining the Matra-Genoa generative model, Orb-v2 universal machine learning interatomic potential, and ALIGNN graph neural network for energy prediction, we generated 119 million candidate structures and added 1.3 million DFT-validated compounds to the ALEXANDRIA database, including 74 thousand new stable materials. The expanded ALEXANDRIA database now contains 5.8 million structures with 175 thousand compounds on the convex hull. Predicted structural disorder rates (37-43%) match experimental databases, unlike other recent AI-generated datasets. Analysis reveals fundamental patterns in space group distributions, coordination environments, and phase stability networks, including sub-linear scaling of convex hull connectivity. We release the complete dataset, including sAlex25 with 14 million out-of-equilibrium structures containing forces and stresses for training universal force fields. We demonstrate that fine-tuning a GRACE model on this data improves benchmark accuracy. All data, models, and workflows are freely available under Creative Commons licenses.

Graph Neural Networks are powerful models for learning from graph-structured data, yet their effectiveness is often limited by two critical challenges: over-squashing, where information from distant nodes is excessively compressed, and over-smoothing, where repeated propagation makes node representations indistinguishable. Both phenomena stem from the interaction between message passing and the input topology, ultimately degrading information flow and limiting the performance of GNNs. In this survey, we examine graph rewiring techniques, a class of methods designed to modify the graph topology to enhance information propagation in GNNs. We provide a comprehensive review of state-of-the-art rewiring approaches, delving into their theoretical underpinnings, practical implementations, and performance trade-offs.

Accepted at the International Joint Conference on Artificial Intelligence (IJCAI 2026), Survey Track

Graph Neural Networks are powerful models for learning from graph-structured data, yet their effectiveness is often limited by two critical challenges: over-squashing, where information from distant nodes is excessively compressed, and over-smoothing, where repeated propagation makes node representations indistinguishable. Both phenomena stem from the interaction between message passing and the input topology, ultimately degrading information flow and limiting the performance of GNNs. In this survey, we examine graph rewiring techniques, a class of methods designed to modify the graph topology to enhance information propagation in GNNs. We provide a comprehensive review of state-of-the-art rewiring approaches, delving into their theoretical underpinnings, practical implementations, and performance trade-offs.

Accepted at the International Joint Conference on Artificial Intelligence (IJCAI 2026), Survey Track

Understanding how people argue across ideological divides online is important for studying political polarization, misinformation, and content moderation. Existing datasets capture only part of this problem: some preserve text but ignore interaction structure, some model structure without rich semantics, and others represent conversations without stable user-level ideological identity. We introduce ControBench, a benchmark for controversial discourse analysis that combines heterogeneous social interaction graphs with rich textual semantics. Built from Reddit discussions on three topics, Trump, abortion, and religion, ControBench contains 7,370 users, 1,783 posts, and 26,525 interactions. The graph contains user and post nodes connected by semantically enriched edges; in particular, user-comment-user edges encode both a reply and the parent comment that it responds to, preserving local argumentative context. User labels are derived from self-declared Reddit flairs, providing a scalable proxy for ideological identity without manual annotation. The resulting datasets exhibit low or negative adjusted homophily (Trump: -0.77, Abortion: 0.06, Religion: 0.04), reflecting the cross-cutting structure of real-world debate. We evaluate graph neural networks, pretrained language models, and large language models on ControBench and observe distinct performance patterns across topics and model families, especially when ideological boundaries are ambiguous. These results position ControBench as a challenging and realistic benchmark for controversial discourse analysis.

Graphs provide a unified representation of semantic content and relational structure, making them a natural fit for domains such as molecular modeling, citation networks, and social graphs. Meanwhile, large language models (LLMs) have excelled at understanding natural language and integrating cross-modal signals, sparking interest in their potential for graph reasoning. Recent work has explored this by either designing template-based graph templates or using graph neural networks (GNNs) to encode structural information. In this study, we investigate how different strategies for encoding graph structure affect LLM performance on text-attributed graphs. Surprisingly, our systematic experiments reveal that: (i) LLMs leveraging only node textual descriptions already achieve strong performance across tasks; and (ii) most structural encoding strategies offer marginal or even negative gains. We show that explicit structural priors are often unnecessary and, in some cases, counterproductive when powerful language models are involved. This represents a significant departure from traditional graph learning paradigms and highlights the need to rethink how structure should be represented and utilized in the LLM era. Our study is to systematically challenge the foundational assumption that structure is inherently beneficial for LLM-based graph reasoning, opening the door to new, semantics-driven approaches for graph learning.

Multivariate time series anomaly detection in ICS has attracted growing attention due to the increasing threat of cyber-physical attacks on critical infrastructure. State-of-the-art methods model inter-sensor relationships from raw time-domain amplitude values, using graph neural networks, Transformers. However, these methods discard the phase spectrum produced by time frequency transformations, We argue that phase information constitutes a complementary and previously overlooked detection modality for ICS anomaly detection. We present PhaseNet++, a frequency-domain autoencoder that operates on the Short-Time Fourier Transform (STFT) of sliding sensor windows, retaining both magnitude and phase spectra. A Phase Coherence Index (PCI), inspired by the Phase Locking Value from neuroscience, summarizes pairwise phase consistency across frequency bins into a continuous adjacency matrix. This matrix guides a graph attention network that propagates information preferentially among phase-synchronized sensors. A sensor-token Transformer encoder captures system-wide structure, and a dual-head decoder reconstructs magnitude and phase jointly via circular and coherence-aware objectives. Evaluated on the Secure Water Treatment (SWaT) benchmark, PhaseNet++ achieves an F1-score of 90.98%, ROC-AUC of 95.66%, and average precision of 91.51%. Ablation studies show that the phase-aware front-end and PCI graph module together add only 264,816 parameters, demonstrating that the phase inductive bias is lightweight. While the absolute F1-score is second best than that of all recent raw-value methods evaluated under different protocols, we position this work as the first systematic study of phase-domain anomaly detection for ICS.

Video and image streaming on edge devices requires low latency. To address this, Neural Networks (NNs) are widely used, and prior work mainly focuses on accelerating them with single hardware units such as Graphics Processing Units (GPUs), Field Programmable Gate Arrays (FPGAs), and Deep Learning Processing Units (DPUs). However, further reductions in latency can be observed by combining these units. In this paper, partitioning CNN inference across DPU and GPU (Split CNN Inference) is proposed. The first partition runs on the AI engines (DPU) of a Versal VCK190, which consists of initial CNN layers processing the input images. The DPU processes the first partition near the source of the data. Pipelined asynchronously, a GPU runs the remaining layers. The GPU (NVIDIA RTX 2080) processes the second partition, albeit having reduced the data transfer between the data source (storage/camera) and the GPU. Furthermore, a Graph Neural Network (GNN)-based partition index prediction method is proposed to automate the partitioning of CNNs needed for the Split Inference. Well established models such as LeNet-5, ResNet18/50/101/152, VGG16, and MobileNetv2 are analyzed. Results demonstrate up to 2.48x latency improvement over DPU-only execution and up to 3.37x over GPU-only execution. The trained GNN model splits the layers between the appropriate devices with 96.27% accuracy.

The robotic manipulation of Deformable Linear Objects (DLOs) is a fundamental challenge due to the high-dimensional, non-linear dynamics of flexible structures and the complexity of maintaining topological integrity during contact-rich tasks. While recent data-driven methods have utilized Recurrent and Graph Neural Networks for dynamics modeling, they often struggle with self-intersections and non-physical deformations, such as tangling and link stretching. In this paper, we propose a latent dynamics framework that combines a Recurrent State Space Model with a Quaternionic Kinematic Chain representation to enable robust, long-term forecasting of DLO states. By encoding the DLO as a sequence of relative rotations (quaternions) rather than independent Cartesian positions, we inherently constrain the model to a physically valid manifold that preserves link-length constancy. Furthermore, we introduce a dual-decoder architecture that decouples state reconstruction from future-state prediction, forcing the latent space to capture the underlying physics of deformation. We evaluate our approach on a large-scale simulated dataset of complex pick-and-place trajectories involving self-intersections. Our results demonstrate that the proposed model achieves a 40.52% reduction in open-loop prediction error over 50-step horizons compared to the state-of-the-art baseline, while reducing inference time by 31.17%. Our model further maintains superior topological consistency in scenarios with multiple crossings, proving its efficacy as a compositional primitive for long-horizon manipulation planning.

Computational molecular representations underpin virtual screening, property prediction, and materials discovery. Conventional fingerprints are efficient and deterministic but lose structural information through hash-based compression, particularly at low dimensionalities. Learned representations from graph neural networks recover this expressiveness but require task-specific training and substantial computational resources. Here we introduce hyperdimensional fingerprints (HDF), which replace the learned transformations of message-passing neural networks with algebraic operations on high-dimensional vectors, producing deterministic molecular representations without any training. Across diverse property prediction benchmarks, HDF outperforms conventional fingerprints in the majority of tasks while exhibiting greater consistency across datasets and models. Crucially, HDF embeddings preserve molecular similarity faithfully: at 32 dimensions, distances in HDF space achieve a 0.9 Pearson correlation with graph edit distance, compared to 0.55 for Morgan fingerprints at equivalent size. This structural fidelity persists at low dimensions where hash-based methods degrade, allowing simple nearest-neighbor regression to remain predictive with as few as 64 components. We further demonstrate the practical impact in Bayesian molecular optimization, where HDF-based surrogate models achieve substantially improved sample efficiency in regimes where Morgan fingerprints perform comparably to random search. HDF thus provides a general-purpose, training-free alternative to conventional molecular fingerprints, suggesting that the information loss long accepted as inherent to fixed-length fingerprints is a limitation of the hash-based encoding scheme rather than the fingerprint paradigm itself.

Code: https://doi.org/10.5281/zenodo.19373621

Major Depressive Disorder is one of the leading causes of disability worldwide, yet its diagnosis still depends largely on subjective clinical assessments. Integrating Artificial Intelligence (AI) holds promise for developing objective, scalable, and timely diagnostic tools. In this paper, we present a comprehensive survey of state-of-the-art AI methods for depression detection and diagnosis, based on a systematic review of 55 key studies. We introduce a novel hierarchical taxonomy that structures the field by primary clinical task (diagnosis vs. prediction), data modality (text, speech, neuroimaging, multimodal), and computational model class (e.g., graph neural networks, large language models, hybrid approaches). Our in-depth analysis reveals three major trends: the predominance of graph neural networks for modeling brain connectivity, the rise of large language models for linguistic and conversational data, and an emerging focus on multimodal fusion, explainability, and algorithmic fairness. Alongside methodological insights, we provide an overview of prominent public datasets and standard evaluation metrics as a practical guide for researchers. By synthesizing current advances and highlighting open challenges, this survey offers a comprehensive roadmap for future innovation in computational psychiatry.

An assurance case is a structured argument document that justifies claims about a system's requirements or properties, which are supported by evidence. In regulated domains, these are crucial for meeting compliance and safety requirements to industry standards. We propose a graph diagnostic framework for analysing the structure and provenance of assurance cases. We focus on two main tasks: (1) link prediction, to learn and identify connections between argument elements, and (2) graph classification, to differentiate between assurance cases created by a state-of-the-art large language model and those created by humans, aiming to detect bias. We compiled a publicly available dataset of assurance cases, represented as graphs with nodes and edges, supporting both link prediction and provenance analysis. Experiments show that graph neural networks (GNNs) achieve strong link prediction performance (ROC-AUC 0.760) on real assurance cases and generalise well across domains and semi-supervised settings. For provenance detection, GNNs effectively distinguish human-authored from LLM-generated cases (F1 0.94). We observed that LLM-generated assurance cases have different hierarchical linking patterns compared to human-authored cases. Furthermore, existing GNN explanation methods show only moderate faithfulness, revealing a gap between predicted reasoning and the true argument structure.

10 pages, 4 figures, 8 tables. Accepted to EASE 2026 AI Models / Data track, Glasgow, United Kingdom Fix the captions of tables 7 and 8

Terrestrial network limitations drive the integration of non-terrestrial networks (NTNs), notably mega-constellations comprising thousands of low Earth orbit (LEO) satellites. While these satellites act as interconnected network switches via inter-satellite links (ISLs), their massive scale creates severe bottlenecks for network management. To address this, we propose a scalable, hierarchical software-defined networking (SDN) framework. Our architecture leverages graph neural networks (GNNs) to compactly represent the constellation topology, and Koopman theory to linearize nonlinear dynamics. Specifically, a Graph Koopman Autoencoder (GKAE) forecasts spatio-temporal behavior within a linear subspace for each orbital shell. A central SDN controller then aggregates these shell-level predictions for globally coordinated control. Simulations on the Starlink constellation demonstrate that our approach achieves at least a 42.8% improvement in spatial compression and a 10.81% improvement in temporal forecasting compared to established baselines, all while utilizing a significantly smaller model footprint.

Heterogeneous graphs are widely used to model multi-relational systems, but missing node attributes remain a major bottleneck for downstream learning. In this paper, we identify and formalize type-dependent information asymmetry: the phenomenon that different node types provide substantially different levels of useful signal for attribute completion. Motivated by this observation, we propose TypeBandit, a lightweight, model-agnostic methodology for heterogeneous attribute completion. TypeBandit combines topology-aware initialization, type-level bandit sampling, and joint representation learning. It allocates a finite global sampling budget across node types, samples representative nodes within each type, and uses the resulting sampled type summaries as shared contextual signals during representation construction. By operating at the type level rather than over each target node's local neighborhood, TypeBandit keeps the adaptive state compact and practical for large heterogeneous graphs. A key advantage of TypeBandit is architectural flexibility. Rather than requiring a new heterogeneous graph neural network architecture, TypeBandit acts as a type-aware front end for representative heterogeneous GNN backbones, including R-GCN, HetGNN, HGT, and SimpleHGN. We further introduce a hybrid pretraining scheme that combines structural degree priors with feature propagation, yielding a more reliable initializer than degree-only pretraining. Under a fixed-split protocol on DBLP, IMDB, and ACM, TypeBandit provides dataset-dependent but practically meaningful gains. Additional ablation, stability, efficiency, semantic-propagation, and sampled OGBN-MAG experiments support TypeBandit as a practical strategy for heterogeneous attribute completion when type-specific information is unevenly distributed and sampling resources are limited.

As large language models (LLMs) are increasingly fine-tuned for hardware tasks like RTL code generation, the scarcity of high-quality datasets often leads to the use of rapidly assembled or generated training data. These datasets frequently lack security verification and are highly susceptible to data poisoning attacks. Such poisoning can cause models to generate syntactically valid but insecure hardware modules that bypass standard functionality checks. To address this, we present SafeTune, a framework designed to harden LLM-based RTL generation against poisoning, specifically focusing on hardware Trojan (HT) insertion. SafeTune integrates two core components: (i) a Graph Neural Network (GNN) that models structural properties to identify anomalous circuitry patterns during fine-tuning, and (ii) a semantic verification module using text embeddings and an XGBoost classifier to assess prompt security. By coupling structural and semantic knowledge, SafeTune effectively filters poisoned inputs without sacrificing legitimate data. Experimental results demonstrate that SafeTune significantly enhances the robustness and reliability of LLM fine-tuning without requiring modifications to the underlying model architecture.

This paper will be presented at IEEE VLSI Test Symposium (VTS) 2026. 5 pages, 2 figures, 4 tables

Anticipating traffic accidents is a critical yet unresolved problem for autonomous driving, hindered by the inherent complexity of modeling interactions between road users and the limited availability of diverse, large-scale datasets. To address these issues, we propose a dual-path framework. On the one hand, we employ a video synthesis pipeline that, guided by structured prompts, derives feature distributions from existing corpora and produces high-fidelity synthetic driving scenes consistent with the statistical patterns of real data. On the other hand, we design a graph neural network enriched with semantic cues, enabling dynamic reasoning over both spatial and semantic relations among participants. To validate the effectiveness of our approach, we release a new benchmark dataset containing standardized, finely annotated video sequences that cover a broad spectrum of regions, weather, and traffic conditions. Evaluations across existing datasets and our new benchmark confirm notable gains in both accuracy and anticipation lead time, highlighting the capacity of the proposed framework to mitigate current data bottlenecks and enhance the reliability of autonomous driving systems.

Deploying a neuro-symbolic task planner on a new domain today requires significant manual effort: a domain expert must author relaxation and complementary rules, and hundreds of training problems must be solved to supervise a Graph Neural Network (GNN) object scorer. We propose LLM-Flax, a three-stage framework that eliminates all three sources of manual effort using a locally hosted LLM given only a PDDL domain file. Stage 1 automatically generates relaxation and complementary rules via structured prompting with format validation and self-correction. Stage 2 introduces LLM-guided failure recovery with a feasibility-gated budget policy that explicitly reserves API latency cost before each LLM call, preventing the downstream relaxation fallback from being starved. Stage 3 replaces the domain-trained GNN entirely with zero-shot LLM object importance scoring, requiring no training data. We evaluate all three stages on the MazeNamo benchmark across 10x10, 12x12, and 15x15 grids (8 benchmarks total). LLM-Flax achieves average SR 0.945 versus the manual baseline's 0.828 (+0.117), matching or outperforming manual rules on every one of the eight benchmarks. On 12x12 Expert, LLM-Flax attains SR 0.733 where the manual planner fails entirely (SR 0.000); on 15x15 Hard, it achieves SR 1.000 versus Manual's 0.900. Stage 3 demonstrates feasibility (SR 0.720 on 12x12 Hard with no training data) but faces a context-window bottleneck at scale, pointing to the primary open challenge for future work.

The rapid growth of molecular foundation models and general-purpose large language models has encouraged a scale-centric view of artificial intelligence in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models and task-specific graph neural networks (GNNs). We test this assumption on 22 molecular property and activity endpoints, including public ADMET and Tox21 benchmarks and two internal anti-infective activity datasets. Across 167,056 held-out task--molecule evaluations under structure-similarity-separated five-fold cross-validation (37,756 ADMET, 77,946 Tox21, 49,266 anti-TB and 2,088 antimalaria), classical machine-learning (ML) models such as RF(ECFP4) and ExtraTrees(RDKit descriptors) win ten primary-metric tasks, GNNs such as GIN and Ligandformer win nine, and pretrained molecular sequence models such as MoLFormer and ChemBERTa2 win three. Rule-based SAR reasoning baselines, represented by GPT5.5-SAR and Opus4.7-SAR, do not win under the prespecified primary metrics, although train-fold-derived SAR knowledge provides measurable but uneven gains for SAR reasoning and interpretation. These results indicate that compact, specialized models remain highly effective for molecular property and activity prediction. The performance differences among classical ML, GNN and pretrained sequence models are often modest and endpoint-dependent, whereas larger or more general models do not provide a universal predictive advantage. Large models may still add value for zero-shot reasoning, SAR interpretation and hypothesis generation, but the results suggest that predictive performance depends on the alignment among molecular representation, inductive bias, data regime, endpoint biology and validation protocol.

Recommender systems based on graph neural networks (GNNs) have been proved to perform well on user-item interactions. However, they commonly suffer from popularity bias -- the tendency to over-recommend popular items -- resulting in less personalization, unfair exposure and lower recommendation diversity. Current solutions address popularity bias through different stages of the recommendation pipeline, including pre-processing methods that may distort data distributions, in-processing approaches which can complicate optimization, and post-processing techniques that are limited in correcting bias already embedded in the learned representations. To address these limitations, we propose PBiLoss, a novel regularization-based loss function designed to explicitly counteract popularity bias in graph-based recommenders. PBiLoss augments traditional training objectives by penalizing the model's inclination toward popular items, thereby encouraging the recommendation of less popular but potentially more personalized content. We introduce two sampling strategies -- Popular Positive (PopPos) and Popular Negative (PopNeg) -- and explore two methods to distinguish popular items -- one based on a fixed popularity threshold and another without any threshold -- making the approach flexible and adaptive. Our proposed method is model-agnostic and can be seamlessly integrated into state-of-the-art graph-based frameworks such as LightGCN and its variants. Extensive experiments carried out on datasets including Epinions, iFashion, and MovieLens highlight the advantages of the PBiLoss for enhancing fairness in recommendations, decreasing PRU and PRI by up to 10%, compared to other baseline models, while maintaining accuracy and other standard metrics intact in the process.

The health condition of components in civil infrastructures can be described by various discrete states according to their performance degradation. Inferring these states from measurable responses is typically an ill-posed inverse problem. Although Bayesian methods are well-suited to tackle such problems, computing the posterior probability density function (PDF) presents challenges. The likelihood function cannot be analytically formulated due to the unclear relationship between discrete states and structural responses, and the high-dimensional state parameters resulting from numerous components severely complicates the computation of the marginal likelihood function. To address these challenges, this study proposes a novel Bayesian inversion paradigm for discrete variables based on Probabilistic Graphical Models (PGMs). The Markov networks are employed as modeling tools, with model parameters learned from data and structural topology prior. It has been proved that inferring this PGM produces the same probabilistic estimation as the posterior PDF derived from Bayesian inference, which effectively solves the above challenges. The inference is accomplished by Graph Neural Networks (GNNs), and a graph property-based GNN training strategy is developed to enable accurate inference across varying graph scales, thereby significantly reducing the computational overhead in high-dimensional problems. Both synthetic and experimental data are used to validate the proposed framework

Accepted by Reliability Engineering & System Safety on 23 February 2026

This paper addresses the problem of anomaly detection in accounting subject association structures, proposing a structured modeling and unsupervised discriminant framework based on graph neural networks. This framework is used to mine stable correspondences between subjects and identify structural deviations from general ledger details and voucher entries. The method first abstracts accounting subjects as graph nodes, and the co-occurrence and debit/credit correspondence of subjects in the same business record are abstracted as weighted edges. The edge weights are characterized by statistical measures such as co-occurrence frequency or amount aggregation, thus forming a period-level accounting subject association graph. In the representation learning stage, a message passing mechanism is used to fuse the node's own attributes and neighborhood context to obtain node embeddings containing structural information. In the anomaly detection stage, the rationality of subject pair connections is estimated through a relation reconstruction decoder, and edge-level anomaly scores are defined based on the degree of deviation in reconstruction probabilities. These scores are then aggregated to obtain node-level risk ranking and local anomaly localization. This framework can simultaneously capture local substructure anomalies and cross-community anomaly connections without relying on anomaly labeling, outputting traceable subject pair risk clues. Comparative experiments demonstrate more stable comprehensive discriminant capabilities and higher top-ranking accuracy.

Graph neural networks (GNNs) have emerged as a versatile and efficient option for modeling the dynamic behavior of deformable materials. While GNNs generalize readily to arbitrary shapes, mesh topologies, and material parameters, existing architectures struggle to correctly predict the temporal evolution of key physical quantities such as linear and angular momentum. In this work, we propose MomentumGNN -- a novel architecture designed to accurately track momentum by construction. Unlike existing GNNs that output unconstrained nodal accelerations, our model predicts per-edge stretching and bending impulses which guarantee the preservation of linear and angular momentum. We train our network in an unsupervised fashion using a physics-based loss, and we show that our method outperforms baselines in a number of common scenarios where momentum plays a pivotal role.

Graph neural networks such as ParticleNet and transformer based networks on point clouds such as ParticleTransformer achieve state-of-the-art performance on jet tagging benchmarks at the Large Hadron Collider, yet the physical reasoning behind their predictions remains opaque. We present different methods, i.e. perturbation-based (GNNExplainer), Shapley-value-based (GNNShap), and gradient-based (GRADCam); adapted to operate on LundNet's Lund-plane graph representation. Leveraging the fact that each node in the Lund plane corresponds to a physically meaningful parton splitting, we construct Monte Carlo truth explanation masks and introduce a physics-informed evaluation framework that goes beyond standard fidelity metrics. We perform the analysis in three transverse-momentum bins ($\mathrm{p_T} \in [500,700]$, $[800,1000]$, and the inclusive region $[500,1000]$ GeV), revealing how explanation quality and focus shift between non-perturbative and perturbative regimes. We further quantify the correlation between explainer-assigned node importance and classical jet substructure observables -- $N$-subjettiness ratios $τ_{21}$ and $τ_{32}$ and the energy correlation functions -- establishing the degree to which the model has learned known QCD features. We find that overall the weight assigned by explainability methods has a correlation with analytic observables, with expected shift across different phase space regimes, indicating that a trained neural network indeed learns some aspects of jet-substructure moments. Our open-source implementation enables reproducible explainability studies for graph-based jet taggers.

25 pages, 9 figures. Comments are welcome

Graph neural networks (GNNs) have proven to be an effective tool for enhancing the performance of recommender systems. However, these systems often suffer from popularity bias, leading to an unfair advantage for frequently interacted items, while overlooking high-quality but less popular items. In this paper, we propose a GNN-based recommendation model that disentangles popularity and quality to address this issue. Unlike existing methods that treat all long-tail items uniformly, our approach introduces an edge classification technique to differentiate between popularity bias and genuine quality disparities among items. Furthermore, it uses cost-sensitive learning to adjust the misclassification penalties, ensuring that underrepresented yet relevant items are not unfairly disregarded. Experimental results demonstrate improvements in fairness metrics by approximately $32%$ on average across different scenarios while maintaining competitive accuracy, with only minor variations compared to state-of-the-art methods.

Prior work on node classification has shown that Graph Neural Networks (GNNs) can learn representations that transfer across graphs, when underlying graph properties are shared. For a fixed graph, one would then expect GNNs trained for link prediction to learn a representation consistent with that learnt for node classification. We show this intuition does not hold in the general case. Instead, we find popular link prediction models can learn a trivial mini-batch dependent heuristic, enabled by batch-normalisation layers, to solve the edge classification task. When correcting for this, we observe increased alignment of the network representation with node-class relevant features, suggesting the network has learnt a graph representation that better aligns with the underlying graph's properties. Our findings suggest that standard link prediction training may be leading us to overestimate link predictors' ability to learn a generalised representation of a graph that is consistent across tasks.

Accepted at GCLR 2026: the 5th Workshop on Graphs and more Complex Structures For Learning and Reasoning, colocated with AAAI 2026

Code understanding models increasingly rely on pretrained language models (PLMs) and graph neural networks (GNNs), which capture complementary semantic and structural information. We conduct a controlled empirical study of PLM-GNN hybrids for code classification and vulnerability detection tasks by systematically pairing three code-specialized PLMs with three foundational GNN architectures. We compare these hybrids against PLM-only and GNN-only baselines on Java250 and Devign, including an identifier-obfuscation setting. Across both tasks, hybrids consistently outperform GNN-only baselines and often improve ranking quality over frozen PLMs. On Devign, performance and robustness are more sensitive to the PLM feature source than to the GNN backbone. We also find that larger PLMs are not necessarily better feature extractors in this pipeline, and that the PLM choice has more impact than the GNN choice. Finally, we distill these findings into practical guidelines for PLM-GNN design choices in code classification and vulnerability detection.

Accurate bandgap prediction is crucial for semiconductor applications, yet machine learning models trained on computational data often struggle to generalize to experimental bandgap measurements. Challenges related to data fidelity, domain generalization, and model interpretability remain insufficiently addressed in existing evaluation frameworks. To bridge this gap, we introduce RealMat-BaG, a benchmark for assessing model reliability under experimentally relevant conditions. We curate an open-access dataset of experimental bandgaps with aligned crystal structures and compare graph neural networks as well as classical machine learning baselines. Our framework evaluates performance across statistical and domain-based splits, examines transfer from DFT-computed to experimental bandgaps, and analyzes interpretability at both elemental-property and structural levels. Our results reveal the fundamental generalization limitations of current bandgap prediction models and establish a benchmark aligned with experimental measurements for developing more reliable learning strategies for materials discovery.

Recurrent Graph Neural Networks (RGNNs) extend standard GNNs by iterating message-passing until some stopping condition is met. Various RGNN models have been proposed in the literature. In this paper, we study three such models: converging RGNNs, where all vertex representations must stabilise; output-converging RGNNs, where only the output classifications must stabilise; and halting RGNNs, where a per-vertex halting classifier determines when to stop. We establish expressiveness relationships between these models: over undirected graphs, converging RGNNs are equally expressive as graded-bisimulation-invariant halting RGNNs, while output-converging RGNNs are at least as expressive. Combined with prior results on halting RGNNs, this shows that, relative to the classifiers expressible in monadic second-order logic (MSO), converging RGNNs express exactly the graded modal $μ$-calculus ($μ$GML), and output-converging RGNNs express at least $μ$GML. These results hold even when restricting to ReLU networks with sum aggregation. The main technical challenge is simulating halting RGNNs by converging ones: without a global halting classifier, vertices may locally decide to halt at different times, causing desynchronisation. We develop a "traffic-light" protocol that enables vertices to coordinate despite this asynchrony. Our results answer an open question from Bollen et al. (2025) and show that the RGNN model of Pflueger et al. (2024) retains full $μ$GML expressiveness even when convergence is guaranteed.

Graph neural networks achieve strong node-classification accuracy, but learned message passing entangles ego attributes, neighborhood smoothing, high-pass graph differences, class geometry, and classifier-boundary effects inside opaque representations. This obscures why nodes are classified as they are and which graph-learning mechanisms a dataset requires. We propose WG-SRC, a white-box signal-subspace probe for prediction and graph dataset diagnosis. WG-SRC replaces learned message passing with a fixed, named graph-signal dictionary containing raw features, row- and symmetric-normalized low-pass propagation, and high-pass graph differences. It combines Fisher coordinate selection, class-wise PCA subspaces, closed-form multi-alpha ridge classification, and validation-based score fusion, so prediction and analysis rely on explicit class subspaces, energy-controlled dimensions, and closed-form linear decisions. As a white-box graph-learning instrument, WG-SRC uses predictive performance to validate its diagnostics. Across six node-classification datasets, it remains competitive with reproduced baselines and achieves positive average gain under aligned splits. Its atlas decomposes behavior into raw-feature, low-pass, high-pass, class-geometric, and ridge-boundary components. The resulting fingerprints distinguish low-pass-dominated Amazon graphs, mixed high-pass and class-geometrically complex Chameleon behavior, and raw- or boundary-sensitive WebKB graphs. Aligned interventions show when high-pass blocks act as removable noise, when raw or graph-derived signals should be preserved, and when ridge correction matters. WG-SRC therefore serves both as a functioning white-box classifier and as a dataset-fingerprinting probe, enabling fingerprint-conditioned analysis of how black-box model components behave under different graph-signal conditions.

21 pages, 10 figures, 7 tables

Current research on distributed multi-modal learning typically assumes that clients can access complete information across all modalities, which may not hold in practice. In this paper, we explore patchwork learning, in which the modalities available to different clients vary, and the objective is to impute the missing modalities for each client in an unsupervised manner. Existing methods are shown not to fully utilize the modality information as they tend to rely on only a subset of the observed modalities. To address this issue, we propose GraphPL, which combines graph neural networks with patchwork learning to flexibly integrate all observed modalities and remains robust with noisy inputs. Experimental results show that GraphPL achieves SOTA performance on benchmark datasets. Our results on real-world distributed electronic health record dataset show GraphPL learns strong downstream features and enables tasks like disease prediction via superior modality imputation.

Accepted at ICASSP 2026. This is a preprint of the work

In multi-agent reinforcement learning (MARL), the integration of a communication mechanism, allowing agents to better learn to coordinate their actions and converge on their objectives by sharing information. Based on an interaction graph, a subclass of methods employs graph neural networks (GNNs) to learn the communication, enabling agents to improve their internal representations by enriching them with information exchanged. With growing research, we note a lack of explicit structure and framework to distinguish and classify MARL approaches with communication based on GNNs. Thus, this paper surveys recent works in this field. We propose a generalized GNN-based communication process with the goal of making the underlying concepts behind the methods more obvious and accessible.

We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular graphs. The key idea behind FARM is the incorporation of functional group (FG) annotations at the atomic level, enabling both FG-enhanced SMILES and FG graphs. In this representation, SMILES strings are enriched with functional group information that identifies the group membership of each atom, while the FG graph captures molecular structure by representing how functional groups are connected. This tokenization injects chemical knowledge into SMILES and expands the effective molecular vocabulary, making the representation more suitable for Transformer-based models and more aligned with natural language structure. FARM learns molecular representations from two complementary perspectives to jointly encode functional and structural information. Masked language modeling on FG-enhanced SMILES captures atom-level features enriched with functional context, while graph neural networks model higher-level molecular topology through functional group connectivity. Contrastive learning is then used to align these two views into a unified embedding space, ensuring that both atom-level detail and functional group structure are jointly represented. We evaluate FARM on the MoleculeNet benchmark and achieve state-of-the-art performance on 8 out of 13 tasks. We further validate its generalization ability on a photostability dataset for quantum mechanical properties. These results demonstrate that FARM improves molecular representation learning, supports strong transfer learning across drug discovery and materials science, and enables broad applications in pharmaceutical research and functional material design.

Preprint. The code is available at: https://github.com/thaonguyen217/farm_molecular_representation

Graph Neural Networks (GNNs) are almost universally built on a single primitive: the neighborhood. Regardless of architectural variations, message passing ultimately aggregates over neighborhoods, which intrinsically limits expressivity and often yields power no stronger than the Weisfeiler-Lehman (WL) test. In this work, we challenge this primitive. We introduce the Grothendieck Graph Neural Networks (GkGNN) framework, which provides a strict algebraic extension of neighborhoods to covers, and in doing so replaces neighborhoods as the fundamental objects of message passing. Neighborhoods and adjacency matrices are recovered as special cases, while covers enable a principled and flexible foundation for defining topology-aware propagation schemes. GkGNN formalizes covers and systematically translates them into matrices, analogously to how adjacency matrices encode neighborhoods, enabling both theoretical analysis and practical implementation. Within this framework, we introduce the cover of sieves, inspired by category theory, which captures rich topological structure. Based on this cover, we design Sieve Neural Networks (SNN), a canonical fixed-cover instantiation that generalizes the adjacency matrix. Experiments show that SNN achieves zero observed failures on challenging graph isomorphism benchmarks (SRG, CSL, BREC) and substantially improves topology-aware evaluation via a controlled label-propagation probe. These results establish GkGNN as a principled foundational framework for replacing neighborhoods in GNNs.

Technological advancements in cryptocurrency markets have increased accessibility for investors, but concurrently exposed them to the risks of market manipulations. Existing fraud detection mechanisms typically rely on machine learning methods that treat each financial asset (i.e., token) and its related transactions independently. However, market manipulation strategies are rarely isolated events, but are rather characterized by coordination, repetition, and frequent transfers among related assets. This suggests that relational structure constitutes an integral component of the signal and can be effectively represented through graphical means. In this paper, we propose three graph construction methods that rely on aggregated hourly market data. The proposed graphs are processed by a unified spatio-temporal Graph Neural Network (GNN) architecture that combines attention-based spatial aggregation with temporal Transformer encoding. We evaluate our methodology on a real-world dataset comprised of pump-and-dump schemes in cryptocurrency markets, spanning a period of over three years. Our comparative results showcase that our graph-based models achieve significant improvements over standard machine learning baselines in detecting anomalous events. Our work highlights that learned market connectivity provides substantial gains for detecting coordinated market manipulation schemes.

9 pages, 3 figures, Accepted at the SDS2026: IEEE Swiss Conference on Data Science and AI

This study proposes a portfolio optimization framework that integrates advanced deep learning architectures with traditional financial models to enhance risk-adjusted performance. Using historical data from 2015-2023 across equities, ETFs, and bonds, the research evaluates the predictive power of Graph Neural Networks (GNNs), Deep Reinforcement Learning (DRL), Transformers, and Autoencoders. The models jointly address covariance estimation, return forecasting, dynamic asset allocation, and dimensionality reduction. Hybrid approaches such as Transformer+GNN and Autoencoder+DRL are also explored to capture both relational and temporal market structures. Performance is assessed through backtesting using metrics including volatility, cumulative return, maximum drawdown, annualized return, and Sharpe ratio across seven strategies, including Equal-Weighted, 60/40 allocation, and Mean-Variance Optimization (MVO). Results show that hybrid models provide superior stability and risk control, with Transformer+GNN achieving the lowest volatility and drawdown. MVO, when paired with well-calibrated inputs, delivers the highest cumulative return and Sharpe ratio, highlighting the continued relevance of traditional methods. Standalone DRL underperforms due to limited structural awareness, while Autoencoders exhibit behavior similar to Equal-Weight strategies, emphasizing the need for dynamic policy learning. These findings align with existing literature on relational modeling and feature compression in finance. Overall, the study demonstrates that combining deep learning with financial theory yields robust and adaptive portfolio strategies and suggests exploring latent representations within traditional optimization frameworks to improve scalability and performance.

Cancer survival prediction from multi-omics data remains challenging because prognostic signals are high-dimensional, heterogeneous, and distributed across interacting genes and pathways. We propose PathMoG, a pathway-centric modular graph neural network for multi-omics survival prediction. PathMoG reorganizes genome-scale inputs into 354 KEGG-informed pathway modules, introduces a Hierarchical Omics Modulation module to condition gene-expression representations on mutation, copy number variation, pathway, and clinical context, and uses dual-level attention to capture both intra-pathway driver signals and inter-pathway clinical relevance. We evaluated PathMoG on 5,650 patients across 10 TCGA cancer types and observed consistent improvements over representative survival baselines. The framework further provides gene-level, pathway-level, and patient-level interpretability, supporting biologically grounded and clinically relevant risk stratification.

9 pages, 5 figures, 3 tables. Source code available at https://github.com/wangzoyou/pathmog

Retrieval-augmented generation (RAG) has demonstrated its ability to enhance Large Language Models (LLMs) by integrating external knowledge sources. However, multi-hop questions, which require the identification of multiple knowledge targets to form a synthesized answer, raise new challenges for RAG systems. Under the multi-hop settings, existing methods often struggle to fully understand the questions with complex semantic structures and are susceptible to irrelevant noise during the retrieval of multiple information targets. To address these limitations, we propose a novel graph representation learning framework for multi-hop question retrieval. We first introduce a Multi-information Level Knowledge Graph (Multi-L KG) to model various information levels for a more comprehensive understanding of multi-hop questions. Based on this, we design a Question-Adaptive Graph Neural Network (Quest-GNN) for representation learning on the Multi-L KG. Quest-GNN employs intra/inter-level message passing mechanisms, and in each message passing the information aggregation is guided by the question, which not only facilitates multi-granular information aggregation but also significantly reduces the impact of noise. To enhance its ability to learn robust representations, we further propose two synthesized data generation strategies for pre-training the Quest-GNN. Extensive experimental results demonstrate the effectiveness of our framework in multi-hop scenarios, especially in high-hop questions the improvement can reach 33.8%. The code is available at: https://github.com/Jerry2398/QSGNN.

Accepted by SIGIR2026

The technological maturity of in situ inspection and monitoring methods in additive manufacturing is steadily increasing, enabling more efficient and practical qualification procedures. In this context, image segmentation of powder bed images in Laser Powder Bed Fusion (L-PBF) has been investigated by various authors, leveraging both edge detection and machine learning approaches to identify deviations from nominal geometry. Despite these developments, several challenges remain, including the sensitivity of segmentation performance to industrial illumination conditions and layer-to-layer variability in pixel intensity patterns. The study addresses these limitations by proposing a graph-augmented segmentation approach. The underlying principle consists of preserving the geometrical information at a global level rather than at pixel-wise level, modeling dependencies and relational information among spatial regions with a Graph Neural Network bottleneck embedded into a U-Net architecture. This allows enhancing the consistency and accuracy of the geometry reconstruction in the presence of spatial and layer-wise photometric variability systematically faced in real data. The method is evaluated against benchmark techniques for the in situ reconstruction of lattice structures produced by L-PBF, demonstrating its potential as a scalable solution for robust in situ inspection and geometric verification in industrial environments.

Submitted to IEEE Transactions on Automation Science and Engineering (T-ASE)

Graph neural Ordinary Differential Equations (ODE) combine neural ODE with the message passing mechanism of Graph Neural Networks (GNN), providing a continuous-time modeling method for graph representation learning. However, in dynamic graph scenarios, existing graph neural ODEs typically employ a unified message passing mechanism, assuming that inter-node interactions share the same message passing function at any time, which makes it challenging to capture the diversity and time-varying nature of inter-node interaction patterns. To address this, we propose Time-varying Interaction Graph Ordinary Differential Equations (TI-ODE). The core idea of TI-ODE is to decompose the evolution function of a graph ODE into a set of learnable interaction basis functions, where each basis function corresponds to a distinct type of inter-node interaction. These basis functions are dynamically combined through time-dependent learnable weights, enabling inter-node interaction patterns to adaptively evolve over time. Experimental results on six dynamic graph datasets demonstrate that TI-ODE consistently outperforms existing methods and achieves state-of-the-art performance on attribute prediction tasks, and experiments on the \textit{Covid} dataset further verify the interpretability and generalizability of our TI-ODE. Furthermore, we demonstrate both theoretically and empirically that TI-ODE exhibits superior robustness compared to models utilizing a unified message-passing mechanism.

Temporal Graph Neural Networks (TGNNs) have become increasingly popular in recent years due to their superior predictive performance by combining both spatial and temporal information. However, how these models utilize the information to make predictions is rather unexplored, leading to potentially faulty or biased models. This work introduces two novel model-agnostic explainers for local explanations of TGNNs based on Shapley and Owen values. The first method, an event-level (edge-level) Shapley explainer, applies the KernelSHAP algorithm to estimate contribution scores for individual temporal events, providing interpretable descriptions for model behavior. The second, a feature-level Shapley explainer, extends this framework by decomposing event-level Shapley values into Owen values, and thereby uncovers hierarchical dependencies of the event and its features. The explainers outperform SOTA explainers on different metrics and datasets. Additionally, the Feature Explainer reveals a faulty extraction of actual timestamps of a commonly used TGAT implementation, helping to further understand performance drops on very sparse explanations.

In low-depth implementations of the Quantum Approximate Optimization Algorithm (QAOA), the dominant cost is often the number of objective evaluations rather than circuit depth. We introduce a graph-conditioned trust-region method for reducing this query cost. A graph neural network predicts a Gaussian distribution N(mu, Sigma) over QAOA angles. The mean initializes a local optimizer, the covariance defines an ellipsoidal trust region that constrains the search, and the predicted uncertainty determines an instance-dependent evaluation budget. Thus the learned distribution defines a search policy rather than only an initial parameter estimate. Under explicit assumptions on local smoothness, curvature, calibration, and noise, we derive bounds on objective degradation within the trust region, lower bounds on gradient variance, preservation of expected objective ordering under depolarizing noise, and finite-sample coverage guarantees. We evaluate the method for MaxCut at depth p = 2 on Erdos-Renyi, 3-regular, Barabasi-Albert, and Watts-Strogatz graphs with n = 8-16 vertices. Relative to random restarts and the strongest learned point-prediction baseline, the method reduces the mean number of circuit evaluations from 343 and 85 to 45 +/- 7, while maintaining sampled approximation ratios within 3 percentage points of concentration-based heuristics. The method does not improve absolute approximation ratios; its advantage is reduced query cost at comparable solution quality. The predictive uncertainty is calibrated in the experiments, with ECE = 0.052 and Spearman correlation rho = 0.770, and the learned trust regions transfer to graph sizes not used during training. The results identify a low-depth, query-dominated regime in which graph-conditioned trust regions reduce the query cost of QAOA without modifying the ansatz.

Existing anomaly detection methods for Wireless Sensor Networks (WSNs) generally suffer from insufficient extraction of spatio-temporal correlation features, reliance on either timedomain or frequencydomain information alone, and high computational overhead. To address these limitations, this paper proposes a topology-enhanced spatio-temporal feature fusion anomaly detection method, TE-MSTAD. First, building upon the RWKV model with linear attention mechanisms, a Cross modal Feature Extraction (CFE) module is introduced to fully extract spatial correlation features among multiple nodes while reducing computational resource consumption. Second, a strategy is designed to construct an adjacency matrix by jointly learning spatial correlation from time-frequency domain features. Different graph neural networks are integrated to enhance spatial correlation feature extraction, thereby fully capturing spatial relationships among multiple nodes. Finally, a dualbranch network TE-MSTAD is designed for time-frequency domain feature fusion, overcoming the limitations of relying solely on the time or frequency domain to improve WSN anomaly detection performance. Testing on both public and realworld datasets demonstrates that the TE-MSTAD model achieves F1 scores of 92.52% and 93.28%, respectively, exhibiting superior detection performance and generalization capabilities compared to existing methods.

Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in computational approaches aiming to accelerate this process. Previously, CSP has been approached from a combinatorial optimization perspective, with the core challenge of allocating atoms on a fine grid of predefined discrete positions within a unit cell while minimizing their interaction energy. Exact mathematical optimization methods provide guaranteed solutions, but they become computationally expensive for large-scale instances, where the atomic configuration space grows rapidly, particularly in the absence of additional symmetry constraints. In this work, we introduce a neural combinatorial optimization approach to the atom allocation challenge and, subsequently, CSP, based on graph neural networks (GNNs), which can effectively sample from the distribution of feasible structures in an unsupervised manner. We leverage expander graphs to construct computational graphs over discrete positions that capture both short- and long-range interactions between atoms, and employ the Gumbel-Sinkhorn approach to enforce the desired stoichiometry of the generated structures. We demonstrate that our method outperforms classical heuristic approaches and is competitive with a commercial optimization solver across a range of chemical compositions. This enables the use of ever-expanding GPU infrastructure to tackle the inherent combinatorial challenges of CSP, paving the way for scaling beyond current capabilities.

We introduce a logical language for reasoning about quantized aggregate-combine graph neural networks with global readout (ACR-GNNs). We provide a logical characterization and use it to prove that verification tasks for quantized GNNs with readout are (co)NEXPTIME-complete. This result implies that the verification of quantized GNNs is computationally intractable, prompting substantial research efforts toward ensuring the safety of GNN-based systems. We also experimentally demonstrate that quantized ACR-GNN models are lightweight while maintaining good accuracy and generalization capabilities with respect to non-quantized models.

Microservice architectures enable scalable cloud-native applications; however, the distributed nature of these systems complicates the maintenance of strict Service Level Objectives. Accurately predicting window-level P95 tail latency remains difficult due to the complex interactions between software workload propagation and infrastructure resource limits. Existing predictive models struggle to capture these dynamics because the lack of explicit separation between traffic metrics and resource metrics causes misaligned feature representations. Building on this suboptimal data treatment, the unified architectures of prior approaches fail to isolate cascading service dependencies from localized processing capacity. Due to this entanglement, joint training suffers from an optimization imbalance wherein resource features converge faster and dominate gradient updates, thereby preventing the learning of underlying software topologies. To address these challenges, we propose USRFNet, a dual-stream framework that separates the modeling of demand and capacity. The proposed framework utilizes a Graph Neural Network to model the spatial interactions of traffic workloads across software-level service dependencies, and a gating MLP to independently extract infrastructure-level resource dynamics. The model then integrates these representations through hierarchical tensor fusion. To resolve the training imbalance, we introduce a Reliability-Aware Gradient Modulation strategy that dynamically rescales gradients based on the generalization ratio of each data stream. Experiments on three large-scale real-world benchmarks demonstrate that USRFNet outperforms state-of-the-art methods in prediction accuracy. Specifically, compared to the best-performing baselines, the proposed framework achieves relative MAPE reductions ranging from 15.62% to 26.11% across the evaluated datasets.

Graph Neural Networks (GNNs) have demonstrated impressive performance in learning representations from graph-structured data. However, their message-passing mechanism inherently relies on the assumption of label consistency among connected nodes, limiting their applicability to low-homophily settings. Moreover, since message passing operates as a hierarchical diffusion process, GNNs face challenges in capturing long-range dependencies. As network depth increases, the structural noise along heterophilic edges tends to be amplified, resulting in over-smoothing. This issue becomes especially prominent in highly heterophilic graphs, where the propagation of inconsistent semantics across the topology continually exacerbates misaggregation. To address this issue, we propose a novel framework named Layer Embedding Deep Fusion Graph Neural Network (LEDF-GNN). Specifically, we design a Layer Embedding Deep Fusion (LEDF) operator that nonlinearly fuses multi-layer embeddings to capture inter-layer dependencies and effectively alleviate deep propagation degradation. Meanwhile, to mitigate structural heterophily, LEDF-GNN employs a Dual-Topology Parallel Strategy (DTPS) that simultaneously leverages the original and reconstructed topologies, allowing for adaptive structure-semantics co-optimization under diverse homophily conditions. Extensive semi-supervised classification experiments on the citation and image benchmarks demonstrate that, under both homophilic and heterophilic settings, LEDF-GNN consistently outperforms state-of-the-art baselines, validating its effectiveness and generalization capability across diverse graph types.

Accurate prediction of drug-target binding affinity accelerates drug discovery by prioritizing compounds for experimental validation. Current methods face three limitations: sequence-based approaches discard spatial geometric constraints, structure-based methods fail to exploit hydrogen bond features, and conventional loss functions neglect prediction-target correlation, a key factor for identifying high-affinity compounds in virtual screening. We developed HBGSA (Hydrogen Bond Graph with Self-Attention), a 3.06M-parameter model that encodes hydrogen bond spatial features. HBGSA uses graph neural networks to model hydrogen bond spatial topology with self-attention enhancement and Pearson correlation loss. Experimental results on PDBbind Core Set and CSAR-HiQ dataset demonstrate that HBGSA outperforms baseline methods with strong generalization capability. Ablation studies confirm the effectiveness of hydrogen bond modeling and Pearson correlation loss.

Missing data is a fundamental challenge in data science, significantly hindering analysis and decision-making across a wide range of disciplines, including healthcare, bioinformatics, social science, e-commerce, and industrial monitoring. Despite decades of research and numerous imputation methods, the literature remains fragmented across fields, creating a critical need for a comprehensive synthesis that connects statistical foundations with modern machine learning advances. This work systematically reviews core concepts-including missingness mechanisms, single versus multiple imputation, and different imputation goals-and examines problem characteristics across various domains. It provides a thorough categorization of imputation methods, spanning classical techniques (e.g., regression, the EM algorithm) to modern approaches like low-rank and high-rank matrix completion, deep learning models (autoencoders, GANs, diffusion models, graph neural networks), and large language models. Special attention is given to methods for complex data types, such as tensors, time series, streaming data, graph-structured data, categorical data, and multimodal data. Beyond methodology, we investigate the crucial integration of imputation with downstream tasks like classification, clustering, and anomaly detection, examining both sequential pipelines and joint optimization frameworks. The review also assesses theoretical guarantees, benchmarking resources, and evaluation metrics. Finally, we identify critical challenges and future directions, emphasizing model selection and hyperparameter optimization, the growing importance of privacy-preserving imputation via federated learning, and the pursuit of generalizable models that can adapt across domains and data types, thereby outlining a roadmap for future research.

Graph filter design is central to spectral collaborative filtering, yet most existing methods rely on manually tuned hyperparameters rather than fully learnable filters. We show that this challenge stems from a bias in traditional recommendation objectives, which induces a spectral phenomenon termed low-frequency explosion, thereby fundamentally hindering the effective learning of graph filters. To overcome this limitation, we propose a novel adaptive spectral graph collaborative filtering framework (ASPIRE) based on a bi-level optimization objective. Guided by our theoretical analysis, we disentangle the filter learning objective, which in turn leads to excellent recommendation performance, spectral adaptivity, and training stability in practice. Extensive experiments show our learned filters match the performance of carefully engineered task-specific designs. Furthermore, ASPIRE is equally effective in LLM-powered collaborative filtering. Our findings demonstrate that graph filter learning is viable and generalizable, paving the way for more expressive graph neural networks in collaborative filtering.

We propose Eidolon, a post-quantum signature scheme grounded on the NP-complete k-colorability problem. Our construction generalizes the Goldreich-Micali-Wigderson zero-knowledge protocol to arbitrary k >= 3, applies the Fiat-Shamir transform, and uses Merkle-tree commitments to compress signatures from O(tn) to O(t log n). We generate hard instances by planting a coloring while aiming to preserve the statistical profile of random graphs. We present an empirical security analysis of such a scheme against both classical solvers (ILP, DSatur) and a custom graph neural network (GNN) attacker. Experiments show that for n >= 60, neither approach is able to recover a valid coloring matching the planted solution, suggesting that well-engineered k-coloring instances can resist the considered classical and learning-based cryptanalytic approaches. These experiments indicate that the constructed instances resist the attacks considered in our evaluation.

Accurate rainfall forecasting, particularly for extreme events, remains a significant challenge in climatology and the Earth system. This paper presents novel physics-informed Graph Neural Networks (GNNs) combined with extreme-value analysis techniques to improve gauge-station rainfall predictions across Thailand. The model leverages a graph-structured representation of gauge stations to capture complex spatiotemporal patterns, and it offers explainability through teleconnections. We preprocess relevant climate indices that potentially influence regional rainfall. The proposed Graph Attention Network with Long Short-Term Memory (Attention-LSTM) applies the attention mechanism using initial edge features derived from simple orographic-precipitation physics formulation. The embeddings are subsequently processed by LSTM layers. To address extremes, we perform Peak-Over-Threshold (POT) mapping using the novel Spatial Season-aware Generalized Pareto Distribution (GPD) method, which overcomes limitations of traditional machine-learning models. Experiments demonstrate that our method outperforms well-established baselines across most regions, including areas prone to extremes, and remains strongly competitive with the state of the art. Compared with the operational forecasting system SEAS5, our real-world application improves extreme-event prediction and offers a practical enhancement to produce high-resolution maps that support decision-making in long-term water management.

Recent advances in Vision-Language Models (VLMs) have shown promising capabilities in interpreting visualized graph data, offering a new perspective for graph-structured reasoning beyond traditional Graph Neural Networks (GNNs). However, existing studies focus primarily on single-graph reasoning, leaving the critical challenge of multi-graph joint reasoning underexplored. In this work, we introduce the first comprehensive benchmark designed to evaluate and enhance the multi-graph reasoning abilities of VLMs. Our benchmark covers four common graph types-knowledge graphs, flowcharts, mind maps, and route maps-and supports both homogeneous and heterogeneous graph groupings with tasks of increasing complexity. We evaluate several state-of-the-art VLMs under a multi-dimensional scoring framework that assesses graph parsing, reasoning consistency, and instruction-following accuracy. Additionally, we fine-tune multiple open-source models and observe consistent improvements, confirming the effectiveness of our dataset. This work provides a principled step toward advancing multi-graph understanding and reveals new opportunities for cross-modal graph intelligence.

This report distills the discussions and recommendations from the NSF Workshop on AI for Electronic Design Automation (EDA), held on December 10, 2024 in Vancouver alongside NeurIPS 2024. Bringing together experts across machine learning and EDA, the workshop examined how AI-spanning large language models (LLMs), graph neural networks (GNNs), reinforcement learning (RL), neurosymbolic methods, etc.-can facilitate EDA and shorten design turnaround. The workshop includes four themes: (1) AI for physical synthesis and design for manufacturing (DFM), discussing challenges in physical manufacturing process and potential AI applications; (2) AI for high-level and logic-level synthesis (HLS/LLS), covering pragma insertion, program transformation, RTL code generation, etc.; (3) AI toolbox for optimization and design, discussing frontier AI developments that could potentially be applied to EDA tasks; and (4) AI for test and verification, including LLM-assisted verification tools, ML-augmented SAT solving, security/reliability challenges, etc. The report recommends NSF to foster AI/EDA collaboration, invest in foundational AI for EDA, develop robust data infrastructures, promote scalable compute infrastructure, and invest in workforce development to democratize hardware design and enable next-generation hardware systems. The workshop information can be found on the website https://ai4eda-workshop.github.io/.

Accepted by IEEE Circuits and Systems Magazine (2026). This is the accepted version. The published version is available at https://ieeexplore.ieee.org/document/11466406