Daily Papers

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Last update: 2025-07-08

Time Series

Title	Date	Abstract	Comment
Ridge Regression for Manifold-valued Time-Series with Application to Meteorological Forecast	2025-07-03	Show We propose a natural intrinsic extension of the ridge regression from Euclidean spaces to general manifolds, which relies on Riemannian least-squares fitting, empirical covariance, and Mahalanobis distance. We utilize it for time-series prediction and apply the approach to forecast hurricane tracks and their wind speeds.
Orientation-Aware Sparse Tensor PCA for Efficient Unsupervised Feature Selection	2025-07-03	Show Recently, introducing Tensor Decomposition (TD) techniques into unsupervised feature selection (UFS) has been an emerging research topic. A tensor structure is beneficial for mining the relations between different modes and helps relieve the computation burden. However, while existing methods exploit TD to preserve the data tensor structure, they do not consider the influence of data orientation and thus have difficulty in handling orientation-specific data such as time series. To solve the above problem, we utilize the orientation-dependent tensor-tensor product from Tensor Singular Value Decomposition based on *M-product (T-SVDM) and extend the one-dimensional Sparse Principal Component Analysis (SPCA) to a tensor form. The proposed sparse tensor PCA model can constrain sparsity at the specified mode and yield sparse tensor principal components, enhancing flexibility and accuracy in learning feature relations. To ensure fast convergence and a flexible description of feature correlation, we develop a convex version specially designed for general UFS tasks and propose an efficient slice-by-slice algorithm that performs dual optimization in the transform domain. Experimental results on real-world datasets demonstrate the effectiveness and remarkable computational efficiency of the proposed method for tensor data of diverse structures over the state-of-the-art. When transform axes align with feature distribution patterns, our method is promising for various applications. The codes related to our proposed methods and the experiments are available at https://github.com/zjj20212035/STPCA.git.
Adaptive Probabilistic ODE Solvers Without Adaptive Memory Requirements	2025-07-03	Show Despite substantial progress in recent years, probabilistic solvers with adaptive step sizes can still not solve memory-demanding differential equations -- unless we care only about a single point in time (which is far too restrictive; we want the whole time series). Counterintuitively, the culprit is the adaptivity itself: Its unpredictable memory demands easily exceed our machine's capabilities, making our simulations fail unexpectedly and without warning. Still, dropping adaptivity would abandon years of progress, which can't be the answer. In this work, we solve this conundrum. We develop an adaptive probabilistic solver with fixed memory demands building on recent developments in robust state estimation. Switching to our method (i) eliminates memory issues for long time series, (ii) accelerates simulations by orders of magnitude through unlocking just-in-time compilation, and (iii) makes adaptive probabilistic solvers compatible with scientific computing in JAX.
DUST: A Duality-Based Pruning Method For Exact Multiple Change-Point Detection	2025-07-03	Show We tackle the challenge of detecting multiple change points in large time series by optimising a penalised likelihood derived from exponential family models. While dynamic programming algorithms can solve this task exactly with at most quadratic time complexity, recent years have seen the development of pruning strategies to improve their time efficiency. However, the two existing approaches have notable limitations: PELT struggles with pruning efficiency in sparse-change scenarios, while FPOP's structure is ill-suited for multi-parametric settings. To address these issues, we introduce the DUal Simple Test (DUST) framework, which prunes candidates by evaluating a dual function against a threshold. This approach is highly flexible and broadly applicable to parametric models of any dimension. Under mild assumptions, we establish strong duality for the underlying non-convex pruning problem. We demonstrate DUST's effectiveness across various change point regimes and models. In particular, for one-parametric models, DUST matches the simplicity of PELT with the efficiency of FPOP. Its use is especially advantageous for non-Gaussian models. Its use is especially advantageous for non-Gaussian models. Finally, we apply DUST to mouse monitoring time series under a change-in-variance model, illustrating its ability to recover the optimal change point structure efficiently.
Assembling ensembling: An adventure in approaches across disciplines	2025-07-03	Show When we think of model ensembling or ensemble modeling, there are many possibilities that come to mind in different disciplines. For example, one might think of a set of descriptions of a phenomenon in the world, perhaps a time series or a snapshot of multivariate space, and perhaps that set is comprised of data-independent descriptions, or perhaps it is quite intentionally fit to data, or even a suite of data sets with a common theme or intention. The very meaning of 'ensemble' - a collection together - conjures different ideas across and even within disciplines approaching phenomena. In this paper, we present a typology of the scope of these potential perspectives. It is not our goal to present a review of terms and concepts, nor is it to convince all disciplines to adopt a common suite of terms, which we view as futile. Rather, our goal is to disambiguate terms, concepts, and processes associated with 'ensembles' and 'ensembling' in order to facilitate communication, awareness, and possible adoption of tools across disciplines.	34 pages, 4 figures
Gateformer: Advancing Multivariate Time Series Forecasting through Temporal and Variate-Wise Attention with Gated Representations	2025-07-03	Show There has been a recent surge of interest in time series modeling using the Transformer architecture. However, forecasting multivariate time series with Transformer presents a unique challenge as it requires modeling both temporal (cross-time) and variate (cross-variate) dependencies. While Transformer-based models have gained popularity for their flexibility in capturing both sequential and cross-variate relationships, it is unclear how to best integrate these two sources of information in the context of the Transformer architecture while optimizing for both performance and efficiency. We re-purpose the Transformer architecture to effectively model both cross-time and cross-variate dependencies. Our approach begins by embedding each variate independently into a variate-wise representation that captures its cross-time dynamics, and then models cross-variate dependencies through attention mechanisms on these learned embeddings. Gating operations in both cross-time and cross-variate modeling phases regulate information flow, allowing the model to focus on the most relevant features for accurate predictions. Our method achieves state-of-the-art performance across 13 real-world datasets and can be seamlessly integrated into other Transformer-based and LLM-based forecasters, delivering performance improvements up to 20.7% over original models. Code is available at this repository: https://github.com/nyuolab/Gateformer.	Accep... Accepted at ICML Workshop on Foundation Models for Structured Data
Tensor-product interactions in Markov-switching models	2025-07-03	Show Markov-switching models are a powerful tool for modelling time series data that are driven by underlying latent states. As such, they are widely used in behavioural ecology, where discrete states can serve as proxies for behavioural modes and enable inference on latent behaviour driving e.g. observed movement. To understand drivers of behavioural changes, it is common to link model parameters to covariates. Over the last decade, nonparametric approaches have gained traction in this context to avoid unrealistic parametric assumptions. Nonetheless, existing methods are largely limited to univariate smooth functions of covariates, based on penalised splines, while real processes are typically complex requiring consideration of interaction effects. We address this gap by incorporating tensor-product interactions into Markov-switching models, enabling flexible modelling of multidimensional effects in a computationally efficient manner. Based on the extended Fellner-Schall method, we develop an efficient automatic smoothness selection procedure that is robust and scales well with the number of smooth functions in the model. The method builds on a random effects view of the spline coefficients and yields a recursive penalised likelihood procedure. As special cases, this general framework accommodates bivariate smoothing, function-valued random effects, and space-time interactions. We demonstrate its practical utility through three ecological case studies of an African elephant, common fruitflies, and Arctic muskoxen. The methodology is implemented in the LaMa R package, providing applied ecologists with an accessible and flexible tool for semiparametric inference in hidden-state models. The approach has the potential to drastically improve the level of detail in inference, allowing to fit HMMs with hundreds of parameters, 10-20 (potentially bivariate) smooths to thousands of observations.
DeltaSHAP: Explaining Prediction Evolutions in Online Patient Monitoring with Shapley Values	2025-07-03	Show This study proposes DeltaSHAP, a novel explainable artificial intelligence (XAI) algorithm specifically designed for online patient monitoring systems. In clinical environments, discovering the causes driving patient risk evolution is critical for timely intervention, yet existing XAI methods fail to address the unique requirements of clinical time series explanation tasks. To this end, DeltaSHAP addresses three key clinical needs: explaining the changes in the consecutive predictions rather than isolated prediction scores, providing both magnitude and direction of feature attributions, and delivering these insights in real time. By adapting Shapley values to temporal settings, our approach accurately captures feature coalition effects. It further attributes prediction changes using only the actually observed feature combinations, making it efficient and practical for time-sensitive clinical applications. We also introduce new evaluation metrics to evaluate the faithfulness of the attributions for online time series, and demonstrate through experiments on online patient monitoring tasks that DeltaSHAP outperforms state-of-the-art XAI methods in both explanation quality as 62% and computational efficiency as 33% time reduction on the MIMIC-III decompensation benchmark. We release our code at https://github.com/AITRICS/DeltaSHAP.	Accep... Accepted to ICML 2025 Workshop on Actionable Interpretability. Code is available at https://github.com/AITRICS/DeltaSHAP
CineMyoPS: Segmenting Myocardial Pathologies from Cine Cardiac MR	2025-07-03	Show Myocardial infarction (MI) is a leading cause of death worldwide. Late gadolinium enhancement (LGE) and T2-weighted cardiac magnetic resonance (CMR) imaging can respectively identify scarring and edema areas, both of which are essential for MI risk stratification and prognosis assessment. Although combining complementary information from multi-sequence CMR is useful, acquiring these sequences can be time-consuming and prohibitive, e.g., due to the administration of contrast agents. Cine CMR is a rapid and contrast-free imaging technique that can visualize both motion and structural abnormalities of the myocardium induced by acute MI. Therefore, we present a new end-to-end deep neural network, referred to as CineMyoPS, to segment myocardial pathologies, \ie scars and edema, solely from cine CMR images. Specifically, CineMyoPS extracts both motion and anatomy features associated with MI. Given the interdependence between these features, we design a consistency loss (resembling the co-training strategy) to facilitate their joint learning. Furthermore, we propose a time-series aggregation strategy to integrate MI-related features across the cardiac cycle, thereby enhancing segmentation accuracy for myocardial pathologies. Experimental results on a multi-center dataset demonstrate that CineMyoPS achieves promising performance in myocardial pathology segmentation, motion estimation, and anatomy segmentation.

Trajectory

Title	Date	Abstract	Comment
Trajectory Optimization for Differential Drive Mobile Manipulators via Topological Paths Search and Arc Length-Yaw Parameterization	2025-07-03	Show We present an efficient hierarchical motion planning pipeline for differential drive mobile manipulators. Our approach first searches for multiple collisionfree and topologically distinct paths for the mobile base to extract the space in which optimal solutions may exist. Further sampling and optimization are then conducted in parallel to explore feasible whole-body trajectories. For trajectory optimization, we employ polynomial trajectories and arc length-yaw parameterization, enabling efficient handling of the nonholonomic dynamics while ensuring optimality.	Technical Report
Improving Consistency in Vehicle Trajectory Prediction Through Preference Optimization	2025-07-03	Show Trajectory prediction is an essential step in the pipeline of an autonomous vehicle. Inaccurate or inconsistent predictions regarding the movement of agents in its surroundings lead to poorly planned maneuvers and potentially dangerous situations for the end-user. Current state-of-the-art deep-learning-based trajectory prediction models can achieve excellent accuracy on public datasets. However, when used in more complex, interactive scenarios, they often fail to capture important interdependencies between agents, leading to inconsistent predictions among agents in the traffic scene. Inspired by the efficacy of incorporating human preference into large language models, this work fine-tunes trajectory prediction models in multi-agent settings using preference optimization. By taking as input automatically calculated preference rankings among predicted futures in the fine-tuning process, our experiments--using state-of-the-art models on three separate datasets--show that we are able to significantly improve scene consistency while minimally sacrificing trajectory prediction accuracy and without adding any excess computational requirements at inference time.	Accep... Accepted for publication at ITSC 2025
Towards Bio-Inspired Robotic Trajectory Planning via Self-Supervised RNN	2025-07-02	Show Trajectory planning in robotics is understood as generating a sequence of joint configurations that will lead a robotic agent, or its manipulator, from an initial state to the desired final state, thus completing a manipulation task while considering constraints like robot kinematics and the environment. Typically, this is achieved via sampling-based planners, which are computationally intensive. Recent advances demonstrate that trajectory planning can also be performed by supervised sequence learning of trajectories, often requiring only a single or fixed number of passes through a neural architecture, thus ensuring a bounded computation time. Such fully supervised approaches, however, perform imitation learning; they do not learn based on whether the trajectories can successfully reach a goal, but try to reproduce observed trajectories. In our work, we build on this approach and propose a cognitively inspired self-supervised learning scheme based on a recurrent architecture for building a trajectory model. We evaluate the feasibility of the proposed method on a task of kinematic planning for a robotic arm. The results suggest that the model is able to learn to generate trajectories only using given paired forward and inverse kinematics models, and indicate that this novel method could facilitate planning for more complex manipulation tasks requiring adaptive solutions.	12 pa... 12 pages, 4 figures, 2 tables. To be published in 2025 International Conference on Artificial Neural Networks (ICANN) proceedings. This research was funded by the Horizon Europe project TERAIS, GA no. 101079338, and in part by the Slovak Grant Agency for Science (VEGA), project 1/0373/23
Tenure and Research Trajectories	2025-07-02	Show Tenure is a cornerstone of the US academic system, yet its relationship to faculty research trajectories remains poorly understood. Conceptually, tenure systems may act as a selection mechanism, screening in high-output researchers; a dynamic incentive mechanism, encouraging high output prior to tenure but low output after tenure; and a creative search mechanism, encouraging tenured individuals to undertake high-risk work. Here, we integrate data from seven different sources to trace US tenure-line faculty and their research outputs at an unprecedented scale and scope, covering over 12,000 researchers across 15 disciplines. Our analysis reveals that faculty publication rates typically increase sharply during the tenure track and peak just before obtaining tenure. Post-tenure trends, however, vary across disciplines: in lab-based fields, such as biology and chemistry, research output typically remains high post-tenure, whereas in non-lab-based fields, such as mathematics and sociology, research output typically declines substantially post-tenure. Turning to creative search, faculty increasingly produce novel, high-risk research after securing tenure. However, this shift toward novelty and risk-taking comes with a decline in impact, with post-tenure research yielding fewer highly cited papers. Comparing outcomes across common career ages but different tenure years or comparing research trajectories in tenure-based and non-tenure-based research settings underscores that breaks in the research trajectories are sharply tied to the individual's tenure year. Overall, these findings provide a new empirical basis for understanding the tenure system, individual research trajectories, and the shape of scientific output.
AMD: Adaptive Momentum and Decoupled Contrastive Learning Framework for Robust Long-Tail Trajectory Prediction	2025-07-02	Show Accurately predicting the future trajectories of traffic agents is essential in autonomous driving. However, due to the inherent imbalance in trajectory distributions, tail data in natural datasets often represents more complex and hazardous scenarios. Existing studies typically rely solely on a base model's prediction error, without considering the diversity and uncertainty of long-tail trajectory patterns. We propose an adaptive momentum and decoupled contrastive learning framework (AMD), which integrates unsupervised and supervised contrastive learning strategies. By leveraging an improved momentum contrast learning (MoCo-DT) and decoupled contrastive learning (DCL) module, our framework enhances the model's ability to recognize rare and complex trajectories. Additionally, we design four types of trajectory random augmentation methods and introduce an online iterative clustering strategy, allowing the model to dynamically update pseudo-labels and better adapt to the distributional shifts in long-tail data. We propose three different criteria to define long-tail trajectories and conduct extensive comparative experiments on the nuScenes and ETH$/$UCY datasets. The results show that AMD not only achieves optimal performance in long-tail trajectory prediction but also demonstrates outstanding overall prediction accuracy.
Multi-Revolution Low-Thrust Trajectory Optimization With Very Sparse Mesh Pseudospectral Method	2025-07-02	Show Multi-revolution low-thrust trajectory optimization problems are important and challenging in space mission design. In this paper, an efficient, accurate, and widely applicable pseudospectral method is proposed to solve multi-revolution low-thrust trajectory optimization problems with various objective functions and perturbations. The method is based on the Sundman transformation and pseudospectral method, together with a sparse mesh that is monotonic, near-uniformly spaced, and uniformly scattered on the unit circle. Two methods are proposed to construct the mesh: a deterministic method based on rotation mapping; a stochastic method utilizing autocorrelated random sequences. Core mechanisms ensuring the correctness of the method are analyzed, including the dual roles of mesh points as both integration points in the temporal domain and sampling points in the angular domain, the slow dynamics of the system excluding the fast angle variable, and the nearly commutative vector fields generated by applying different control inputs. The method is demonstrated through a multi-revolution low-thrust orbital rendezvous problem. Results show that the proposed method achieves high accuracy with only a few seconds of computational time for challenging problems.
LANet: A Lane Boundaries-Aware Approach For Robust Trajectory Prediction	2025-07-02	Show Accurate motion forecasting is critical for safe and efficient autonomous driving, enabling vehicles to predict future trajectories and make informed decisions in complex traffic scenarios. Most of the current designs of motion prediction models are based on the major representation of lane centerlines, which limits their capability to capture critical road environments and traffic rules and constraints. In this work, we propose an enhanced motion forecasting model informed by multiple vector map elements, including lane boundaries and road edges, that facilitates a richer and more complete representation of driving environments. An effective feature fusion strategy is developed to merge information in different vector map components, where the model learns holistic information on road structures and their interactions with agents. Since encoding more information about the road environment increases memory usage and is computationally expensive, we developed an effective pruning mechanism that filters the most relevant map connections to the target agent, ensuring computational efficiency while maintaining essential spatial and semantic relationships for accurate trajectory prediction. Overcoming the limitations of lane centerline-based models, our method provides a more informative and efficient representation of the driving environment and advances the state of the art for autonomous vehicle motion forecasting. We verify our approach with extensive experiments on the Argoverse 2 motion forecasting dataset, where our method maintains competitiveness on AV2 while achieving improved performance. Index Terms-Autonomous driving, trajectory prediction, vector map elements, road topology, connection pruning, Argoverse 2.	Accep... Accepted at the 17th IEEE International Conference on Advanced Computational Intelligence (ICACI 2025)
clustra: A multi-platform k-means clustering algorithm for analysis of longitudinal trajectories in large electronic health records data	2025-07-01	Show Background and Objective: Variables collected over time, or longitudinally, such as biologic measurements in electronic health records data, are not simple to summarize with a single time-point, and thus can be more holistically conceptualized as trajectories over time. Cluster analysis with longitudinal data further allows for clinical representation of groups of subjects with similar trajectories and identification of unique characteristics, or phenotypes, that can be investigated as risk factors or disease outcomes. Some of the challenges in estimating these clustered trajectories lie in the handling of observations at inconsistent time intervals and the usability of algorithms across programming languages. Methods: We propose longitudinal trajectory clustering using a k-means algorithm with thin-plate regression splines, implemented across multiple platforms, the R package clustra and corresponding \SAS macros. The \SAS macros accommodate flexible clustering approaches, and also include visualization of the clusters, and silhouette plots for diagnostic evaluation of the appropriate cluster number. The R package, designed in parallel, has similar functionality, with additional multi-core processing and Rand-index-based diagnostics. Results: The package and macros achieve comparable results when applied to an example of simulated blood pressure measurements based on real data from Veterans Affairs Healthcare recipients who were initiated on anti-hypertensive medication. Conclusion: The R package clustra and the SAS macros integrate a K-means clustering algorithm for longitudinal trajectories that operates with large electronic health record data. The implementations provide comparable results in both platforms, satisfying the needs of investigators familiar with, or constrained by access to, one or the other platform.	15 pa... 15 pages, 11 figures, clustra package available in https://cran.r-project.org/web/packages/clustra/index.html, SAS macros available in https://github.com/MVP-CHAMPION/clustra-SAS
Flatness-based Finite-Horizon Multi-UAV Formation Trajectory Planning and Directionally Aware Collision Avoidance Tracking	2025-07-01	Show Optimal collision-free formation control of the unmanned aerial vehicle (UAV) is a challenge. The state-of-the-art optimal control approaches often rely on numerical methods sensitive to initial guesses. This paper presents an innovative collision-free finite-time formation control scheme for multiple UAVs leveraging the differential flatness of the UAV dynamics, eliminating the need for numerical methods. We formulate a finite-time optimal control problem to plan a formation trajectory for feasible initial states. This optimal control problem in formation trajectory planning involves a collective performance index to meet the formation requirements to achieve relative positions and velocity consensus. It is solved by applying Pontryagin's principle. Subsequently, a collision-constrained regulating problem is addressed to ensure collision-free tracking of the planned formation trajectory. The tracking problem incorporates a directionally aware collision avoidance strategy that prioritizes avoiding UAVs in the forward path and relative approach. It assigns lower priority to those on the sides with an oblique relative approach, disregarding UAVs behind and not in the relative approach. The high-fidelity simulation results validate the effectiveness of the proposed control scheme.	Accep... Accepted for Journal of the Franklin Institute
Adaptive Modified RISE Control for Quadrotors: Enhancing Trajectory Tracking Through Uncertainty Compensation	2025-07-01	Show This paper presents an adaptive modified Robust Inverse of Signum Error (AM-RISE) control method, which achieves reliable trajectory tracking control for a quadrotor unmanned aerial vehicle. The proposed method systematically accounts for gyroscopic effects, rotor dynamics, parametric uncertainties, and external disturbances, ensuring robust performance across varying trajectory speeds. Through novel mathematical manipulation in the error system development, the quadrotor dynamics are expressed in a control-oriented form, which explicitly incorporates the uncertainty in the gyroscopic term and control actuation term. An adaptive modified RISE law is then designed to stabilize both the position and attitude loops of the quadrotor system. A rigorous Lyapunov-based analysis is utilized to prove asymptotic trajectory tracking, where the region of convergence can be made arbitrarily large through judicious control gain selection. Moreover, the stability analysis formally addresses gyroscopic effects and actuator uncertainty. To illustrate the performance of the control law, comparative numerical simulation results are provided, which demonstrate the improved closed-loop performance achieved under varying levels of parametric uncertainty, disturbance magnitudes and trajectory speeds.	This ... This paper is under review
Generating and Customizing Robotic Arm Trajectories using Neural Networks	2025-06-30	Show We introduce a neural network approach for generating and customizing the trajectory of a robotic arm, that guarantees precision and repeatability. To highlight the potential of this novel method, we describe the design and implementation of the technique and show its application in an experimental setting of cognitive robotics. In this scenario, the NICO robot was characterized by the ability to point to specific points in space with precise linear movements, increasing the predictability of the robotic action during its interaction with humans. To achieve this goal, the neural network computes the forward kinematics of the robot arm. By integrating it with a generator of joint angles, another neural network was developed and trained on an artificial dataset created from suitable start and end poses of the robotic arm. Through the computation of angular velocities, the robot was characterized by its ability to perform the movement, and the quality of its action was evaluated in terms of shape and accuracy. Thanks to its broad applicability, our approach successfully generates precise trajectories that could be customized in their shape and adapted to different settings.	The c... The code is released at https://github.com/andylucny/nico2/tree/main/generate
SICNav-Diffusion: Safe and Interactive Crowd Navigation with Diffusion Trajectory Predictions	2025-06-30	Show To navigate crowds without collisions, robots must interact with humans by forecasting their future motion and reacting accordingly. While learning-based prediction models have shown success in generating likely human trajectory predictions, integrating these stochastic models into a robot controller presents several challenges. The controller needs to account for interactive coupling between planned robot motion and human predictions while ensuring both predictions and robot actions are safe (i.e. collision-free). To address these challenges, we present a receding horizon crowd navigation method for single-robot multi-human environments. We first propose a diffusion model to generate joint trajectory predictions for all humans in the scene. We then incorporate these multi-modal predictions into a SICNav Bilevel MPC problem that simultaneously solves for a robot plan (upper-level) and acts as a safety filter to refine the predictions for non-collision (lower-level). Combining planning and prediction refinement into one bilevel problem ensures that the robot plan and human predictions are coupled. We validate the open-loop trajectory prediction performance of our diffusion model on the commonly used ETH/UCY benchmark and evaluate the closed-loop performance of our robot navigation method in simulation and extensive real-robot experiments demonstrating safe, efficient, and reactive robot motion.	Accep... Accepted to IEEE Robotics and Automation Letters (RA-L)
Predictive Risk Analysis and Safe Trajectory Planning for Intelligent and Connected Vehicles	2025-06-30	Show The safe trajectory planning of intelligent and connected vehicles is a key component in autonomous driving technology. Modeling the environment risk information by field is a promising and effective approach for safe trajectory planning. However, existing risk assessment theories only analyze the risk by current information, ignoring future prediction. This paper proposes a predictive risk analysis and safe trajectory planning framework for intelligent and connected vehicles. This framework first predicts future trajectories of objects by a local risk-aware algorithm, following with a spatiotemporal-discretised predictive risk analysis using the prediction results. Then the safe trajectory is generated based on the predictive risk analysis. Finally, simulation and vehicle experiments confirm the efficacy and real-time practicability of our approach.
Intrinsic Dimensionality of Fermi-Pasta-Ulam-Tsingou High-Dimensional Trajectories Through Manifold Learning: A Linear Approach	2025-06-30	Show A data-driven approach based on unsupervised machine learning is proposed to infer the intrinsic dimension $m^{\ast}$ of the high-dimensional trajectories of the Fermi-Pasta-Ulam-Tsingou (FPUT) model. Principal component analysis (PCA) is applied to trajectory data consisting of $n_s = 4,000,000$ datapoints, of the FPUT $\beta$ model with $N = 32$ coupled oscillators, revealing a critical relationship between $m^{\ast}$ and the model's nonlinear strength. By estimating the intrinsic dimension $m^{\ast}$ using multiple methods (participation ratio, Kaiser rule, and the Kneedle algorithm), it is found that $m^{\ast}$ increases with the model nonlinearity. Interestingly, in the weakly nonlinear regime, for trajectories initialized by exciting the first mode, the participation ratio estimates $m^{\ast} = 2, 3$, strongly suggesting that quasi-periodic motion on a low-dimensional Riemannian manifold underlies the characteristic energy recurrences observed in the FPUT model.	15 pages, 15 figures
Consistency Trajectory Matching for One-Step Generative Super-Resolution	2025-06-30	Show Current diffusion-based super-resolution (SR) approaches achieve commendable performance at the cost of high inference overhead. Therefore, distillation techniques are utilized to accelerate the multi-step teacher model into one-step student model. Nevertheless, these methods significantly raise training costs and constrain the performance of the student model by the teacher model. To overcome these tough challenges, we propose Consistency Trajectory Matching for Super-Resolution (CTMSR), a distillation-free strategy that is able to generate photo-realistic SR results in one step. Concretely, we first formulate a Probability Flow Ordinary Differential Equation (PF-ODE) trajectory to establish a deterministic mapping from low-resolution (LR) images with noise to high-resolution (HR) images. Then we apply the Consistency Training (CT) strategy to directly learn the mapping in one step, eliminating the necessity of pre-trained diffusion model. To further enhance the performance and better leverage the ground-truth during the training process, we aim to align the distribution of SR results more closely with that of the natural images. To this end, we propose to minimize the discrepancy between their respective PF-ODE trajectories from the LR image distribution by our meticulously designed Distribution Trajectory Matching (DTM) loss, resulting in improved realism of our recovered HR images. Comprehensive experimental results demonstrate that the proposed methods can attain comparable or even superior capabilities on both synthetic and real datasets while maintaining minimal inference latency.
Joint Trajectory and Resource Optimization for HAPs-SAR Systems with Energy-Aware Constraints	2025-06-29	Show This paper investigates the joint optimization of trajectory planning and resource allocation for a high-altitude platform stations synthetic aperture radar (HAPs-SAR) system. To support real-time sensing and conserve the limited energy budget of the HAPs, the proposed framework assumes that the acquired radar data are transmitted in real time to a ground base station for SAR image reconstruction. A dynamic trajectory model is developed, and the power consumption associated with radar sensing, data transmission, and circular flight is comprehensively analyzed. In addition, solar energy harvesting is considered to enhance system sustainability. An energy-aware mixed-integer nonlinear programming (MINLP) problem is formulated to maximize radar beam coverage while satisfying operational constraints. To solve this challenging problem, a sub-optimal successive convex approximation (SCA)-based framework is proposed, incorporating iterative optimization and finite search. Simulation results validate the convergence of the proposed algorithm and demonstrate its effectiveness in balancing SAR performance, communication reliability, and energy efficiency. A final SAR imaging simulation on a 9-target lattice scenario further confirms the practical feasibility of the proposed solution.
Mode Collapse Happens: Evaluating Critical Interactions in Joint Trajectory Prediction Models	2025-06-29	Show Autonomous Vehicle decisions rely on multimodal prediction models that account for multiple route options and the inherent uncertainty in human behavior. However, models can suffer from mode collapse, where only the most likely mode is predicted, posing significant safety risks. While existing methods employ various strategies to generate diverse predictions, they often overlook the diversity in interaction modes among agents. Additionally, traditional metrics for evaluating prediction models are dataset-dependent and do not evaluate inter-agent interactions quantitatively. To our knowledge, none of the existing metrics explicitly evaluates mode collapse. In this paper, we propose a novel evaluation framework that assesses mode collapse in joint trajectory predictions, focusing on safety-critical interactions. We introduce metrics for mode collapse, mode correctness, and coverage, emphasizing the sequential dimension of predictions. By testing four multi-agent trajectory prediction models, we demonstrate that mode collapse indeed happens. When looking at the sequential dimension, although prediction accuracy improves closer to interaction events, there are still cases where the models are unable to predict the correct interaction mode, even just before the interaction mode becomes inevitable. We hope that our framework can help researchers gain new insights and advance the development of more consistent and accurate prediction models, thus enhancing the safety of autonomous driving systems.	12 pa... 12 pages, 8 figures, submitted to a journal
Interpretable Interaction Modeling for Trajectory Prediction via Agent Selection and Physical Coefficient	2025-06-28	Show A thorough understanding of the interaction between the target agent and surrounding agents is a prerequisite for accurate trajectory prediction. Although many methods have been explored, they assign correlation coefficients to surrounding agents in a purely learning-based manner. In this study, we present ASPILin, which manually selects interacting agents and replaces the attention scores in Transformer with a newly computed physical correlation coefficient, enhancing the interpretability of interaction modeling. Surprisingly, these simple modifications can significantly improve prediction performance and substantially reduce computational costs. We intentionally simplified our model in other aspects, such as map encoding. Remarkably, experiments conducted on the INTERACTION, highD, and CitySim datasets demonstrate that our method is efficient and straightforward, outperforming other state-of-the-art methods.	Accep... Accepted by International Conference on Intelligent Robots and Systems (IROS 2025)
Aircraft Trajectory Dataset Augmentation in Latent Space	2025-06-28	Show Aircraft trajectory modeling plays a crucial role in Air Traffic Management (ATM) and is important for various downstream tasks, including conflict detection and landing time prediction. Dataset augmentation through the addition of synthetically generated trajectory data is necessary to develop a more robust aircraft trajectory model and ensure that the trajectory dataset is sufficient and balanced. In this work, we propose a novel framework called ATRADA for aircraft trajectory dataset augmentation. In the proposed framework, a Transformer encoder learns the underlying patterns in the original trajectory dataset and converts each data point into a context vector in the learned latent space. The converted dataset in the latent space is projected into reduced dimensions using principal component analysis (PCA), and a Gaussian mixture model (GMM) is applied to fit the probability distribution of the data points in the reduced-dimensional space. Finally, new samples are drawn from the fitted GMM, the dimension of the samples is reverted to the original dimension, and they are decoded with a Multi-Layer Perceptron (MLP). Several experiments demonstrate that the framework effectively generates new, high-quality synthetic aircraft trajectory data, which were compared to the results of several baselines.
Kill Two Birds with One Stone! Trajectory enabled Unified Online Detection of Adversarial Examples and Backdoor Attacks	2025-06-28	Show The proposed UniGuard is the first unified online detection framework capable of simultaneously addressing adversarial examples and backdoor attacks. UniGuard builds upon two key insights: first, both AE and backdoor attacks have to compromise the inference phase, making it possible to tackle them simultaneously during run-time via online detection. Second, an adversarial input, whether a perturbed sample in AE attacks or a trigger-carrying sample in backdoor attacks, exhibits distinctive trajectory signatures from a benign sample as it propagates through the layers of a DL model in forward inference. The propagation trajectory of the adversarial sample must deviate from that of its benign counterpart; otherwise, the adversarial objective cannot be fulfilled. Detecting these trajectory signatures is inherently challenging due to their subtlety; UniGuard overcomes this by treating the propagation trajectory as a time-series signal, leveraging LSTM and spectrum transformation to amplify differences between adversarial and benign trajectories that are subtle in the time domain. UniGuard exceptional efficiency and effectiveness have been extensively validated across various modalities (image, text, and audio) and tasks (classification and regression), ranging from diverse model architectures against a wide range of AE attacks and backdoor attacks, including challenging partial backdoors and dynamic triggers. When compared to SOTA methods, including ContraNet (NDSS 22) specific for AE detection and TED (IEEE SP 24) specific for backdoor detection, UniGuard consistently demonstrates superior performance, even when matched against each method's strengths in addressing their respective threats-each SOTA fails to parts of attack strategies while UniGuard succeeds for all.
Economic Model Predictive Control with a Non-Fixed Reference Trajectory for Optimal Microgrid Dispatch	2025-06-27	Show Economic Model Predictive Control (EMPC), instead of stabilizing a reference trajectory/state in the objective function like a Tracking MPC, optimizes the economic performance over the prediction horizon, making it attractive for economical microgrid (MG) dispatch. However, the demand charge component in the monthly electricity cost, make it difficult to be encapsulated in additive stage costs, and can make solutions violate the principle of optimality if naively introduced in the objective function. Moreover, previous EMPC based works mostly rely on a-priori knowledge of an optimal economic steady state or optimal periodic trajectory for performance guarantees, which are not useful or possibly don't exist respectively, for real-time economical MG dispatch where load/generation forecasts are known only 24-48 h in advance. This paper, first, proposes an EMPC formulation for a generic deterministic discrete non-linear time varying system with hard state and input constraints, without any a-priori requirements of an optimal economic steady state or optimal periodic trajectory. It is proved that under mild assumptions on terminal cost and region, the asymptotic average economic cost of the proposed method is no worse than the asymptotic average economic cost of any other non-fixed arbitrary reference trajectory which is known only until the current time-step. The EMPC framework is then leveraged for optimal MG dispatch by showing that the problem can be reformulated to satisfy the assumptions required for the asymptotic performance guarantee. Realistic simulations at the Port of San Diego MG demonstrated that the proposed method can also reduce monthly electricity costs in closed-loop with respect to reference trajectories generated by directly optimizing the electricity cost function over the prediction horizon or by tracking an ideal grid import curve in a majority of the cases.	18 pa... 18 pages, 4 tables, Manuscript under review
Pedestrian Intention and Trajectory Prediction in Unstructured Traffic Using IDD-PeD	2025-06-27	Show With the rapid advancements in autonomous driving, accurately predicting pedestrian behavior has become essential for ensuring safety in complex and unpredictable traffic conditions. The growing interest in this challenge highlights the need for comprehensive datasets that capture unstructured environments, enabling the development of more robust prediction models to enhance pedestrian safety and vehicle navigation. In this paper, we introduce an Indian driving pedestrian dataset designed to address the complexities of modeling pedestrian behavior in unstructured environments, such as illumination changes, occlusion of pedestrians, unsignalized scene types and vehicle-pedestrian interactions. The dataset provides high-level and detailed low-level comprehensive annotations focused on pedestrians requiring the ego-vehicle's attention. Evaluation of the state-of-the-art intention prediction methods on our dataset shows a significant performance drop of up to $\mathbf{15%}$, while trajectory prediction methods underperform with an increase of up to $\mathbf{1208}$ MSE, defeating standard pedestrian datasets. Additionally, we present exhaustive quantitative and qualitative analysis of intention and trajectory baselines. We believe that our dataset will open new challenges for the pedestrian behavior research community to build robust models. Project Page: https://cvit.iiit.ac.in/research/projects/cvit-projects/iddped
TrajFlow: Learning Distributions over Trajectories for Human Behavior Prediction	2025-06-27	Show Predicting the future behavior of human road users is an important aspect for the development of risk-aware autonomous vehicles. While many models have been developed towards this end, effectively capturing and predicting the variability inherent to human behavior still remains an open challenge. This paper proposes TrajFlow - a new approach for probabilistic trajectory prediction based on Normalizing Flows. We reformulate the problem of capturing distributions over trajectories into capturing distributions over abstracted trajectory features using an autoencoder, simplifying the learning task of the Normalizing Flows. TrajFlow outperforms state-of-the-art behavior prediction models in capturing full trajectory distributions in two synthetic benchmarks with known true distributions, and is competitive on the naturalistic datasets ETH/UCY, rounD, and nuScenes. Our results demonstrate the effectiveness of TrajFlow in probabilistic prediction of human behavior.
Universal Retrieval for Multimodal Trajectory Modeling	2025-06-27	Show Trajectory data, capturing human actions and environmental states across various modalities, holds significant potential for enhancing AI agent capabilities, particularly in GUI environments. However, how to model the representation of trajectory-level data presents a significant challenge that has not been systematically addressed amid explosive trajectory data growth. In this work, we introduce Multimodal Trajectory Retrieval, bridging the gap between universal retrieval and agent-centric trajectory modeling. We construct the Unified Agent Trajectory Dataset (UATD) from annotated demonstrations and states across diverse real-world scenarios. Based on this, we present GAE-Bench, a benchmark containing a large number of trajectory-based retrieval pairs. In addition, we propose GAE-Retriever, a multimodal retrieval framework that adopts vision-language models and incorporates optimized contrastive learning through a token selection and the GradCache mechanism. Comprehensive evaluations across multiple datasets show that GAE-Retriever consistently outperforms strong baselines in retrieval recall, highlighting its effectiveness in advancing multimodal trajectory retrieval.	18 pa... 18 pages, 3 figures, accepted by Workshop on Computer-use Agents @ ICML 2025
OS-Genesis: Automating GUI Agent Trajectory Construction via Reverse Task Synthesis	2025-06-27	Show Graphical User Interface (GUI) agents powered by Vision-Language Models (VLMs) have demonstrated human-like computer control capability. Despite their utility in advancing digital automation, a critical bottleneck persists: collecting high-quality trajectory data for training. Common practices for collecting such data rely on human supervision or synthetic data generation through executing pre-defined tasks, which are either resource-intensive or unable to guarantee data quality. Moreover, these methods suffer from limited data diversity and significant gaps between synthetic data and real-world environments. To address these challenges, we propose OS-Genesis, a novel GUI data synthesis pipeline that reverses the conventional trajectory collection process. Instead of relying on pre-defined tasks, OS-Genesis enables agents first to perceive environments and perform step-wise interactions, then retrospectively derive high-quality tasks to enable trajectory-level exploration. A trajectory reward model is then employed to ensure the quality of the generated trajectories. We demonstrate that training GUI agents with OS-Genesis significantly improves their performance on highly challenging online benchmarks. In-depth analysis further validates OS-Genesis's efficiency and its superior data quality and diversity compared to existing synthesis methods. Our codes, data, and checkpoints are available at https://qiushisun.github.io/OS-Genesis-Home/.	ACL 2... ACL 2025 Camera Ready
TROFI: Trajectory-Ranked Offline Inverse Reinforcement Learning	2025-06-27	Show In offline reinforcement learning, agents are trained using only a fixed set of stored transitions derived from a source policy. However, this requires that the dataset be labeled by a reward function. In applied settings such as video game development, the availability of the reward function is not always guaranteed. This paper proposes Trajectory-Ranked OFfline Inverse reinforcement learning (TROFI), a novel approach to effectively learn a policy offline without a pre-defined reward function. TROFI first learns a reward function from human preferences, which it then uses to label the original dataset making it usable for training the policy. In contrast to other approaches, our method does not require optimal trajectories. Through experiments on the D4RL benchmark we demonstrate that TROFI consistently outperforms baselines and performs comparably to using the ground truth reward to learn policies. Additionally, we validate the efficacy of our method in a 3D game environment. Our studies of the reward model highlight the importance of the reward function in this setting: we show that to ensure the alignment of a value function to the actual future discounted reward, it is fundamental to have a well-engineered and easy-to-learn reward function.	Publi... Published at Reinforcement Learning and Video Games Workshop at RLC 2025
Active Disturbance Rejection Control for Trajectory Tracking of a Seagoing USV: Design, Simulation, and Field Experiments	2025-06-26	Show Unmanned Surface Vessels (USVs) face significant control challenges due to uncertain environmental disturbances like waves and currents. This paper proposes a trajectory tracking controller based on Active Disturbance Rejection Control (ADRC) implemented on the DUS V2500. A custom simulation incorporating realistic waves and current disturbances is developed to validate the controller's performance, supported by further validation through field tests in the harbour of Scheveningen, the Netherlands, and at sea. Simulation results demonstrate that ADRC significantly reduces cross-track error across all tested conditions compared to a baseline PID controller but increases control effort and energy consumption. Field trials confirm these findings while revealing a further increase in energy consumption during sea trials compared to the baseline.	Accep... Accepted for presentation at IROS 2025. Submitted version
GoIRL: Graph-Oriented Inverse Reinforcement Learning for Multimodal Trajectory Prediction	2025-06-26	Show Trajectory prediction for surrounding agents is a challenging task in autonomous driving due to its inherent uncertainty and underlying multimodality. Unlike prevailing data-driven methods that primarily rely on supervised learning, in this paper, we introduce a novel Graph-oriented Inverse Reinforcement Learning (GoIRL) framework, which is an IRL-based predictor equipped with vectorized context representations. We develop a feature adaptor to effectively aggregate lane-graph features into grid space, enabling seamless integration with the maximum entropy IRL paradigm to infer the reward distribution and obtain the policy that can be sampled to induce multiple plausible plans. Furthermore, conditioned on the sampled plans, we implement a hierarchical parameterized trajectory generator with a refinement module to enhance prediction accuracy and a probability fusion strategy to boost prediction confidence. Extensive experimental results showcase our approach not only achieves state-of-the-art performance on the large-scale Argoverse & nuScenes motion forecasting benchmarks but also exhibits superior generalization abilities compared to existing supervised models.	Accep... Accepted by ICML 2025
IMPACT: Behavioral Intention-aware Multimodal Trajectory Prediction with Adaptive Context Trimming	2025-06-26	Show While most prior research has focused on improving the precision of multimodal trajectory predictions, the explicit modeling of multimodal behavioral intentions (e.g., yielding, overtaking) remains relatively underexplored. This paper proposes a unified framework that jointly predicts both behavioral intentions and trajectories to enhance prediction accuracy, interpretability, and efficiency. Specifically, we employ a shared context encoder for both intention and trajectory predictions, thereby reducing structural redundancy and information loss. Moreover, we address the lack of ground-truth behavioral intention labels in mainstream datasets (Waymo, Argoverse) by auto-labeling these datasets, thus advancing the community's efforts in this direction. We further introduce a vectorized occupancy prediction module that infers the probability of each map polyline being occupied by the target vehicle's future trajectory. By leveraging these intention and occupancy prediction priors, our method conducts dynamic, modality-dependent pruning of irrelevant agents and map polylines in the decoding stage, effectively reducing computational overhead and mitigating noise from non-critical elements. Our approach ranks first among LiDAR-free methods on the Waymo Motion Dataset and achieves first place on the Waymo Interactive Prediction Dataset. Remarkably, even without model ensembling, our single-model framework improves the soft mean average precision (softmAP) by 10 percent compared to the second-best method in the Waymo Interactive Prediction Leaderboard. Furthermore, the proposed framework has been successfully deployed on real vehicles, demonstrating its practical effectiveness in real-world applications.	under review
Advanced computer vision for extracting georeferenced vehicle trajectories from drone imagery	2025-06-25	Show This paper presents a framework for extracting georeferenced vehicle trajectories from high-altitude drone imagery, addressing key challenges in urban traffic monitoring and the limitations of traditional ground-based systems. Our approach integrates several novel contributions, including a tailored object detector optimized for high-altitude bird's-eye view perspectives, a unique track stabilization method that uses detected vehicle bounding boxes as exclusion masks during image registration, and an orthophoto and master frame-based georeferencing strategy that enhances consistent alignment across multiple drone viewpoints. Additionally, our framework features robust vehicle dimension estimation and detailed road segmentation, enabling comprehensive traffic analysis. Conducted in the Songdo International Business District, South Korea, the study utilized a multi-drone experiment covering 20 intersections, capturing approximately 12TB of 4K video data over four days. The framework produced two high-quality datasets: the Songdo Traffic dataset, comprising approximately 700,000 unique vehicle trajectories, and the Songdo Vision dataset, containing over 5,000 human-annotated images with about 300,000 vehicle instances in four classes. Comparisons with high-precision sensor data from an instrumented probe vehicle highlight the accuracy and consistency of our extraction pipeline in dense urban environments. The public release of Songdo Traffic and Songdo Vision, and the complete source code for the extraction pipeline, establishes new benchmarks in data quality, reproducibility, and scalability in traffic research. Results demonstrate the potential of integrating drone technology with advanced computer vision for precise and cost-effective urban traffic monitoring, providing valuable resources for developing intelligent transportation systems and enhancing traffic management strategies.
Towards Interpretable and Efficient Feature Selection in Trajectory Datasets: A Taxonomic Approach	2025-06-25	Show Trajectory analysis is not only about obtaining movement data, but it is also of paramount importance in understanding the pattern in which an object moves through space and time, as well as in predicting its next move. Due to the significant interest in the area, data collection has improved substantially, resulting in a large number of features becoming available for training and predicting models. However, this introduces a high-dimensionality-induced feature explosion problem, which reduces the efficiency and interpretability of the data, thereby reducing the accuracy of machine learning models. To overcome this issue, feature selection has become one of the most prevalent tools. Thus, the objective of this paper was to introduce a taxonomy-based feature selection method that categorizes features based on their internal structure. This approach classifies the data into geometric and kinematic features, further categorizing them into curvature, indentation, speed, and acceleration. The comparative analysis indicated that a taxonomy-based approach consistently achieved comparable or superior predictive performance. Furthermore, due to the taxonomic grouping, which reduces combinatorial space, the time taken to select features was drastically reduced. The taxonomy was also used to gain insights into what feature sets each dataset was more sensitive to. Overall, this study provides robust evidence that a taxonomy-based feature selection method can add a layer of interpretability, reduce dimensionality and computational complexity, and contribute to high-level decision-making. It serves as a step toward providing a methodological framework for researchers and practitioners dealing with trajectory datasets and contributing to the broader field of explainable artificial intelligence.
RA-NeRF: Robust Neural Radiance Field Reconstruction with Accurate Camera Pose Estimation under Complex Trajectories	2025-06-24	Show Neural Radiance Fields (NeRF) and 3D Gaussian Splatting (3DGS) have emerged as powerful tools for 3D reconstruction and SLAM tasks. However, their performance depends heavily on accurate camera pose priors. Existing approaches attempt to address this issue by introducing external constraints but fall short of achieving satisfactory accuracy, particularly when camera trajectories are complex. In this paper, we propose a novel method, RA-NeRF, capable of predicting highly accurate camera poses even with complex camera trajectories. Following the incremental pipeline, RA-NeRF reconstructs the scene using NeRF with photometric consistency and incorporates flow-driven pose regulation to enhance robustness during initialization and localization. Additionally, RA-NeRF employs an implicit pose filter to capture the camera movement pattern and eliminate the noise for pose estimation. To validate our method, we conduct extensive experiments on the Tanks&Temple dataset for standard evaluation, as well as the NeRFBuster dataset, which presents challenging camera pose trajectories. On both datasets, RA-NeRF achieves state-of-the-art results in both camera pose estimation and visual quality, demonstrating its effectiveness and robustness in scene reconstruction under complex pose trajectories.	IROS 2025
FusionForce: End-to-end Differentiable Neural-Symbolic Layer for Trajectory Prediction	2025-06-24	Show We propose end-to-end differentiable model that predicts robot trajectories on rough offroad terrain from camera images and/or lidar point clouds. The model integrates a learnable component that predicts robot-terrain interaction forces with a neural-symbolic layer that enforces the laws of classical mechanics and consequently improves generalization on out-of-distribution data. The neural-symbolic layer includes a differentiable physics engine that computes the robot's trajectory by querying these forces at the points of contact with the terrain. As the proposed architecture comprises substantial geometrical and physics priors, the resulting model can also be seen as a learnable physics engine conditioned on real sensor data that delivers $10^4$ trajectories per second. We argue and empirically demonstrate that this architecture reduces the sim-to-real gap and mitigates out-of-distribution sensitivity. The differentiability, in conjunction with the rapid simulation speed, makes the model well-suited for various applications including model predictive control, trajectory shooting, supervised and reinforcement learning, or SLAM.	Code:... Code: https://github.com/ctu-vras/fusionforce
Pseudo-Kinematic Trajectory Control and Planning of Tracked Vehicles	2025-06-24	Show Tracked vehicles distribute their weight continuously over a large surface area (the tracks). This distinctive feature makes them the preferred choice for vehicles required to traverse soft and uneven terrain. From a robotics perspective, however, this flexibility comes at a cost: the complexity of modelling the system and the resulting difficulty in designing theoretically sound navigation solutions. In this paper, we aim to bridge this gap by proposing a framework for the navigation of tracked vehicles, built upon three key pillars. The first pillar comprises two models: a simulation model and a control-oriented model. The simulation model captures the intricate terramechanics dynamics arising from soil-track interaction and is employed to develop faithful digital twins of the system across a wide range of operating conditions. The control-oriented model is pseudo-kinematic and mathematically tractable, enabling the design of efficient and theoretically robust control schemes. The second pillar is a Lyapunov-based feedback trajectory controller that provides certifiable tracking guarantees. The third pillar is a portfolio of motion planning solutions, each offering different complexity-accuracy trade-offs. The various components of the proposed approach are validated through an extensive set of simulation and experimental data.
Path Learning with Trajectory Advantage Regression	2025-06-24	Show In this paper, we propose trajectory advantage regression, a method of offline path learning and path attribution based on reinforcement learning. The proposed method can be used to solve path optimization problems while algorithmically only solving a regression problem.
Trajectory Prediction in Dynamic Object Tracking: A Critical Study	2025-06-24	Show This study provides a detailed analysis of current advancements in dynamic object tracking (DOT) and trajectory prediction (TP) methodologies, including their applications and challenges. It covers various approaches, such as feature-based, segmentation-based, estimation-based, and learning-based methods, evaluating their effectiveness, deployment, and limitations in real-world scenarios. The study highlights the significant impact of these technologies in automotive and autonomous vehicles, surveillance and security, healthcare, and industrial automation, contributing to safety and efficiency. Despite the progress, challenges such as improved generalization, computational efficiency, reduced data dependency, and ethical considerations still exist. The study suggests future research directions to address these challenges, emphasizing the importance of multimodal data integration, semantic information fusion, and developing context-aware systems, along with ethical and privacy-preserving frameworks.
Reinforcement learning for efficient and robust multi-setpoint and multi-trajectory tracking in bioprocesses	2025-06-24	Show Efficient and robust bioprocess control is essential for maximizing performance and adaptability in advanced biotechnological systems. In this work, we present a reinforcement-learning framework for multi-setpoint and multi-trajectory tracking. Tracking multiple setpoints and time-varying trajectories in reinforcement learning is challenging due to the complexity of balancing multiple objectives, a difficulty further exacerbated by system uncertainties such as uncertain initial conditions and stochastic dynamics. This challenge is relevant, e.g., in bioprocesses involving microbial consortia, where precise control over population compositions is required. We introduce a novel return function based on multiplicative reciprocal saturation functions, which explicitly couples reward gains to the simultaneous satisfaction of multiple references. Through a case study involving light-mediated cybergenetic growth control in microbial consortia, we demonstrate via computational experiments that our approach achieves faster convergence, improved stability, and superior control compliance compared to conventional quadratic-cost-based return functions. Moreover, our method enables tuning of the saturation function's parameters, shaping the learning process and policy updates. By incorporating system uncertainties, our framework also demonstrates robustness, a key requirement in industrial bioprocessing. Overall, this work advances reinforcement-learning-based control strategies in bioprocess engineering, with implications in the broader field of process and systems engineering.
Augmenting Multi-Agent Communication with State Delta Trajectory	2025-06-24	Show Multi-agent techniques such as role playing or multi-turn debates have been shown to be effective in improving the performance of large language models (LLMs) in downstream tasks. Despite their differences in workflows, existing LLM-based multi-agent systems mostly use natural language for agent communication. While this is appealing for its simplicity and interpretability, it also introduces inevitable information loss as one model must down sample its continuous state vectors to concrete tokens before transferring them to the other model. Such losses are particularly significant when the information to transfer is not simple facts, but reasoning logics or abstractive thoughts. To tackle this problem, we propose a new communication protocol that transfers both natural language tokens and token-wise state transition trajectory from one agent to another. Particularly, compared to the actual state value, we find that the sequence of state changes in LLMs after generating each token can better reflect the information hidden behind the inference process, so we propose a State Delta Encoding (SDE) method to represent state transition trajectories. The experimental results show that multi-agent systems with SDE achieve SOTA performance compared to other communication protocols, particularly in tasks that involve complex reasoning. This shows the potential of communication augmentation for LLM-based multi-agent systems.	22 pages, 5 figures
Employing Laban Shape for Generating Emotionally and Functionally Expressive Trajectories in Robotic Manipulators	2025-06-23	Show Successful human-robot collaboration depends on cohesive communication and a precise understanding of the robot's abilities, goals, and constraints. While robotic manipulators offer high precision, versatility, and productivity, they exhibit expressionless and monotonous motions that conceal the robot's intention, resulting in a lack of efficiency and transparency with humans. In this work, we use Laban notation, a dance annotation language, to enable robotic manipulators to generate trajectories with functional expressivity, where the robot uses nonverbal cues to communicate its abilities and the likelihood of succeeding at its task. We achieve this by introducing two novel variants of Hesitant expressive motion (Spoke-Like and Arc-Like). We also enhance the emotional expressivity of four existing emotive trajectories (Happy, Sad, Shy, and Angry) by augmenting Laban Effort usage with Laban Shape. The functionally expressive motions are validated via a human-subjects study, where participants equate both variants of Hesitant motion with reduced robot competency. The enhanced emotive trajectories are shown to be viewed as distinct emotions using the Valence-Arousal-Dominance (VAD) spectrum, corroborating the usage of Laban Shape.	Accep... Accepted for presentation at the 2025 IEEE RO-MAN Conference
ReasonFlux-PRM: Trajectory-Aware PRMs for Long Chain-of-Thought Reasoning in LLMs	2025-06-23	Show Process Reward Models (PRMs) have recently emerged as a powerful framework for supervising intermediate reasoning steps in large language models (LLMs). Previous PRMs are primarily trained on model final output responses and struggle to evaluate intermediate thinking trajectories robustly, especially in the emerging setting of trajectory-response outputs generated by frontier reasoning models like Deepseek-R1. In this work, we introduce ReasonFlux-PRM, a novel trajectory-aware PRM explicitly designed to evaluate the trajectory-response type of reasoning traces. ReasonFlux-PRM incorporates both step-level and trajectory-level supervision, enabling fine-grained reward assignment aligned with structured chain-of-thought data. We adapt ReasonFlux-PRM to support reward supervision under both offline and online settings, including (i) selecting high-quality model distillation data for downstream supervised fine-tuning of smaller models, (ii) providing dense process-level rewards for policy optimization during reinforcement learning, and (iii) enabling reward-guided Best-of-N test-time scaling. Empirical results on challenging downstream benchmarks such as AIME, MATH500, and GPQA-Diamond demonstrate that ReasonFlux-PRM-7B selects higher quality data than strong PRMs (e.g., Qwen2.5-Math-PRM-72B) and human-curated baselines. Furthermore, our derived ReasonFlux-PRM-7B yields consistent performance improvements, achieving average gains of 12.1% in supervised fine-tuning, 4.5% in reinforcement learning, and 6.3% in test-time scaling. We also release our efficient ReasonFlux-PRM-1.5B for resource-constrained applications and edge deployment. Projects: https://github.com/Gen-Verse/ReasonFlux	Codes... Codes and Models: https://github.com/Gen-Verse/ReasonFlux
Understanding Software Engineering Agents: A Study of Thought-Action-Result Trajectories	2025-06-23	Show Large Language Model (LLM)-based agents are increasingly employed to automate complex software engineering tasks such as program repair and issue resolution. These agents operate by autonomously generating natural language thoughts, invoking external tools, and iteratively refining their solutions. Despite their widespread adoption, the internal decision-making processes of these agents remain largely unexplored, limiting our understanding of their operational dynamics and failure modes. In this paper, we present a large-scale empirical study of the thought-action-result trajectories of three state-of-the-art LLM-based agents: \textsc{RepairAgent}, \textsc{AutoCodeRover}, and \textsc{OpenHands}. We unify their interaction logs into a common format, capturing 120 trajectories and 2822 LLM interactions focused on program repair and issue resolution. Our study combines quantitative analyses of structural properties, action patterns, and token usage with qualitative assessments of reasoning coherence and feedback integration. We identify key trajectory characteristics such as iteration counts and token consumption, recurring action sequences, and the semantic coherence linking thoughts, actions, and their results. Our findings reveal behavioral motifs and anti-patterns that distinguish successful from failed executions, providing actionable insights for improving agent design, including prompting strategies, failure diagnosis, and anti-pattern detection. We release our dataset and annotation framework to support further research on transparent and robust autonomous software engineering agents.
Selective Social-Interaction via Individual Importance for Fast Human Trajectory Prediction	2025-06-23	Show This paper presents an architecture for selecting important neighboring people to predict the primary person's trajectory. To achieve effective neighboring people selection, we propose a people selection module called the Importance Estimator which outputs the importance of each neighboring person for predicting the primary person's future trajectory. To prevent gradients from being blocked by non-differentiable operations when sampling surrounding people based on their importance, we employ the Gumbel Softmax for training. Experiments conducted on the JRDB dataset show that our method speeds up the process with competitive prediction accuracy.	MIRU 2025
Area between trajectories: Insights into optimal group selection and trajectory heterogeneity in group-based trajectory modeling	2025-06-22	Show Group-based trajectory modeling (GBTM) is commonly used to identify longitudinal patterns in health outcomes among older adults, with determining the optimal number of groups being a crucial step. While statistically grounded criteria are primarily relied upon, clinical relevance is gradually emphasized in medicine to ensure that the identified trajectory heterogeneity appropriately reflects changes in a disease or symptom over time. However, such considerations are often judged through visual comparisons, without concrete approaches for their application. To address this, the Area Between Trajectories (ABTs) was introduced as insights for quantifying trajectory group differences. Using a simulated sleep quality dataset, GBTM was applied to build and compare models. Subsequently, ABTs was demonstrated to show how it works, while also highlighting its limitations and potential applications.	15 pa... 15 pages, 4 figures, 1 table
DriveSuprim: Towards Precise Trajectory Selection for End-to-End Planning	2025-06-22	Show In complex driving environments, autonomous vehicles must navigate safely. Relying on a single predicted path, as in regression-based approaches, usually does not explicitly assess the safety of the predicted trajectory. Selection-based methods address this by generating and scoring multiple trajectory candidates and predicting the safety score for each, but face optimization challenges in precisely selecting the best option from thousands of possibilities and distinguishing subtle but safety-critical differences, especially in rare or underrepresented scenarios. We propose DriveSuprim to overcome these challenges and advance the selection-based paradigm through a coarse-to-fine paradigm for progressive candidate filtering, a rotation-based augmentation method to improve robustness in out-of-distribution scenarios, and a self-distillation framework to stabilize training. DriveSuprim achieves state-of-the-art performance, reaching 93.5% PDMS in NAVSIM v1 and 87.1% EPDMS in NAVSIM v2 without extra data, demonstrating superior safetycritical capabilities, including collision avoidance and compliance with rules, while maintaining high trajectory quality in various driving scenarios.	15 pages, 6 figures
Leveling the Playing Field: Carefully Comparing Classical and Learned Controllers for Quadrotor Trajectory Tracking	2025-06-21	Show Learning-based control approaches like reinforcement learning (RL) have recently produced a slew of impressive results for tasks like quadrotor trajectory tracking and drone racing. Naturally, it is common to demonstrate the advantages of these new controllers against established methods like analytical controllers. We observe, however, that reliably comparing the performance of such very different classes of controllers is more complicated than might appear at first sight. As a case study, we take up the problem of agile tracking of an end-effector for a quadrotor with a fixed arm. We develop a set of best practices for synthesizing the best-in-class RL and geometric controllers (GC) for benchmarking. In the process, we resolve widespread RL-favoring biases in prior studies that provide asymmetric access to: (1) the task definition, in the form of an objective function, (2) representative datasets, for parameter optimization, and (3) feedforward information, describing the desired future trajectory. The resulting findings are the following: our improvements to the experimental protocol for comparing learned and classical controllers are critical, and each of the above asymmetries can yield misleading conclusions. Prior works have claimed that RL outperforms GC, but we find the gaps between the two controller classes are much smaller than previously published when accounting for symmetric comparisons. Geometric control achieves lower steady-state error than RL, while RL has better transient performance, resulting in GC performing better in relatively slow or less agile tasks, but RL performing better when greater agility is required. Finally, we open-source implementations of geometric and RL controllers for these aerial vehicles, implementing best practices for future development. Website and code is available at https://pratikkunapuli.github.io/rl-vs-gc/	Accep... Accepted for publication to RSS 2025. 10 pages, 5 figures. Project website: https://pratikkunapuli.github.io/rl-vs-gc/
Trajectory Prediction for Autonomous Driving: Progress, Limitations, and Future Directions	2025-06-21	Show As the potential for autonomous vehicles to be integrated on a large scale into modern traffic systems continues to grow, ensuring safe navigation in dynamic environments is crucial for smooth integration. To guarantee safety and prevent collisions, autonomous vehicles must be capable of accurately predicting the trajectories of surrounding traffic agents. Over the past decade, significant efforts from both academia and industry have been dedicated to designing solutions for precise trajectory forecasting. These efforts have produced a diverse range of approaches, raising questions about the differences between these methods and whether trajectory prediction challenges have been fully addressed. This paper reviews a substantial portion of recent trajectory prediction methods proposing a taxonomy to classify existing solutions. A general overview of the prediction pipeline is also provided, covering input and output modalities, modeling features, and prediction paradigms existing in the literature. In addition, the paper discusses active research areas within trajectory prediction, addresses the posed research questions, and highlights the remaining research gaps and challenges.
Physics-informed mixture of experts network for interpretable battery degradation trajectory computation amid second-life complexities	2025-06-21	Show Retired electric vehicle batteries offer immense potential to support low-carbon energy systems, but uncertainties in their degradation behavior and data inaccessibilities under second-life use pose major barriers to safe and scalable deployment. This work proposes a Physics-Informed Mixture of Experts (PIMOE) network that computes battery degradation trajectories using partial, field-accessible signals in a single cycle. PIMOE leverages an adaptive multi-degradation prediction module to classify degradation modes using expert weight synthesis underpinned by capacity-voltage and relaxation data, producing latent degradation trend embeddings. These are input to a use-dependent recurrent network for long-term trajectory prediction. Validated on 207 batteries across 77 use conditions and 67,902 cycles, PIMOE achieves an average mean absolute percentage (MAPE) errors of 0.88% with a 0.43 ms inference time. Compared to the state-of-the-art Informer and PatchTST, it reduces computational time and MAPE by 50%, respectively. Compatible with random state of charge region sampling, PIMOE supports 150-cycle forecasts with 1.50% average and 6.26% maximum MAPE, and operates effectively even with pruned 5MB training data. Broadly, PIMOE framework offers a deployable, history-free solution for battery degradation trajectory computation, redefining how second-life energy storage systems are assessed, optimized, and integrated into the sustainable energy landscape.
Trajectory tracking control of USV with actuator constraints in the presence of disturbances	2025-06-20	Show All practical systems often pose a problem of finite control capability, which can notably degrade the performance if not properly addressed. Since actuator input bounds are typically known, integrating actuator saturation considerations into the control law design process can lead to enhanced performance and more precise trajectory tracking. Also, the actuators cannot provide the demanded forces or torques instantaneously; hence, there is a limitation on the rate of magnitude. This work proposes nonlinear feedback controller designs developed using the Lyapunov stability and backstepping method while actively considering the actuator magnitude and rate constraints. The system dynamics are augmented with a smooth control input saturation model. Additionally, an observer is incorporated to estimate the disturbance vector. Through Lyapunov stability analysis, we demonstrate the system's stability under the proposed controller for the Uncrewed Surface Vessel (USV), ensuring adherence to actuator constraints provided their initial values fall within the prescribed bounds. Extensive numerical simulations performed by considering various trajectories and multiple initial conditions demonstrate the effectiveness of the controller in maintaining tracking performance without violating actuator constraints. This work also relaxes the assumption of equally capable actuators to be used to control the motion of USVs, affirming the viability of the controller in practical applications.
TrajSceneLLM: A Multimodal Perspective on Semantic GPS Trajectory Analysis	2025-06-19	Show GPS trajectory data reveals valuable patterns of human mobility and urban dynamics, supporting a variety of spatial applications. However, traditional methods often struggle to extract deep semantic representations and incorporate contextual map information. We propose TrajSceneLLM, a multimodal perspective for enhancing semantic understanding of GPS trajectories. The framework integrates visualized map images (encoding spatial context) and textual descriptions generated through LLM reasoning (capturing temporal sequences and movement dynamics). Separate embeddings are generated for each modality and then concatenated to produce trajectory scene embeddings with rich semantic content which are further paired with a simple MLP classifier. We validate the proposed framework on Travel Mode Identification (TMI), a critical task for analyzing travel choices and understanding mobility behavior. Our experiments show that these embeddings achieve significant performance improvement, highlighting the advantage of our LLM-driven method in capturing deep spatio-temporal dependencies and reducing reliance on handcrafted features. This semantic enhancement promises significant potential for diverse downstream applications and future research in geospatial artificial intelligence. The source code and dataset are publicly available at: https://github.com/februarysea/TrajSceneLLM.	Under... Under review for ACM SIGSPATIAL 2025
VideoGAN-based Trajectory Proposal for Automated Vehicles	2025-06-19	Show Being able to generate realistic trajectory options is at the core of increasing the degree of automation of road vehicles. While model-driven, rule-based, and classical learning-based methods are widely used to tackle these tasks at present, they can struggle to effectively capture the complex, multimodal distributions of future trajectories. In this paper we investigate whether a generative adversarial network (GAN) trained on videos of bird's-eye view (BEV) traffic scenarios can generate statistically accurate trajectories that correctly capture spatial relationships between the agents. To this end, we propose a pipeline that uses low-resolution BEV occupancy grid videos as training data for a video generative model. From the generated videos of traffic scenarios we extract abstract trajectory data using single-frame object detection and frame-to-frame object matching. We particularly choose a GAN architecture for the fast training and inference times with respect to diffusion models. We obtain our best results within 100 GPU hours of training, with inference times under 20,ms. We demonstrate the physical realism of the proposed trajectories in terms of distribution alignment of spatial and dynamic parameters with respect to the ground truth videos from the Waymo Open Motion Dataset.
Enhanced Trust Region Sequential Convex Optimization for Multi-Drone Thermal Screening Trajectory Planning in Urban Environments	2025-06-19	Show The rapid detection of abnormal body temperatures in urban populations is essential for managing public health risks, especially during outbreaks of infectious diseases. Multi-drone thermal screening systems offer promising solutions for fast, large-scale, and non-intrusive human temperature monitoring. However, trajectory planning for multiple drones in complex urban environments poses significant challenges, including collision avoidance, coverage efficiency, and constrained flight environments. In this study, we propose an enhanced trust region sequential convex optimization (TR-SCO) algorithm for optimal trajectory planning of multiple drones performing thermal screening tasks. Our improved algorithm integrates a refined convex optimization formulation within a trust region framework, effectively balancing trajectory smoothness, obstacle avoidance, altitude constraints, and maximum screening coverage. Simulation results demonstrate that our approach significantly improves trajectory optimality and computational efficiency compared to conventional convex optimization methods. This research provides critical insights and practical contributions toward deploying efficient multi-drone systems for real-time thermal screening in urban areas. For reader who are interested in our research, we release our source code at https://github.com/Cherry0302/Enhanced-TR-SCO.
Autonomous Trajectory Optimization for UAVs in Disaster Zone Using Henry Gas Optimization Scheme	2025-06-18	Show The unmanned aerial vehicles (UAVs) in a disaster-prone environment plays important role in assisting the rescue services and providing the internet connectivity with the outside world. However, in such a complex environment the selection of optimum trajectory of UAVs is of utmost importance. UAV trajectory optimization deals with finding the shortest path in the minimal possible time. In this paper, a cluster optimization scheme (COS) is proposed using the Henry gas optimization (HGO) metaheuristic algorithm to identify the shortest path having minimal transportation cost and algorithm complexity. The mathematical model is designed for COS using the HGO algorithm and compared with the state-of-the-art metaheuristic algorithms such as particle swarm optimization (PSO), grey wolf optimization (GWO), cuckoo search algorithm (CSA) and barnacles mating optimizer (BMO). In order to prove the robustness of the proposed model, four different scenarios are evaluated that includes ambient environment, constrict environment, tangled environment, and complex environment. In all the aforementioned scenarios, the HGO algorithm outperforms the existing algorithms. Particularly, in the ambient environment, the HGO algorithm achieves a 39.3% reduction in transportation cost and a 16.8% reduction in computational time as compared to the PSO algorithm. Hence, the HGO algorithm can be used for autonomous trajectory optimization of UAVs in smart cities.	12 pages, 9 figuers
TrajDiff: Diffusion Bridge Network with Semantic Alignment for Trajectory Similarity Computation	2025-06-18	Show With the proliferation of location-tracking technologies, massive volumes of trajectory data are continuously being collected. As a fundamental task in trajectory data mining, trajectory similarity computation plays a critical role in a wide range of real-world applications. However, existing learning-based methods face three challenges: First, they ignore the semantic gap between GPS and grid features in trajectories, making it difficult to obtain meaningful trajectory embeddings. Second, the noise inherent in the trajectories, as well as the noise introduced during grid discretization, obscures the true motion patterns of the trajectories. Third, existing methods focus solely on point-wise and pair-wise losses, without utilizing the global ranking information obtained by sorting all trajectories according to their similarity to a given trajectory. To address the aforementioned challenges, we propose a novel trajectory similarity computation framework, named TrajDiff. Specifically, the semantic alignment module relies on cross-attention and an attention score mask mechanism with adaptive fusion, effectively eliminating semantic discrepancies between data at two scales and generating a unified representation. Additionally, the DDBM-based Noise-robust Pre-Training introduces the transfer patterns between any two trajectories into the model training process, enhancing the model's noise robustness. Finally, the overall ranking-aware regularization shifts the model's focus from a local to a global perspective, enabling it to capture the holistic ordering information among trajectories. Extensive experiments on three publicly available datasets show that TrajDiff consistently outperforms state-of-the-art baselines. In particular, it achieves an average HR@1 gain of 33.38% across all three evaluation metrics and datasets.
MENSA: A Multi-Event Network for Survival Analysis with Trajectory-based Likelihood Estimation	2025-06-18	Show We introduce MENSA, a novel deep learning model for multi-event survival analysis, which predicts the time until an instance experiences multiple distinct events based on its features. MENSA learns a shared representation of the input features while capturing the complex dependence structures between events. In practice, it optimizes the sum of the traditional negative log-likelihood across events and a novel trajectory-based likelihood, which encourages the model to learn the temporal order in which events occur. Experiments on real-world clinical datasets demonstrate that MENSA improves risk and time-to-event prediction compared to state-of-the-art models across single-event, competing-risk, and multi-event settings. Moreover, MENSA achieves this with fewer parameters and lower computational cost (FLOPs) than several deep learning baselines, particularly in high-dimensional feature spaces (more than 100 features).
Probabilistic Trajectory GOSPA: A Metric for Uncertainty-Aware Multi-Object Tracking Performance Evaluation	2025-06-18	Show This paper presents a generalization of the trajectory general optimal sub-pattern assignment (GOSPA) metric for evaluating multi-object tracking algorithms that provide trajectory estimates with track-level uncertainties. This metric builds on the recently introduced probabilistic GOSPA metric to account for both the existence and state estimation uncertainties of individual object states. Similar to trajectory GOSPA (TGOSPA), it can be formulated as a multidimensional assignment problem, and its linear programming relaxation--also a valid metric--is computable in polynomial time. Additionally, this metric retains the interpretability of TGOSPA, and we show that its decomposition yields intuitive costs terms associated to expected localization error and existence probability mismatch error for properly detected objects, expected missed and false detection error, and track switch error. The effectiveness of the proposed metric is demonstrated through a simulation study.	7 pages, 4 figures
Joint UAV Trajectory Planning and LEO Satellite Selection for Data Offloading in Space-Air-Ground Integrated Networks	2025-06-18	Show With the development of low earth orbit (LEO) satellites and unmanned aerial vehicles (UAVs), the space-air-ground integrated network (SAGIN) becomes a major trend in the next-generation networks. However, due to the instability of heterogeneous communication and time-varying characteristics of SAGIN, it is challenging to meet the remote Internet of Things (IoT) demands for data collection and offloading. In this paper, we investigate a two-phase hierarchical data uplink model in SAGIN. Specifically, UAVs optimize trajectories to enable efficient data collection from IoT devices, and then they transmit the data to LEO satellites with computing capabilities for further processing. The problem is formulated to minimize the total energy consumption for IoT devices, UAVs, and LEO satellites. Since the problem is in the form of mixed-integer nonlinear programming and intractable to solve directly, we decompose it into two phases. In the IoT-UAV phase, we design the algorithm to jointly optimize the IoT pairing, power allocation, and UAVs trajectories. Considering the high dynamic characteristics of LEO satellites, a real-time LEO satellite selection mechanism joint with the Satellite Tool Kit is proposed in the UAV-LEO phase. Finally, simulation results show the effectiveness of the proposed algorithms, with about 10% less energy consumption compared with the benchmark algorithm.
Improved Image Reconstruction and Diffusion Parameter Estimation Using a Temporal Convolutional Network Model of Gradient Trajectory Errors	2025-06-17	Show Summary: Errors in gradient trajectories introduce significant artifacts and distortions in magnetic resonance images, particularly in non-Cartesian imaging sequences, where imperfect gradient waveforms can greatly reduce image quality. Purpose: Our objective is to develop a general, nonlinear gradient system model that can accurately predict gradient distortions using convolutional networks. Methods: A set of training gradient waveforms were measured on a small animal imaging system, and used to train a temporal convolutional network to predict the gradient waveforms produced by the imaging system. Results: The trained network was able to accurately predict nonlinear distortions produced by the gradient system. Network prediction of gradient waveforms was incorporated into the image reconstruction pipeline and provided improvements in image quality and diffusion parameter mapping compared to both the nominal gradient waveform and the gradient impulse response function. Conclusion: Temporal convolutional networks can more accurately model gradient system behavior than existing linear methods and may be used to retrospectively correct gradient errors.
FlowAlign: Trajectory-Regularized, Inversion-Free Flow-based Image Editing	2025-06-17	Show Recent inversion-free, flow-based image editing methods such as FlowEdit leverages a pre-trained noise-to-image flow model such as Stable Diffusion 3, enabling text-driven manipulation by solving an ordinary differential equation (ODE). While the lack of exact latent inversion is a core advantage of these methods, it often results in unstable editing trajectories and poor source consistency. To address this limitation, we propose FlowAlign, a novel inversion-free flow-based framework for consistent image editing with principled trajectory control. FlowAlign introduces a flow-matching loss as a regularization mechanism to promote smoother and more stable trajectories during the editing process. Notably, the flow-matching loss is shown to explicitly balance semantic alignment with the edit prompt and structural consistency with the source image along the trajectory. Furthermore, FlowAlign naturally supports reverse editing by simply reversing the ODE trajectory, highlighting the reversible and consistent nature of the transformation. Extensive experiments demonstrate that FlowAlign outperforms existing methods in both source preservation and editing controllability.
HiT-JEPA: A Hierarchical Self-supervised Trajectory Embedding Framework for Similarity Computation	2025-06-17	Show The representation of urban trajectory data plays a critical role in effectively analyzing spatial movement patterns. Despite considerable progress, the challenge of designing trajectory representations that can capture diverse and complementary information remains an open research problem. Existing methods struggle in incorporating trajectory fine-grained details and high-level summary in a single model, limiting their ability to attend to both long-term dependencies while preserving local nuances. To address this, we propose HiT-JEPA (Hierarchical Interactions of Trajectory Semantics via a Joint Embedding Predictive Architecture), a unified framework for learning multi-scale urban trajectory representations across semantic abstraction levels. HiT-JEPA adopts a three-layer hierarchy that progressively captures point-level fine-grained details, intermediate patterns, and high-level trajectory abstractions, enabling the model to integrate both local dynamics and global semantics in one coherent structure. Extensive experiments on multiple real-world datasets for trajectory similarity computation show that HiT-JEPA's hierarchical design yields richer, multi-scale representations. Code is available at: https://anonymous.4open.science/r/HiT-JEPA.
SceneAware: Scene-Constrained Pedestrian Trajectory Prediction with LLM-Guided Walkability	2025-06-17	Show Accurate prediction of pedestrian trajectories is essential for applications in robotics and surveillance systems. While existing approaches primarily focus on social interactions between pedestrians, they often overlook the rich environmental context that significantly shapes human movement patterns. In this paper, we propose SceneAware, a novel framework that explicitly incorporates scene understanding to enhance trajectory prediction accuracy. Our method leverages a Vision Transformer~(ViT) scene encoder to process environmental context from static scene images, while Multi-modal Large Language Models~(MLLMs) generate binary walkability masks that distinguish between accessible and restricted areas during training. We combine a Transformer-based trajectory encoder with the ViT-based scene encoder, capturing both temporal dynamics and spatial constraints. The framework integrates collision penalty mechanisms that discourage predicted trajectories from violating physical boundaries, ensuring physically plausible predictions. SceneAware is implemented in both deterministic and stochastic variants. Comprehensive experiments on the ETH/UCY benchmark datasets show that our approach outperforms state-of-the-art methods, with more than 50% improvement over previous models. Our analysis based on different trajectory categories shows that the model performs consistently well across various types of pedestrian movement. This highlights the importance of using explicit scene information and shows that our scene-aware approach is both effective and reliable in generating accurate and physically plausible predictions. Code is available at: https://github.com/juho127/SceneAware.
Opt2Skill: Imitating Dynamically-feasible Whole-Body Trajectories for Versatile Humanoid Loco-Manipulation	2025-06-17	Show Humanoid robots are designed to perform diverse loco-manipulation tasks. However, they face challenges due to their high-dimensional and unstable dynamics, as well as the complex contact-rich nature of the tasks. Model-based optimal control methods offer flexibility to define precise motion but are limited by high computational complexity and accurate contact sensing. On the other hand, reinforcement learning (RL) handles high-dimensional spaces with strong robustness but suffers from inefficient learning, unnatural motion, and sim-to-real gaps. To address these challenges, we introduce Opt2Skill, an end-to-end pipeline that combines model-based trajectory optimization with RL to achieve robust whole-body loco-manipulation. Opt2Skill generates dynamic feasible and contact-consistent reference motions for the Digit humanoid robot using differential dynamic programming (DDP) and trains RL policies to track these optimal trajectories. Our results demonstrate that Opt2Skill outperforms baselines that rely on human demonstrations and inverse kinematics-based references, both in motion tracking and task success rates. Furthermore, we show that incorporating trajectories with torque information improves contact force tracking in contact-involved tasks, such as wiping a table. We have successfully transferred our approach to real-world applications.
Sequence Modeling for Time-Optimal Quadrotor Trajectory Optimization with Sampling-based Robustness Analysis	2025-06-16	Show Time-optimal trajectories drive quadrotors to their dynamic limits, but computing such trajectories involves solving non-convex problems via iterative nonlinear optimization, making them prohibitively costly for real-time applications. In this work, we investigate learning-based models that imitate a model-based time-optimal trajectory planner to accelerate trajectory generation. Given a dataset of collision-free geometric paths, we show that modeling architectures can effectively learn the patterns underlying time-optimal trajectories. We introduce a quantitative framework to analyze local analytic properties of the learned models, and link them to the Backward Reachable Tube of the geometric tracking controller. To enhance robustness, we propose a data augmentation scheme that applies random perturbations to the input paths. Compared to classical planners, our method achieves substantial speedups, and we validate its real-time feasibility on a hardware quadrotor platform. Experiments demonstrate that the learned models generalize to previously unseen path lengths. The code for our approach can be found here: https://github.com/maokat12/lbTOPPQuad
Mixed Bernstein-Fourier Approximants for Optimal Trajectory Generation with Periodic Behavior	2025-06-16	Show Efficient trajectory generation is critical for autonomous systems, yet current numerical methods often struggle to handle periodic behaviors effectively, especially when equidistant time nodes are required. This paper introduces a novel mixed Bernstein-Fourier approximation framework tailored explicitly for optimal motion planning. Our proposed methodology leverages the uniform convergence properties of Bernstein polynomials for nonperiodic behaviors while effectively capturing periodic dynamics through Fourier series. Theoretical results are established, including uniform convergence proofs for approximations of functions, derivatives, and integrals, as well as detailed error bound analyses. We further introduce a regulated least squares approach for determining approximation coefficients, enhancing numerical stability and practical applicability. Within an optimal control context, we establish feasibility and consistency of approximated solutions to their continuous counterparts. We also extend the covector mapping theorem, providing theoretical guarantees for approximating dual variables crucial in verifying the necessary optimality conditions from Pontryagin's Maximum Principle. Comprehensive numerical examples illustrate the method's superior performance, demonstrating substantial improvements in computational efficiency and precision in scenarios with complex periodic constraints and dynamics. Our mixed Bernstein-Fourier methodology thus presents a robust, theoretically grounded, and computationally efficient approach for advanced optimal trajectory planning in autonomous systems.	49 pages, 9 figures
Vid-CamEdit: Video Camera Trajectory Editing with Generative Rendering from Estimated Geometry	2025-06-16	Show We introduce Vid-CamEdit, a novel framework for video camera trajectory editing, enabling the re-synthesis of monocular videos along user-defined camera paths. This task is challenging due to its ill-posed nature and the limited multi-view video data for training. Traditional reconstruction methods struggle with extreme trajectory changes, and existing generative models for dynamic novel view synthesis cannot handle in-the-wild videos. Our approach consists of two steps: estimating temporally consistent geometry, and generative rendering guided by this geometry. By integrating geometric priors, the generative model focuses on synthesizing realistic details where the estimated geometry is uncertain. We eliminate the need for extensive 4D training data through a factorized fine-tuning framework that separately trains spatial and temporal components using multi-view image and video data. Our method outperforms baselines in producing plausible videos from novel camera trajectories, especially in extreme extrapolation scenarios on real-world footage.	Our p... Our project page can be found at https://cvlab-kaist.github.io/Vid-CamEdit/
High-gain model-following control for trajectory tracking	2025-06-16	Show We consider trajectory tracking for minimum-phase nonlinear systems in Byrnes-Isidori form using the model-following control (MFC) architecture. The tracking problem is motivated by a hierarchical control concept where a higher-level instance provides the reference trajectory at run-time. We present a computational efficient implementation of the feedback linearisation MFC design, and apply high-gain feedback in the process control loop (PCL) to achieve practical tracking in presence of Lipschitz perturbations. Our main results establish ultimate boundedness of the tracking error and give a constructive bound for the high-gain scaling parameter to achieve arbitrary tracking precision. Further we establish that the peaking phenomenon can be attenuated using MFC. We demonstrate the results via an automotive case study considering advanced engine-based cruise control.
Observability-Aware Active Calibration of Multi-Sensor Extrinsics for Ground Robots via Online Trajectory Optimization	2025-06-16	Show Accurate calibration of sensor extrinsic parameters for ground robotic systems (i.e., relative poses) is crucial for ensuring spatial alignment and achieving high-performance perception. However, existing calibration methods typically require complex and often human-operated processes to collect data. Moreover, most frameworks neglect acoustic sensors, thereby limiting the associated systems' auditory perception capabilities. To alleviate these issues, we propose an observability-aware active calibration method for ground robots with multimodal sensors, including a microphone array, a LiDAR (exteroceptive sensors), and wheel encoders (proprioceptive sensors). Unlike traditional approaches, our method enables active trajectory optimization for online data collection and calibration, contributing to the development of more intelligent robotic systems. Specifically, we leverage the Fisher information matrix (FIM) to quantify parameter observability and adopt its minimum eigenvalue as an optimization metric for trajectory generation via B-spline curves. Through planning and replanning of robot trajectory online, the method enhances the observability of multi-sensor extrinsic parameters. The effectiveness and advantages of our method have been demonstrated through numerical simulations and real-world experiments. For the benefit of the community, we have also open-sourced our code and data at https://github.com/AISLAB-sustech/Multisensor-Calibration.	Accep... Accepted and to appear in the IEEE Sensors Journal
The Butterfly Effect: Neural Network Training Trajectories Are Highly Sensitive to Initial Conditions	2025-06-16	Show Neural network training is inherently sensitive to initialization and the randomness induced by stochastic gradient descent. However, it is unclear to what extent such effects lead to meaningfully different networks, either in terms of the models' weights or the underlying functions that were learned. In this work, we show that during the initial "chaotic" phase of training, even extremely small perturbations reliably causes otherwise identical training trajectories to diverge-an effect that diminishes rapidly over training time. We quantify this divergence through (i) $L^2$ distance between parameters, (ii) the loss barrier when interpolating between networks, (iii) $L^2$ and barrier between parameters after permutation alignment, and (iv) representational similarity between intermediate activations; revealing how perturbations across different hyperparameter or fine-tuning settings drive training trajectories toward distinct loss minima. Our findings provide insights into neural network training stability, with practical implications for fine-tuning, model merging, and diversity of model ensembles.	Publi... Published in ICML 2025. The first two authors contributed equally. 29 pages, 28 figures
Intra-Trajectory Consistency for Reward Modeling	2025-06-16	Show Reward models are critical for improving large language models (LLMs), particularly in reinforcement learning from human feedback (RLHF) or inference-time verification. Current reward modeling typically relies on scores of overall responses to learn the outcome rewards for the responses. However, since the response-level scores are coarse-grained supervision signals, the reward model struggles to identify the specific components within a response trajectory that truly correlate with the scores, leading to poor generalization on unseen responses. In this paper, we propose to leverage generation probabilities to establish reward consistency between processes in the response trajectory, which allows the response-level supervisory signal to propagate across processes, thereby providing additional fine-grained signals for reward learning. Building on analysis under the Bayesian framework, we develop an intra-trajectory consistency regularization to enforce that adjacent processes with higher next-token generation probability maintain more consistent rewards. We apply the proposed regularization to the advanced outcome reward model, improving its performance on RewardBench. Besides, we show that the reward model trained with the proposed regularization induces better DPO-aligned policies and achieves better best-of-N (BON) inference-time verification results. Our code is provided in https://github.com/chaoyang101/ICRM.	Under review
Efficient Estimation of Relaxed Model Parameters for Robust UAV Trajectory Optimization	2025-06-16	Show Online trajectory optimization and optimal control methods are crucial for enabling sustainable unmanned aerial vehicle (UAV) services, such as agriculture, environmental monitoring, and transportation, where available actuation and energy are limited. However, optimal controllers are highly sensitive to model mismatch, which can occur due to loaded equipment, packages to be delivered, or pre-existing variability in fundamental structural and thrust-related parameters. To circumvent this problem, optimal controllers can be paired with parameter estimators to improve their trajectory planning performance and perform adaptive control. However, UAV platforms are limited in terms of onboard processing power, oftentimes making nonlinear parameter estimation too computationally expensive to consider. To address these issues, we propose a relaxed, affine-in-parameters multirotor model along with an efficient optimal parameter estimator. We convexify the nominal Moving Horizon Parameter Estimation (MHPE) problem into a linear-quadratic form (LQ-MHPE) via an affine-in-parameter relaxation on the nonlinear dynamics, resulting in fast quadratic programs (QPs) that facilitate adaptive Model Predictve Control (MPC) in real time. We compare this approach to the equivalent nonlinear estimator in Monte Carlo simulations, demonstrating a decrease in average solve time and trajectory optimality cost by 98.2% and 23.9-56.2%, respectively.	8 pag... 8 pages, 5 figures. Published in IEEE Sustech 2025, see https://ieeexplore.ieee.org/document/11025659
Using iterated local alignment to aggregate trajectory data into a traffic flow map	2025-06-15	Show Vehicle trajectories are a promising GNSS (Global Navigation Satellite System) data source to compute multi-scale traffic flow maps ranging from the city/regional level to the road level. The main obstacle is that trajectory data are prone to measurement noise. While this is negligible for city level, large-scale flow aggregation, it poses substantial difficulties for road level, small-scale aggregation. To overcome these difficulties, we introduce innovative local alignment algorithms, where we infer road segments to serve as local reference segments, and proceed to align nearby road segments to them. We deploy these algorithms in an iterative workflow to compute locally aligned flow maps. By applying this workflow to synthetic and empirical trajectories, we verify that our locally aligned flow maps provide high levels of accuracy and spatial resolution of flow aggregation at multiple scales for static and interactive maps.
Constraint-Guided Prediction Refinement via Deterministic Diffusion Trajectories	2025-06-15	Show Many real-world machine learning tasks require outputs that satisfy hard constraints, such as physical conservation laws, structured dependencies in graphs, or column-level relationships in tabular data. Existing approaches rely either on domain-specific architectures and losses or on strong assumptions on the constraint space, restricting their applicability to linear or convex constraints. We propose a general-purpose framework for constraint-aware refinement that leverages denoising diffusion implicit models (DDIMs). Starting from a coarse prediction, our method iteratively refines it through a deterministic diffusion trajectory guided by a learned prior and augmented by constraint gradient corrections. The approach accommodates a wide class of non-convex and nonlinear equality constraints and can be applied post hoc to any base model. We demonstrate the method in two representative domains: constrained adversarial attack generation on tabular data with column-level dependencies and in AC power flow prediction under Kirchhoff's laws. Across both settings, our diffusion-guided refinement improves both constraint satisfaction and performance while remaining lightweight and model-agnostic.
TrojanTO: Action-Level Backdoor Attacks against Trajectory Optimization Models	2025-06-15	Show Recent advances in Trajectory Optimization (TO) models have achieved remarkable success in offline reinforcement learning. However, their vulnerabilities against backdoor attacks are poorly understood. We find that existing backdoor attacks in reinforcement learning are based on reward manipulation, which are largely ineffective against the TO model due to its inherent sequence modeling nature. Moreover, the complexities introduced by high-dimensional action spaces further compound the challenge of action manipulation. To address these gaps, we propose TrojanTO, the first action-level backdoor attack against TO models. TrojanTO employs alternating training to enhance the connection between triggers and target actions for attack effectiveness. To improve attack stealth, it utilizes precise poisoning via trajectory filtering for normal performance and batch poisoning for trigger consistency. Extensive evaluations demonstrate that TrojanTO effectively implants backdoor attacks across diverse tasks and attack objectives with a low attack budget (0.3% of trajectories). Furthermore, TrojanTO exhibits broad applicability to DT, GDT, and DC, underscoring its scalability across diverse TO model architectures.	23 pages, 6 figures
Towards Physics-informed Diffusion for Anomaly Detection in Trajectories	2025-06-14	Show Given trajectory data, a domain-specific study area, and a user-defined threshold, we aim to find anomalous trajectories indicative of possible GPS spoofing (e.g., fake trajectory). The problem is societally important to curb illegal activities in international waters, such as unauthorized fishing and illicit oil transfers. The problem is challenging due to advances in AI generated in deep fakes generation (e.g., additive noise, fake trajectories) and lack of adequate amount of labeled samples for ground-truth verification. Recent literature shows promising results for anomalous trajectory detection using generative models despite data sparsity. However, they do not consider fine-scale spatiotemporal dependencies and prior physical knowledge, resulting in higher false-positive rates. To address these limitations, we propose a physics-informed diffusion model that integrates kinematic constraints to identify trajectories that do not adhere to physical laws. Experimental results on real-world datasets in the maritime and urban domains show that the proposed framework results in higher prediction accuracy and lower estimation error rate for anomaly detection and trajectory generation methods, respectively. Our implementation is available at https://github.com/arunshar/Physics-Informed-Diffusion-Probabilistic-Model.
Generalizable Trajectory Prediction via Inverse Reinforcement Learning with Mamba-Graph Architecture	2025-06-14	Show Accurate driving behavior modeling is fundamental to safe and efficient trajectory prediction, yet remains challenging in complex traffic scenarios. This paper presents a novel Inverse Reinforcement Learning (IRL) framework that captures human-like decision-making by inferring diverse reward functions, enabling robust cross-scenario adaptability. The learned reward function is utilized to maximize the likelihood of output by the encoder-decoder architecture that combines Mamba blocks for efficient long-sequence dependency modeling with graph attention networks to encode spatial interactions among traffic agents. Comprehensive evaluations on urban intersections and roundabouts demonstrate that the proposed method not only outperforms various popular approaches in prediction accuracy but also achieves 2 times higher generalization performance to unseen scenarios compared to other IRL-based method.
Recent Advances in Multi-Agent Human Trajectory Prediction: A Comprehensive Review	2025-06-13	Show 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 autonomous navigation 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 2024. 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.	30 pages
Private Continuous-Time Synthetic Trajectory Generation via Mean-Field Langevin Dynamics	2025-06-13	Show We provide an algorithm to privately generate continuous-time data (e.g. marginals from stochastic differential equations), which has applications in highly sensitive domains involving time-series data such as healthcare. We leverage the connections between trajectory inference and continuous-time synthetic data generation, along with a computational method based on mean-field Langevin dynamics. As discretized mean-field Langevin dynamics and noisy particle gradient descent are equivalent, DP results for noisy SGD can be applied to our setting. We provide experiments that generate realistic trajectories on a synthesized variation of hand-drawn MNIST data while maintaining meaningful privacy guarantees. Crucially, our method has strong utility guarantees under the setting where each person contributes data for \emph{only one time point}, while prior methods require each person to contribute their \emph{entire temporal trajectory}--directly improving the privacy characteristics by construction.
Uncertainty-Aware Trajectory Prediction via Rule-Regularized Heteroscedastic Deep Classification	2025-06-13	Show Deep learning-based trajectory prediction models have demonstrated promising capabilities in capturing complex interactions. However, their out-of-distribution generalization remains a significant challenge, particularly due to unbalanced data and a lack of enough data and diversity to ensure robustness and calibration. To address this, we propose SHIFT (Spectral Heteroscedastic Informed Forecasting for Trajectories), a novel framework that uniquely combines well-calibrated uncertainty modeling with informative priors derived through automated rule extraction. SHIFT reformulates trajectory prediction as a classification task and employs heteroscedastic spectral-normalized Gaussian processes to effectively disentangle epistemic and aleatoric uncertainties. We learn informative priors from training labels, which are automatically generated from natural language driving rules, such as stop rules and drivability constraints, using a retrieval-augmented generation framework powered by a large language model. Extensive evaluations over the nuScenes dataset, including challenging low-data and cross-location scenarios, demonstrate that SHIFT outperforms state-of-the-art methods, achieving substantial gains in uncertainty calibration and displacement metrics. In particular, our model excels in complex scenarios, such as intersections, where uncertainty is inherently higher. Project page: https://kumarmanas.github.io/SHIFT/.	17 Pa... 17 Pages, 9 figures. Accepted to Robotics: Science and Systems(RSS), 2025
Explaining Recovery Trajectories of Older Adults Post Lower-Limb Fracture Using Modality-wise Multiview Clustering and Large Language Models	2025-06-13	Show Interpreting large volumes of high-dimensional, unlabeled data in a manner that is comprehensible to humans remains a significant challenge across various domains. In unsupervised healthcare data analysis, interpreting clustered data can offer meaningful insights into patients' health outcomes, which hold direct implications for healthcare providers. This paper addresses the problem of interpreting clustered sensor data collected from older adult patients recovering from lower-limb fractures in the community. A total of 560 days of multimodal sensor data, including acceleration, step count, ambient motion, GPS location, heart rate, and sleep, alongside clinical scores, were remotely collected from patients at home. Clustering was first carried out separately for each data modality to assess the impact of feature sets extracted from each modality on patients' recovery trajectories. Then, using context-aware prompting, a large language model was employed to infer meaningful cluster labels for the clusters derived from each modality. The quality of these clusters and their corresponding labels was validated through rigorous statistical testing and visualization against clinical scores collected alongside the multimodal sensor data. The results demonstrated the statistical significance of most modality-specific cluster labels generated by the large language model with respect to clinical scores, confirming the efficacy of the proposed method for interpreting sensor data in an unsupervised manner. This unsupervised data analysis approach, relying solely on sensor data, enables clinicians to identify at-risk patients and take timely measures to improve health outcomes.	15 pa... 15 pages, 2 figures, 3 tables
Graph-Based Floor Separation Using Node Embeddings and Clustering of WiFi Trajectories	2025-06-13	Show Indoor positioning systems (IPSs) are increasingly vital for location-based services in complex multi-storey environments. This study proposes a novel graph-based approach for floor separation using Wi-Fi fingerprint trajectories, addressing the challenge of vertical localization in indoor settings. We construct a graph where nodes represent Wi-Fi fingerprints, and edges are weighted by signal similarity and contextual transitions. Node2Vec is employed to generate low-dimensional embeddings, which are subsequently clustered using K-means to identify distinct floors. Evaluated on the Huawei University Challenge 2021 dataset, our method outperforms traditional community detection algorithms, achieving an accuracy of 68.97%, an F1-score of 61.99%, and an Adjusted Rand Index of 57.19%. By publicly releasing the preprocessed dataset and implementation code, this work contributes to advancing research in indoor positioning. The proposed approach demonstrates robustness to signal noise and architectural complexities, offering a scalable solution for floor-level localization.
TrajAgent: An LLM-based Agent Framework for Automated Trajectory Modeling via Collaboration of Large and Small Models	2025-06-13	Show Trajectory modeling, which includes research on trajectory data pattern mining and future prediction, has widespread applications in areas such as life services, urban transportation, and public administration. Numerous methods have been proposed to address specific problems within trajectory modeling. However, the heterogeneity of data and the diversity of trajectory tasks make effective and reliable trajectory modeling an important yet highly challenging endeavor, even for domain experts. In this paper, we propose \textit{TrajAgent}, a agent framework powered by large language models (LLMs), designed to facilitate robust and efficient trajectory modeling through automation modeling. This framework leverages and optimizes diverse specialized models to address various trajectory modeling tasks across different datasets effectively. In \textit{TrajAgent}, we first develop \textit{UniEnv}, an execution environment with a unified data and model interface, to support the execution and training of various models. Building on \textit{UniEnv}, we introduce an agentic workflow designed for automatic trajectory modeling across various trajectory tasks and data. Furthermore, we introduce collaborative learning schema between LLM-based agents and small speciallized models, to enhance the performance of the whole framework effectively. Extensive experiments on four tasks using four real-world datasets demonstrate the effectiveness of \textit{TrajAgent} in automated trajectory modeling, achieving a performance improvement of 2.38%-34.96% over baseline methods.	the c... the code will be openly accessible at: https://github.com/tsinghua-fib-lab/TrajAgent
DiffTORI: Differentiable Trajectory Optimization for Deep Reinforcement and Imitation Learning	2025-06-13	Show This paper introduces DiffTORI, which utilizes Differentiable Trajectory Optimization as the policy representation to generate actions for deep Reinforcement and Imitation learning. Trajectory optimization is a powerful and widely used algorithm in control, parameterized by a cost and a dynamics function. The key to our approach is to leverage the recent progress in differentiable trajectory optimization, which enables computing the gradients of the loss with respect to the parameters of trajectory optimization. As a result, the cost and dynamics functions of trajectory optimization can be learned end-to-end. DiffTORI addresses the ``objective mismatch'' issue of prior model-based RL algorithms, as the dynamics model in DiffTORI is learned to directly maximize task performance by differentiating the policy gradient loss through the trajectory optimization process. We further benchmark DiffTORI for imitation learning on standard robotic manipulation task suites with high-dimensional sensory observations and compare our method to feed-forward policy classes as well as Energy-Based Models (EBM) and Diffusion. Across 15 model-based RL tasks and 35 imitation learning tasks with high-dimensional image and point cloud inputs, DiffTORI outperforms prior state-of-the-art methods in both domains. Our code is available at https://github.com/wkwan7/DiffTORI.	NeurI... NeurIPS 2024 (Spotlight)
Generalization Bound of Gradient Flow through Training Trajectory and Data-dependent Kernel	2025-06-12	Show Gradient-based optimization methods have shown remarkable empirical success, yet their theoretical generalization properties remain only partially understood. In this paper, we establish a generalization bound for gradient flow that aligns with the classical Rademacher complexity bounds for kernel methods-specifically those based on the RKHS norm and kernel trace-through a data-dependent kernel called the loss path kernel (LPK). Unlike static kernels such as NTK, the LPK captures the entire training trajectory, adapting to both data and optimization dynamics, leading to tighter and more informative generalization guarantees. Moreover, the bound highlights how the norm of the training loss gradients along the optimization trajectory influences the final generalization performance. The key technical ingredients in our proof combine stability analysis of gradient flow with uniform convergence via Rademacher complexity. Our bound recovers existing kernel regression bounds for overparameterized neural networks and shows the feature learning capability of neural networks compared to kernel methods. Numerical experiments on real-world datasets validate that our bounds correlate well with the true generalization gap.
Poutine: Vision-Language-Trajectory Pre-Training and Reinforcement Learning Post-Training Enable Robust End-to-End Autonomous Driving	2025-06-12	Show We present Poutine, a 3B-parameter vision-language model (VLM) tailored for end-to-end autonomous driving in long-tail driving scenarios. Poutine is trained in two stages. To obtain strong base driving capabilities, we train Poutine-Base in a self-supervised vision-language-trajectory (VLT) next-token prediction fashion on 83 hours of CoVLA nominal driving and 11 hours of Waymo long-tail driving. Accompanying language annotations are auto-generated with a 72B-parameter VLM. Poutine is obtained by fine-tuning Poutine-Base with Group Relative Policy Optimization (GRPO) using less than 500 preference-labeled frames from the Waymo validation set. We show that both VLT pretraining and RL fine-tuning are critical to attain strong driving performance in the long-tail. Poutine-Base achieves a rater-feedback score (RFS) of 8.12 on the validation set, nearly matching Waymo's expert ground-truth RFS. The final Poutine model achieves an RFS of 7.99 on the official Waymo test set, placing 1st in the 2025 Waymo Vision-Based End-to-End Driving Challenge by a significant margin. These results highlight the promise of scalable VLT pre-training and lightweight RL fine-tuning to enable robust and generalizable autonomy.

Graph Neural Networks

Title	Date	Abstract	Comment
RLHGNN: Reinforcement Learning-driven Heterogeneous Graph Neural Network for Next Activity Prediction in Business Processes	2025-07-03	Show Next activity prediction represents a fundamental challenge for optimizing business processes in service-oriented architectures such as microservices environments, distributed enterprise systems, and cloud-native platforms, which enables proactive resource allocation and dynamic service composition. Despite the prevalence of sequence-based methods, these approaches fail to capture non-sequential relationships that arise from parallel executions and conditional dependencies. Even though graph-based approaches address structural preservation, they suffer from homogeneous representations and static structures that apply uniform modeling strategies regardless of individual process complexity characteristics. To address these limitations, we introduce RLHGNN, a novel framework that transforms event logs into heterogeneous process graphs with three distinct edge types grounded in established process mining theory. Our approach creates four flexible graph structures by selectively combining these edges to accommodate different process complexities, and employs reinforcement learning formulated as a Markov Decision Process to automatically determine the optimal graph structure for each specific process instance. RLHGNN then applies heterogeneous graph convolution with relation-specific aggregation strategies to effectively predict the next activity. This adaptive methodology enables precise modeling of both sequential and non-sequential relationships in service interactions. Comprehensive evaluation on six real-world datasets demonstrates that RLHGNN consistently outperforms state-of-the-art approaches. Furthermore, it maintains an inference latency of approximately 1 ms per prediction, representing a highly practical solution suitable for real-time business process monitoring applications. The source code is available at https://github.com/Joker3993/RLHGNN.	15 pa... 15 pages, 7 figures. Business process prediction using reinforcement learning and heterogeneous graph neural networks
Learning Traffic Anomalies from Generative Models on Real-Time Observations	2025-07-03	Show Accurate detection of traffic anomalies is crucial for effective urban traffic management and congestion mitigation. We use the Spatiotemporal Generative Adversarial Network (STGAN) framework combining Graph Neural Networks and Long Short-Term Memory networks to capture complex spatial and temporal dependencies in traffic data. We apply STGAN to real-time, minute-by-minute observations from 42 traffic cameras across Gothenburg, Sweden, collected over several months in 2020. The images are processed to compute a flow metric representing vehicle density, which serves as input for the model. Training is conducted on data from April to November 2020, and validation is performed on a separate dataset from November 14 to 23, 2020. Our results demonstrate that the model effectively detects traffic anomalies with high precision and low false positive rates. The detected anomalies include camera signal interruptions, visual artifacts, and extreme weather conditions affecting traffic flow.
Interpreting Graph Inference with Skyline Explanations	2025-07-03	Show Inference queries have been routinely issued to graph machine learning models such as graph neural networks (GNNs) for various network analytical tasks. Nevertheless, GNNs outputs are often hard to interpret comprehensively. Existing methods typically compromise to individual pre-defined explainability measures (such as fidelity), which often leads to biased, ``one-sided'' interpretations. This paper introduces skyline explanation, a new paradigm that interprets GNN output by simultaneously optimizing multiple explainability measures of users' interests. (1) We propose skyline explanations as a Pareto set of explanatory subgraphs that dominate others over multiple explanatory measures. We formulate skyline explanation as a multi-criteria optimization problem, and establish its hardness results. (2) We design efficient algorithms with an onion-peeling approach, which strategically prioritizes nodes and removes unpromising edges to incrementally assemble skyline explanations. (3) We also develop an algorithm to diversify the skyline explanations to enrich the comprehensive interpretation. (4) We introduce efficient parallel algorithms with load-balancing strategies to scale skyline explanation for large-scale GNN-based inference. Using real-world and synthetic graphs, we experimentally verify our algorithms' effectiveness and scalability.
S2FGL: Spatial Spectral Federated Graph Learning	2025-07-03	Show Federated Graph Learning (FGL) combines the privacy-preserving capabilities of federated learning (FL) with the strong graph modeling capability of Graph Neural Networks (GNNs). Current research addresses subgraph-FL only from the structural perspective, neglecting the propagation of graph signals on spatial and spectral domains of the structure. From a spatial perspective, subgraph-FL introduces edge disconnections between clients, leading to disruptions in label signals and a degradation in the class knowledge of the global GNN. From a spectral perspective, spectral heterogeneity causes inconsistencies in signal frequencies across subgraphs, which makes local GNNs overfit the local signal propagation schemes. As a result, spectral client drifts occur, undermining global generalizability. To tackle the challenges, we propose a global knowledge repository to mitigate label signal disruption and a frequency alignment to address spectral client drifts. The combination of spatial and spectral strategies forms our framework S2FGL. Extensive experiments on multiple datasets demonstrate the superiority of S2FGL. The code is available at https://github.com/Wonder7racer/S2FGL.git.
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning	2025-07-03	Show Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach commonly used with language models. However, the optimal integration of retrieval augmentation into molecular machine learning remains unclear. Graph neural networks stand to benefit from clever matching to understand the structural alignment of retrieved molecules to a query molecule. Neural graph matching offers a compelling solution by explicitly modeling node and edge affinities between two structural graphs while employing a noise-robust, end-to-end neural network to learn affinity metrics. We apply this approach to mass spectrum simulation and introduce MARASON, a novel model that incorporates neural graph matching to enhance a fragmentation-based neural network. Experimental results highlight the effectiveness of our design, with MARASON achieving 28% top-1 accuracy, a substantial improvement over the non-retrieval state-of-the-art accuracy of 19%. Moreover, MARASON outperforms both naive retrieval-augmented generation methods and traditional graph matching approaches. Code is publicly available at https://github.com/coleygroup/ms-pred	ICML 2025
Generating Large Semi-Synthetic Graphs of Any Size	2025-07-02	Show Graph generation is an important area in network science. Traditional approaches focus on replicating specific properties of real-world graphs, such as small diameters or power-law degree distributions. Recent advancements in deep learning, particularly with Graph Neural Networks, have enabled data-driven methods to learn and generate graphs without relying on predefined structural properties. Despite these advances, current models are limited by their reliance on node IDs, which restricts their ability to generate graphs larger than the input graph and ignores node attributes. To address these challenges, we propose Latent Graph Sampling Generation (LGSG), a novel framework that leverages diffusion models and node embeddings to generate graphs of varying sizes without retraining. The framework eliminates the dependency on node IDs and captures the distribution of node embeddings and subgraph structures, enabling scalable and flexible graph generation. Experimental results show that LGSG performs on par with baseline models for standard metrics while outperforming them in overlooked ones, such as the tendency of nodes to form clusters. Additionally, it maintains consistent structural characteristics across graphs of different sizes, demonstrating robustness and scalability.
Non-exchangeable Conformal Prediction for Temporal Graph Neural Networks	2025-07-02	Show Conformal prediction for graph neural networks (GNNs) offers a promising framework for quantifying uncertainty, enhancing GNN reliability in high-stakes applications. However, existing methods predominantly focus on static graphs, neglecting the evolving nature of real-world graphs. Temporal dependencies in graph structure, node attributes, and ground truth labels violate the fundamental exchangeability assumption of standard conformal prediction methods, limiting their applicability. To address these challenges, in this paper, we introduce NCPNET, a novel end-to-end conformal prediction framework tailored for temporal graphs. Our approach extends conformal prediction to dynamic settings, mitigating statistical coverage violations induced by temporal dependencies. To achieve this, we propose a diffusion-based non-conformity score that captures both topological and temporal uncertainties within evolving networks. Additionally, we develop an efficiency-aware optimization algorithm that improves the conformal prediction process, enhancing computational efficiency and reducing coverage violations. Extensive experiments on diverse real-world temporal graphs, including WIKI, REDDIT, DBLP, and IBM Anti-Money Laundering dataset, demonstrate NCPNET's capability to ensure guaranteed coverage in temporal graphs, achieving up to a 31% reduction in prediction set size on the WIKI dataset, significantly improving efficiency compared to state-of-the-art methods. Our data and code are available at https://github.com/ODYSSEYWT/NCPNET.	accepted by KDD 2025
Enhancing Power Flow Estimation with Topology-Aware Gated Graph Neural Networks	2025-07-02	Show Accurate and scalable surrogate models for AC power flow are essential for real-time grid monitoring, contingency analysis, and decision support in increasingly dynamic and inverter-dominated power systems. However, most existing surrogates fall short of practical deployment due to their limited capacity to capture long-range nonlinear dependencies in meshed transmission networks and their weak enforcement of physical laws. These models often require extensive hyperparameter tuning, exhibit poor generalization under topology changes or large load swings, and typically do not quantify uncertainty or scale well beyond a few hundred buses. To address these challenges, this paper proposes a \textit{gated graph neural network (GGNN)} surrogate for AC power-flow estimation under topological uncertainty. The model is trained across multiple IEEE benchmark networks of varying size and complexity, each incorporating randomized line contingencies and up to 40% load variation. To improve robustness and generalization, we explore both conventional supervised learning and physics-informed self-supervised training strategies. Comparative evaluations show that the proposed GGNN consistently outperforms prior GNN-based surrogates, achieving predictions closely aligned with Newton--Raphson solutions. By embedding operational constraints directly into the architecture and loss function, the model ensures physical consistency and delivers a lightweight, accurate, and scalable tool for real-time grid operations.
Graph-Based Deep Learning for Component Segmentation of Maize Plants	2025-07-02	Show In precision agriculture, one of the most important tasks when exploring crop production is identifying individual plant components. There are several attempts to accomplish this task by the use of traditional 2D imaging, 3D reconstructions, and Convolutional Neural Networks (CNN). However, they have several drawbacks when processing 3D data and identifying individual plant components. Therefore, in this work, we propose a novel Deep Learning architecture to detect components of individual plants on Light Detection and Ranging (LiDAR) 3D Point Cloud (PC) data sets. This architecture is based on the concept of Graph Neural Networks (GNN), and feature enhancing with Principal Component Analysis (PCA). For this, each point is taken as a vertex and by the use of a K-Nearest Neighbors (KNN) layer, the edges are established, thus representing the 3D PC data set. Subsequently, Edge-Conv layers are used to further increase the features of each point. Finally, Graph Attention Networks (GAT) are applied to classify visible phenotypic components of the plant, such as the leaf, stem, and soil. This study demonstrates that our graph-based deep learning approach enhances segmentation accuracy for identifying individual plant components, achieving percentages above 80% in the IoU average, thus outperforming other existing models based on point clouds.
Joint Power Control and Precoding for Cell-Free Massive MIMO Systems With Sparse Multi-Dimensional Graph Neural Networks	2025-07-02	Show Cell-free massive multiple-input multiple-output (CF mMIMO) has emerged as a prominent candidate for future networks due to its ability to significantly enhance spectral efficiency by eliminating inter-cell interference. However, its practical deployment faces considerable challenges, such as high computational complexity and the optimization of its complex processing. To address these challenges, this correspondence proposes a framework based on a sparse multi-dimensional graph neural network (SP-MDGNN), which sparsifies the connections between access points (APs) and user equipments (UEs) to significantly reduce computational complexity while maintaining high performance. In addition, the weighted minimum mean square error (WMMSE) algorithm is introduced as a comparative method to further analyze the trade-off between performance and complexity. Simulation results demonstrate that the sparse method achieves an optimal balance between performance and complexity, significantly reducing the computational complexity of the original MDGNN method while incurring only a slight performance degradation, providing insights for the practical deployment of CF mMIMO systems in large-scale network.	5 pages, 5 figures
MILP-SAT-GNN: Yet Another Neural SAT Solver	2025-07-02	Show We proposes a novel method that enables Graph Neural Networks (GNNs) to solve SAT problems by leveraging a technique developed for applying GNNs to Mixed Integer Linear Programming (MILP). Specifically, k-CNF formulae are mapped into MILP problems, which are then encoded as weighted bipartite graphs and subsequently fed into a GNN for training and testing. From a theoretical perspective: (i) we establish permutation and equivalence invariance results, demonstrating that the method produces outputs that are stable under reordering of clauses and variables; (ii) we identify a theoretical limitation, showing that for a class of formulae called foldable formulae, standard GNNs cannot always distinguish satisfiable from unsatisfiable instances; (iii) we prove a universal approximation theorem, establishing that with Random Node Initialization (RNI), the method can approximate SAT solving to arbitrary precision on finite datasets, that is, the GNN becomes approximately sound and complete on such datasets. Furthermore, we show that for unfoldable formulae, the same approximation guarantee can be achieved without the need for RNI. Finally, we conduct an experimental evaluation of our approach, which show that, despite the simplicity of the neural architecture, the method achieves promising results.
Vehicle-group-based Crash Risk Prediction and Interpretation on Highways	2025-07-01	Show Previous studies in predicting crash risks primarily associated the number or likelihood of crashes on a road segment with traffic parameters or geometric characteristics, usually neglecting the impact of vehicles' continuous movement and interactions with nearby vehicles. Recent technology advances, such as Connected and Automated Vehicles (CAVs) and Unmanned Aerial Vehicles (UAVs) are able to collect high-resolution trajectory data, which enables trajectory-based risk analysis. This study investigates a new vehicle group (VG) based risk analysis method and explores risk evolution mechanisms considering VG features. An impact-based vehicle grouping method is proposed to cluster vehicles into VGs by evaluating their responses to the erratic behaviors of nearby vehicles. The risk of a VG is aggregated based on the risk between each vehicle pair in the VG, measured by inverse Time-to-Collision (iTTC). A Logistic Regression and a Graph Neural Network (GNN) are then employed to predict VG risks using aggregated and disaggregated VG information. Both methods achieve excellent performance with AUC values exceeding 0.93. For the GNN model, GNNExplainer with feature perturbation is applied to identify critical individual vehicle features and their directional impact on VG risks. Overall, this research contributes a new perspective for identifying, predicting, and interpreting traffic risks.	Accep... Accepted and published in IEEE Transactions on Intelligent Transportation Systems, vol. 26, no. 6, pp. 7807-7818, June 2025. DOI: 10.1109/TITS.2025.3556543
RaGNNarok: A Light-Weight Graph Neural Network for Enhancing Radar Point Clouds on Unmanned Ground Vehicles	2025-07-01	Show Low-cost indoor mobile robots have gained popularity with the increasing adoption of automation in homes and commercial spaces. However, existing lidar and camera-based solutions have limitations such as poor performance in visually obscured environments, high computational overhead for data processing, and high costs for lidars. In contrast, mmWave radar sensors offer a cost-effective and lightweight alternative, providing accurate ranging regardless of visibility. However, existing radar-based localization suffers from sparse point cloud generation, noise, and false detections. Thus, in this work, we introduce RaGNNarok, a real-time, lightweight, and generalizable graph neural network (GNN)-based framework to enhance radar point clouds, even in complex and dynamic environments. With an inference time of just 7.3 ms on the low-cost Raspberry Pi 5, RaGNNarok runs efficiently even on such resource-constrained devices, requiring no additional computational resources. We evaluate its performance across key tasks, including localization, SLAM, and autonomous navigation, in three different environments. Our results demonstrate strong reliability and generalizability, making RaGNNarok a robust solution for low-cost indoor mobile robots.	8 pag... 8 pages, accepted by IROS 2025
ParticleFormer: A 3D Point Cloud World Model for Multi-Object, Multi-Material Robotic Manipulation	2025-07-01	Show 3D world models (i.e., learning-based 3D dynamics models) offer a promising approach to generalizable robotic manipulation by capturing the underlying physics of environment evolution conditioned on robot actions. However, existing 3D world models are primarily limited to single-material dynamics using a particle-based Graph Neural Network model, and often require time-consuming 3D scene reconstruction to obtain 3D particle tracks for training. In this work, we present ParticleFormer, a Transformer-based point cloud world model trained with a hybrid point cloud reconstruction loss, supervising both global and local dynamics features in multi-material, multi-object robot interactions. ParticleFormer captures fine-grained multi-object interactions between rigid, deformable, and flexible materials, trained directly from real-world robot perception data without an elaborate scene reconstruction. We demonstrate the model's effectiveness both in 3D scene forecasting tasks, and in downstream manipulation tasks using a Model Predictive Control (MPC) policy. In addition, we extend existing dynamics learning benchmarks to include diverse multi-material, multi-object interaction scenarios. We validate our method on six simulation and three real-world experiments, where it consistently outperforms leading baselines by achieving superior dynamics prediction accuracy and less rollout error in downstream visuomotor tasks. Experimental videos are available at https://particleformer.github.io/.
Understanding Generalization in Node and Link Prediction	2025-07-01	Show Using message-passing graph neural networks (MPNNs) for node and link prediction is crucial in various scientific and industrial domains, which has led to the development of diverse MPNN architectures. Besides working well in practical settings, their ability to generalize beyond the training set remains poorly understood. While some studies have explored MPNNs' generalization in graph-level prediction tasks, much less attention has been given to node- and link-level predictions. Existing works often rely on unrealistic i.i.d.@ assumptions, overlooking possible correlations between nodes or links, and assuming fixed aggregation and impractical loss functions while neglecting the influence of graph structure. In this work, we introduce a unified framework to analyze the generalization properties of MPNNs in inductive and transductive node and link prediction settings, incorporating diverse architectural parameters and loss functions and quantifying the influence of graph structure. Additionally, our proposed generalization framework can be applied beyond graphs to any classification task under the inductive or transductive setting. Our empirical study supports our theoretical insights, deepening our understanding of MPNNs' generalization capabilities in these tasks.	arXiv... arXiv admin note: text overlap with arXiv:2412.07106
NN-Former: Rethinking Graph Structure in Neural Architecture Representation	2025-07-01	Show The growing use of deep learning necessitates efficient network design and deployment, making neural predictors vital for estimating attributes such as accuracy and latency. Recently, Graph Neural Networks (GNNs) and transformers have shown promising performance in representing neural architectures. However, each of both methods has its disadvantages. GNNs lack the capabilities to represent complicated features, while transformers face poor generalization when the depth of architecture grows. To mitigate the above issues, we rethink neural architecture topology and show that sibling nodes are pivotal while overlooked in previous research. We thus propose a novel predictor leveraging the strengths of GNNs and transformers to learn the enhanced topology. We introduce a novel token mixer that considers siblings, and a new channel mixer named bidirectional graph isomorphism feed-forward network. Our approach consistently achieves promising performance in both accuracy and latency prediction, providing valuable insights for learning Directed Acyclic Graph (DAG) topology. The code is available at https://github.com/XuRuihan/NNFormer.	Accep... Accepted to CVPR 2025. Code is avaiable at https://github.com/XuRuihan/NNFormer
Studying and Improving Graph Neural Network-based Motif Estimation	2025-07-01	Show Graph Neural Networks (GNNs) are a predominant method for graph representation learning. However, beyond subgraph frequency estimation, their application to network motif significance-profile (SP) prediction remains under-explored, with no established benchmarks in the literature. We propose to address this problem, framing SP estimation as a task independent of subgraph frequency estimation. Our approach shifts from frequency counting to direct SP estimation and modulates the problem as multitarget regression. The reformulation is optimised for interpretability, stability and scalability on large graphs. We validate our method using a large synthetic dataset and further test it on real-world graphs. Our experiments reveal that 1-WL limited models struggle to make precise estimations of SPs. However, they can generalise to approximate the graph generation processes of networks by comparing their predicted SP with the ones originating from synthetic generators. This first study on GNN-based motif estimation also hints at how using direct SP estimation can help go past the theoretical limitations that motif estimation faces when performed through subgraph counting.	This ... This manuscript represents a revised version from the paper on https://openreview.net/forum?id=PZVVOeu6xx. Still a work in progress. Comments are welcome! 23 pages (12 main text + references), 9 figures, 5 tables. (First update: Fix broken links, references and text review.)
Neural Augmented Kalman Filters for Road Network assisted GNSS positioning	2025-07-01	Show The Global Navigation Satellite System (GNSS) provides critical positioning information globally, but its accuracy in dense urban environments is often compromised by multipath and non-line-of-sight errors. Road network data can be used to reduce the impact of these errors and enhance the accuracy of a positioning system. Previous works employing road network data are either limited to offline applications, or rely on Kalman Filter (KF) heuristics with little flexibility and robustness. We instead propose training a Temporal Graph Neural Network (TGNN) to integrate road network information into a KF. The TGNN is designed to predict the correct road segment and its associated uncertainty to be used in the measurement update step of the KF. We validate our approach with real-world GNSS data and open-source road networks, observing a 29% decrease in positioning error for challenging scenarios compared to a GNSS-only KF. To the best of our knowledge, ours is the first deep learning-based approach jointly employing road network data and GNSS measurements to determine the user position on Earth.	Accep... Accepted to ICML 2025 workshop ML4Wireless
Cooperative Sheaf Neural Networks	2025-07-01	Show Sheaf diffusion has recently emerged as a promising design pattern for graph representation learning due to its inherent ability to handle heterophilic data and avoid oversmoothing. Meanwhile, cooperative message passing has also been proposed as a way to enhance the flexibility of information diffusion by allowing nodes to independently choose whether to propagate/gather information from/to neighbors. A natural question ensues: is sheaf diffusion capable of exhibiting this cooperative behavior? Here, we provide a negative answer to this question. In particular, we show that existing sheaf diffusion methods fail to achieve cooperative behavior due to the lack of message directionality. To circumvent this limitation, we introduce the notion of cellular sheaves over directed graphs and characterize their in- and out-degree Laplacians. We leverage our construction to propose Cooperative Sheaf Neural Networks (CSNNs). Theoretically, we characterize the receptive field of CSNN and show it allows nodes to selectively attend (listen) to arbitrarily far nodes while ignoring all others in their path, potentially mitigating oversquashing. Our experiments show that CSNN presents overall better performance compared to prior art on sheaf diffusion as well as cooperative graph neural networks.
Rotational Sampling: A Plug-and-Play Encoder for Rotation-Invariant 3D Molecular GNNs	2025-07-01	Show Graph neural networks (GNNs) have achieved remarkable success in molecular property prediction. However, traditional graph representations struggle to effectively encode the inherent 3D spatial structures of molecules, as molecular orientations in 3D space introduce significant variability, severely limiting model generalization and robustness. Existing approaches primarily focus on rotation-invariant and rotation-equivariant methods. Invariant methods often rely heavily on prior knowledge and lack sufficient generalizability, while equivariant methods suffer from high computational costs. To address these limitations, this paper proposes a novel plug-and-play 3D encoding module leveraging rotational sampling. By computing the expectation over the SO(3) rotational group, the method naturally achieves approximate rotational invariance. Furthermore, by introducing a carefully designed post-alignment strategy, strict invariance can be achieved without compromising performance. Experimental evaluations on the QM9 and C10 Datasets demonstrate superior predictive accuracy, robustness, and generalization performance compared to existing methods. Moreover, the proposed approach maintains low computational complexity and enhanced interpretability, providing a promising direction for efficient and effective handling of 3D molecular information in drug discovery and material design.
An Automatic Graph Construction Framework based on Large Language Models for Recommendation	2025-07-01	Show Graph neural networks (GNNs) have emerged as state-of-the-art methods to learn from graph-structured data for recommendation. However, most existing GNN-based recommendation methods focus on the optimization of model structures and learning strategies based on pre-defined graphs, neglecting the importance of the graph construction stage. Earlier works for graph construction usually rely on speciffic rules or crowdsourcing, which are either too simplistic or too labor-intensive. Recent works start to utilize large language models (LLMs) to automate the graph construction, in view of their abundant open-world knowledge and remarkable reasoning capabilities. Nevertheless, they generally suffer from two limitations: (1) invisibility of global view (e.g., overlooking contextual information) and (2) construction inefficiency. To this end, we introduce AutoGraph, an automatic graph construction framework based on LLMs for recommendation. Specifically, we first use LLMs to infer the user preference and item knowledge, which is encoded as semantic vectors. Next, we employ vector quantization to extract the latent factors from the semantic vectors. The latent factors are then incorporated as extra nodes to link the user/item nodes, resulting in a graph with in-depth global-view semantics. We further design metapath-based message aggregation to effectively aggregate the semantic and collaborative information. The framework is model-agnostic and compatible with different backbone models. Extensive experiments on three real-world datasets demonstrate the efficacy and efffciency of AutoGraph compared to existing baseline methods. We have deployed AutoGraph in Huawei advertising platform, and gain a 2.69% improvement on RPM and a 7.31% improvement on eCPM in the online A/B test. Currently AutoGraph has been used as the main trafffc model, serving hundreds of millions of people.	Accepted by KDD'25
A Recipe for Causal Graph Regression: Confounding Effects Revisited	2025-07-01	Show Through recognizing causal subgraphs, causal graph learning (CGL) has risen to be a promising approach for improving the generalizability of graph neural networks under out-of-distribution (OOD) scenarios. However, the empirical successes of CGL techniques are mostly exemplified in classification settings, while regression tasks, a more challenging setting in graph learning, are overlooked. We thus devote this work to tackling causal graph regression (CGR); to this end we reshape the processing of confounding effects in existing CGL studies, which mainly deal with classification. Specifically, we reflect on the predictive power of confounders in graph-level regression, and generalize classification-specific causal intervention techniques to regression through a lens of contrastive learning. Extensive experiments on graph OOD benchmarks validate the efficacy of our proposals for CGR. The model implementation and the code are provided on https://github.com/causal-graph/CGR.	ICML 2025 accepted
Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings	2025-06-30	Show Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generative models simplify atomic detail or ignore conformational diversity altogether. We present latent diffusion for full protein generation (LD-FPG), a framework that constructs complete all-atom protein structures, including every side-chain heavy atom, directly from molecular dynamics (MD) trajectories. LD-FPG employs a Chebyshev graph neural network (ChebNet) to obtain low-dimensional latent embeddings of protein conformations, which are processed using three pooling strategies: blind, sequential and residue-based. A diffusion model trained on these latent representations generates new samples that a decoder, optionally regularized by dihedral-angle losses, maps back to Cartesian coordinates. Using D2R-MD, a 2-microsecond MD trajectory (12 000 frames) of the human dopamine D2 receptor in a membrane environment, the sequential and residue-based pooling strategy reproduces the reference ensemble with high structural fidelity (all-atom lDDT of approximately 0.7; C-alpha-lDDT of approximately 0.8) and recovers backbone and side-chain dihedral-angle distributions with a Jensen-Shannon divergence of less than 0.03 compared to the MD data. LD-FPG thereby offers a practical route to system-specific, all-atom ensemble generation for large proteins, providing a promising tool for structure-based therapeutic design on complex, dynamic targets. The D2R-MD dataset and our implementation are freely available to facilitate further research.	10 pa... 10 pages (main text), 4 figures, 2 tables. Submitted to NeurIPS 2025. Code and data are publicly available
Bridging Theory and Practice in Link Representation with Graph Neural Networks	2025-06-30	Show Graph Neural Networks (GNNs) are widely used to compute representations of node pairs for downstream tasks such as link prediction. Yet, theoretical understanding of their expressive power has focused almost entirely on graph-level representations. In this work, we shift the focus to links and provide the first comprehensive study of GNN expressiveness in link representation. We introduce a unifying framework, the $k_\phi$-$k_\rho$-$m$ framework, that subsumes existing message-passing link models and enables formal expressiveness comparisons. Using this framework, we derive a hierarchy of state-of-the-art methods and offer theoretical tools to analyze future architectures. To complement our analysis, we propose a synthetic evaluation protocol comprising the first benchmark specifically designed to assess link-level expressiveness. Finally, we ask: does expressiveness matter in practice? We use a graph symmetry metric that quantifies the difficulty of distinguishing links and show that while expressive models may underperform on standard benchmarks, they significantly outperform simpler ones as symmetry increases, highlighting the need for dataset-aware model selection.
Graph Neural Networks in Wind Power Forecasting	2025-06-30	Show We study the applicability of GNNs to the problem of wind energy forecasting. We find that certain architectures achieve performance comparable to our best CNN-based benchmark. The study is conducted on three wind power facilities using five years of historical data. Numerical Weather Prediction (NWP) variables were used as predictors, and models were evaluated on a 24 to 36 hour ahead test horizon.
Z-REx: Human-Interpretable GNN Explanations for Real Estate Recommendations	2025-06-30	Show Transparency and interpretability are crucial for enhancing customer confidence and user engagement, especially when dealing with black-box Machine Learning (ML)-based recommendation systems. Modern recommendation systems leverage Graph Neural Network (GNN) due to their ability to produce high-quality recommendations in terms of both relevance and diversity. Therefore, the explainability of GNN is especially important for Link Prediction (LP) tasks since recommending relevant items can be viewed as predicting links between users and items. GNN explainability has been a well-studied field, but existing methods primarily focus on node or graph-level tasks, leaving a gap in LP explanation techniques. This work introduces Z-REx, a GNN explanation framework designed explicitly for heterogeneous link prediction tasks. Z-REx utilizes structural and attribute perturbation to identify critical substructures and important features while reducing the search space by leveraging domain-specific knowledge. In our experimentation, we show the efficacy of Z-REx in generating contextually relevant and human-interpretable explanations for ZiGNN, a GNN-based recommendation engine, using a real-world real-estate dataset from Zillow Group, Inc. We compare against State-of-The-Art (SOTA) GNN explainers to show Z-REx outperforms them by 61% in the Fidelity metric by producing superior human-interpretable explanations.	Accep... Accepted to be published in KDD Workshop in Machine Learning on Graphs in the Era of Generative Artificial Intelligence (MLoG-GenAI@KDD) 2025
NeuralOM: Neural Ocean Model for Subseasonal-to-Seasonal Simulation	2025-06-30	Show Accurate Subseasonal-to-Seasonal (S2S) ocean simulation is critically important for marine research, yet remains challenging due to its substantial thermal inertia and extended time delay. Machine learning (ML)-based models have demonstrated significant advancements in simulation accuracy and computational efficiency compared to traditional numerical methods. Nevertheless, a significant limitation of current ML models for S2S ocean simulation is their inadequate incorporation of physical consistency and the slow-changing properties of the ocean system. In this work, we propose a neural ocean model (NeuralOM) for S2S ocean simulation with a multi-scale interactive graph neural network to emulate diverse physical phenomena associated with ocean systems effectively. Specifically, we propose a multi-stage framework tailored to model the ocean's slowly changing nature. Additionally, we introduce a multi-scale interactive messaging module to capture complex dynamical behaviors, such as gradient changes and multiplicative coupling relationships inherent in ocean dynamics. Extensive experimental evaluations confirm that our proposed NeuralOM outperforms state-of-the-art models in S2S and extreme event simulation. The codes are available at https://github.com/YuanGao-YG/NeuralOM.
When GNNs Met a Word Equations Solver: Learning to Rank Equations (Extended Technical Report)	2025-06-30	Show Nielsen transformation is a standard approach for solving word equations: by repeatedly splitting equations and applying simplification steps, equations are rewritten until a solution is reached. When solving a conjunction of word equations in this way, the performance of the solver will depend considerably on the order in which equations are processed. In this work, the use of Graph Neural Networks (GNNs) for ranking word equations before and during the solving process is explored. For this, a novel graph-based representation for word equations is presented, preserving global information across conjuncts, enabling the GNN to have a holistic view during ranking. To handle the variable number of conjuncts, three approaches to adapt a multi-classification task to the problem of ranking equations are proposed. The training of the GNN is done with the help of minimum unsatisfiable subsets (MUSes) of word equations. The experimental results show that, compared to state-of-the-art string solvers, the new framework solves more problems in benchmarks where each variable appears at most once in each equation.
Calibrating Graph Neural Networks with Wavelet-Aware Temperature Scaling	2025-06-30	Show Graph Neural Networks (GNNs) have demonstrated strong predictive performance on relational data; however, their confidence estimates often misalign with actual predictive correctness, posing significant limitations for deployment in safety-critical settings. While existing graph-aware calibration methods seek to mitigate this limitation, they primarily depend on coarse one-hop statistics, such as neighbor-predicted confidence, or latent node embeddings, thereby neglecting the fine-grained structural heterogeneity inherent in graph topology. In this work, we propose Wavelet-Aware Temperature Scaling (WATS), a post-hoc calibration framework that assigns node-specific temperatures based on tunable heat-kernel graph wavelet features. Specifically, WATS harnesses the scalability and topology sensitivity of graph wavelets to refine confidence estimates, all without necessitating model retraining or access to neighboring logits or predictions. Extensive evaluations across seven benchmark datasets with varying graph structures and two GNN backbones demonstrate that WATS achieves the lowest Expected Calibration Error (ECE) among all compared methods, outperforming both classical and graph-specific baselines by up to 42.3% in ECE and reducing calibration variance by 17.24% on average compared with graph-specific methods. Moreover, WATS remains computationally efficient, scaling well across graphs of diverse sizes and densities. Code will be released based on publication.
Adaptive Supergeo Design: A Scalable Framework for Geographic Marketing Experiments	2025-06-30	Show Geographic experiments are a gold-standard for measuring incremental return on ad spend (iROAS) at scale, yet their design is challenging: the unit count is small, heterogeneity is large, and the optimal Supergeo partitioning problem is NP-hard. We introduce Adaptive Supergeo Design (ASD), a two-stage framework that renders Supergeo designs practical for thousands of markets. A bespoke graph-neural network first learns geo-embeddings and proposes a concise candidate set of 'supergeos'; a CP-SAT solver then selects a partition that balances both baseline outcomes and pre-treatment covariates believed to modify the treatment effect. We prove that ASD's objective value is within (1+epsilon) of the global optimum under mild community-structure assumptions. In simulations with up to 1,000 Designated Market Areas ASD completes in minutes on standard hardware, retains every media dollar, and cuts iROAS bias substantively relative to existing methods. ASD therefore turns geo-lift testing into a routine, scalable component of media planning while preserving statistical rigour.
CPT: Competence-progressive Training Strategy for Few-shot Node Classification	2025-06-30	Show Graph Neural Networks (GNNs) have made significant advancements in node classification, but their success relies on sufficient labeled nodes per class in the training data. Real-world graph data often exhibits a long-tail distribution with sparse labels, emphasizing the importance of GNNs' ability in few-shot node classification, which entails categorizing nodes with limited data. Traditional episodic meta-learning approaches have shown promise in this domain, but they face an inherent limitation: it might lead the model to converge to suboptimal solutions because of random and uniform task assignment, ignoring task difficulty levels. This could lead the meta-learner to face complex tasks too soon, hindering proper learning. Ideally, the meta-learner should start with simple concepts and advance to more complex ones, like human learning. So, we introduce CPT, a novel two-stage curriculum learning method that aligns task difficulty with the meta-learner's progressive competence, enhancing overall performance. Specifically, in CPT's initial stage, the focus is on simpler tasks, fostering foundational skills for engaging with complex tasks later. Importantly, the second stage dynamically adjusts task difficulty based on the meta-learner's growing competence, aiming for optimal knowledge acquisition. Extensive experiments on popular node classification datasets demonstrate significant improvements of our strategy over existing methods.	APWEB-WAIM 2025
Visual Re-Ranking with Non-Visual Side Information	2025-06-30	Show The standard approach for visual place recognition is to use global image descriptors to retrieve the most similar database images for a given query image. The results can then be further improved with re-ranking methods that re-order the top scoring images. However, existing methods focus on re-ranking based on the same image descriptors that were used for the initial retrieval, which we argue provides limited additional signal. In this work we propose Generalized Contextual Similarity Aggregation (GCSA), which is a graph neural network-based re-ranking method that, in addition to the visual descriptors, can leverage other types of available side information. This can for example be other sensor data (such as signal strength of nearby WiFi or BlueTooth endpoints) or geometric properties such as camera poses for database images. In many applications this information is already present or can be acquired with low effort. Our architecture leverages the concept of affinity vectors to allow for a shared encoding of the heterogeneous multi-modal input. Two large-scale datasets, covering both outdoor and indoor localization scenarios, are utilized for training and evaluation. In experiments we show significant improvement not only on image retrieval metrics, but also for the downstream visual localization task.	Accep... Accepted at Scandinavian Conference on Image Analysis (SCIA) 2025
RegionGCN: Spatial-Heterogeneity-Aware Graph Convolutional Networks	2025-06-30	Show Modeling spatial heterogeneity in the data generation process is essential for understanding and predicting geographical phenomena. Despite their prevalence in geospatial tasks, neural network models usually assume spatial stationarity, which could limit their performance in the presence of spatial process heterogeneity. By allowing model parameters to vary over space, several approaches have been proposed to incorporate spatial heterogeneity into neural networks. However, current geographically weighting approaches are ineffective on graph neural networks, yielding no significant improvement in prediction accuracy. We assume the crux lies in the over-fitting risk brought by a large number of local parameters. Accordingly, we propose to model spatial process heterogeneity at the regional level rather than at the individual level, which largely reduces the number of spatially varying parameters. We further develop a heuristic optimization procedure to learn the region partition adaptively in the process of model training. Our proposed spatial-heterogeneity-aware graph convolutional network, named RegionGCN, is applied to the spatial prediction of county-level vote share in the 2016 US presidential election based on socioeconomic attributes. Results show that RegionGCN achieves significant improvement over the basic and geographically weighted GCNs. We also offer an exploratory analysis tool for the spatial variation of non-linear relationships through ensemble learning of regional partitions from RegionGCN. Our work contributes to the practice of Geospatial Artificial Intelligence (GeoAI) in tackling spatial heterogeneity.	29 pages, 6 figures
Strategic Counterfactual Modeling of Deep-Target Airstrike Systems via Intervention-Aware Spatio-Causal Graph Networks	2025-06-30	Show This study addresses the lack of structured causal modeling between tactical strike behavior and strategic delay in current strategic-level simulations, particularly the structural bottlenecks in capturing intermediate variables within the "resilience - nodal suppression - negotiation window" chain. We propose the Intervention-Aware Spatio-Temporal Graph Neural Network (IA-STGNN), a novel framework that closes the causal loop from tactical input to strategic delay output. The model integrates graph attention mechanisms, counterfactual simulation units, and spatial intervention node reconstruction to enable dynamic simulations of strike configurations and synchronization strategies. Training data are generated from a multi-physics simulation platform (GEANT4 + COMSOL) under NIST SP 800-160 standards, ensuring structural traceability and policy-level validation. Experimental results demonstrate that IA-STGNN significantly outperforms baseline models (ST-GNN, GCN-LSTM, XGBoost), achieving a 12.8 percent reduction in MAE and 18.4 percent increase in Top-5 percent accuracy, while improving causal path consistency and intervention stability. IA-STGNN enables interpretable prediction of strategic delay and supports applications such as nuclear deterrence simulation, diplomatic window assessment, and multi-strategy optimization, providing a structured and transparent AI decision-support mechanism for high-level policy modeling.	This ... This paper proposes the first closed-loop causal modeling framework (IA-STGNN) that links tactical strike variables to strategic delay outcomes via graph neural networks with counterfactual reasoning
Data Filtering for Genetic Perturbation Prediction	2025-06-29	Show Genomic studies, including CRISPR-based PerturbSeq analyses, face a vast hypothesis space, while gene perturbations remain costly and time-consuming. Gene expression models based on graph neural networks are trained to predict the outcomes of gene perturbations to facilitate such experiments. Active learning methods are often employed to train these models due to the cost of the genomic experiments required to build the training set. However, poor model initialization in active learning can result in suboptimal early selections, wasting time and valuable resources. While typical active learning mitigates this issue over many iterations, the limited number of experimental cycles in genomic studies exacerbates the risk. To this end, we propose graph-based data filtering as an alternative. Unlike active learning, data filtering selects the gene perturbations before training, meaning it is free of bias due to random initialization and initial random selection. Moreover, reducing the iterations between the wet lab and the model provides several operational advantages resulting in significant acceleration. The proposed methods are motivated by theoretical studies of graph neural network generalization. The criteria are defined over the input graph and are optimized with submodular maximization. We compare them empirically to baselines and active learning methods that are state-of-the-art. The results demonstrate that graph-based data filtering achieves comparable accuracy while alleviating the aforementioned risks.	21 pages
RPHunter: Unveiling Rug Pull Schemes in Crypto Token via Code-and-Transaction Fusion Analysis	2025-06-29	Show Rug pull scams have emerged as a persistent threat to cryptocurrency, causing significant financial losses. A typical scenario involves scammers deploying honeypot contracts to attract investments, restricting token sales, and draining the funds, which leaves investors with worthless tokens. Current methods either rely on predefined patterns to detect code risks or utilize statistical transaction data to train detection models. However, real-world Rug Pull schemes often involve a complex interplay between malicious code and suspicious transaction behaviors. These methods, which solely focus on one aspect, fall short in detecting such schemes effectively. In this paper, we propose RPHunter, a novel technique that integrates code and transaction for Rug Pull detection. First, RPHunter establishes declarative rules and performs flow analysis to extract code risk information, further constructing a semantic risk code graph (SRCG). Meanwhile, to leverage transaction information, RPHunter formulates dynamic token transaction activities as a token flow behavior graph (TFBG) in which nodes and edges are characterized from network structure and market manipulation perspectives. Finally, RPHunter employs graph neural networks to extract complementary features from SRCG and TFBG, integrating them through an attention fusion model to enhance the detection of Rug Pull. We manually analyzed 645 Rug Pull incidents from code and transaction aspects and constructed a ground-truth dataset. We evaluated RPHunter on our dataset, achieving a precision of 95.3%, a recall of 93.8% and an F1 score of 94.5%, which highlights superior performance compared to existing methods. Furthermore, when applied to the real-world scenarios, RPHunter has identified 4801 Rug Pull tokens, achieving a precision of 90.7%.
Double-Diffusion: Diffusion Conditioned Diffusion Probabilistic Model For Air Quality Prediction	2025-06-29	Show Air quality prediction is a challenging forecasting task due to its spatio-temporal complexity and the inherent dynamics as well as uncertainty. Most of the current models handle these two challenges by applying Graph Neural Networks or known physics principles, and quantifying stochasticity through probabilistic networks like Diffusion models. Nevertheless, finding the right balancing point between the certainties and uncertainties remains an open question. Therefore, we propose Double-Diffusion, a novel diffusion probabilistic model that harnesses the power of known physics to guide air quality forecasting with stochasticity. To the best of our knowledge, while precedents have been made of using conditional diffusion models to predict air pollution, this is the first attempt to use physics as a conditional generative approach for air quality prediction. Along with a sampling strategy adopted from image restoration and a new denoiser architecture, Double-Diffusion ranks first in most evaluation scenarios across two real-life datasets compared with other probabilistic models, it also cuts inference time by 50% to 30% while enjoying an increase between 3-12% in Continuous Ranked Probabilistic Score (CRPS).
Prediction Gaps as Pathways to Explanation: Rethinking Educational Outcomes through Differences in Model Performance	2025-06-28	Show Social contexts -- such as families, schools, and neighborhoods -- shape life outcomes. The key question is not simply whether they matter, but rather for whom and under what conditions. Here, we argue that prediction gaps -- differences in predictive performance between statistical models of varying complexity -- offer a pathway for identifying surprising empirical patterns (i.e., not captured by simpler models) which highlight where theories succeed or fall short. Using population-scale administrative data from the Netherlands, we compare logistic regression, gradient boosting, and graph neural networks to predict university completion using early-life social contexts. Overall, prediction gaps are small, suggesting that previously identified indicators, particularly parental status, capture most measurable variation in educational attainment. However, gaps are larger for girls growing up without fathers -- suggesting that the effects of social context for these groups go beyond simple models in line with sociological theory. Our paper shows the potential of prediction methods to support sociological explanation.
Missing-Modality-Aware Graph Neural Network for Cancer Classification	2025-06-28	Show A key challenge in learning from multimodal biological data is missing modalities, where all data from some modalities are missing for some patients. Current fusion methods address this by excluding patients with missing modalities, imputing missing modalities, or making predictions directly with partial modalities. However, they often struggle with diverse missing-modality patterns and the exponential growth of the number of such patterns as the number of modalities increases. To address these limitations, we propose MAGNET (Missing-modality-Aware Graph neural NETwork) for direct prediction with partial modalities, which introduces a patient-modality multi-head attention mechanism to fuse lower-dimensional modality embeddings based on their importance and missingness. MAGNET's complexity increases linearly with the number of modalities while adapting to missing-pattern variability. To generate predictions, MAGNET further constructs a patient graph with fused multimodal embeddings as node features and the connectivity determined by the modality missingness, followed by a conventional graph neural network. Experiments on three public multiomics datasets for cancer classification, with real-world instead of artificial missingness, show that MAGNET outperforms the state-of-the-art fusion methods. The data and code are available at https://github.com/SinaTabakhi/MAGNET.	15 pages, 7 figures
Graph Contrastive Learning with Low-Rank Regularization and Low-Rank Attention for Noisy Node Classification	2025-06-28	Show Graph Neural Networks (GNNs) have achieved remarkable success in learning node representations and have shown strong performance in tasks such as node classification. However, recent findings indicate that the presence of noise in real-world graph data can substantially impair the effectiveness of GNNs. To address this challenge, we introduce a robust and innovative node representation learning method named Graph Contrastive Learning with Low-Rank Regularization, or GCL-LRR, which follows a two-stage transductive learning framework for node classification. In the first stage, the GCL-LRR encoder is optimized through prototypical contrastive learning while incorporating a low-rank regularization objective. In the second stage, the representations generated by GCL-LRR are employed by a linear transductive classifier to predict the labels of unlabeled nodes within the graph. Our GCL-LRR is inspired by the Low Frequency Property (LFP) of the graph data and its labels, and it is also theoretically motivated by our sharp generalization bound for transductive learning. To the best of our knowledge, our theoretical result is among the first to theoretically demonstrate the advantage of low-rank regularization in transductive learning, which is also supported by strong empirical results. To further enhance the performance of GCL-LRR, we present an improved model named GCL-LR-Attention, which incorporates a novel LR-Attention layer into GCL-LRR. GCL-LR-Attention reduces the kernel complexity of GCL-LRR and contributes to a tighter generalization bound, leading to improved performance. Extensive evaluations on standard benchmark datasets evidence the effectiveness and robustness of both GCL-LRR and GCL-LR-Attention in learning meaningful node representations. The code is available at https://github.com/Statistical-Deep-Learning/GCL-LR-Attention.
Convergent Privacy Framework with Contractive GNN Layers for Multi-hop Aggregations	2025-06-28	Show Differential privacy (DP) has been integrated into graph neural networks (GNNs) to protect sensitive structural information, e.g., edges, nodes, and associated features across various applications. A common approach is to perturb the message-passing process, which forms the core of most GNN architectures. However, existing methods typically incur a privacy cost that grows linearly with the number of layers (Usenix Security'23), ultimately requiring excessive noise to maintain a reasonable privacy level. This limitation becomes particularly problematic when deep GNNs are necessary to capture complex and long-range interactions in graphs. In this paper, we theoretically establish that the privacy budget can converge with respect to the number of layers by applying privacy amplification techniques to the message-passing process, exploiting the contractive properties inherent to standard GNN operations. Motivated by this analysis, we propose a simple yet effective Contractive Graph Layer (CGL) that ensures the contractiveness required for theoretical guarantees while preserving model utility. Our framework, CARIBOU, supports both training and inference, equipped with a contractive aggregation module, a privacy allocation module, and a privacy auditing module. Experimental evaluations demonstrate that CARIBOU significantly improves the privacy-utility trade-off and achieves superior performance in privacy auditing tasks.	23 pages
DistShap: Scalable GNN Explanations with Distributed Shapley Values	2025-06-27	Show With the growing adoption of graph neural networks (GNNs), explaining their predictions has become increasingly important. However, attributing predictions to specific edges or features remains computationally expensive. For example, classifying a node with 100 neighbors using a 3-layer GNN may involve identifying important edges from millions of candidates contributing to the prediction. To address this challenge, we propose DistShap, a parallel algorithm that distributes Shapley value-based explanations across multiple GPUs. DistShap operates by sampling subgraphs in a distributed setting, executing GNN inference in parallel across GPUs, and solving a distributed least squares problem to compute edge importance scores. DistShap outperforms most existing GNN explanation methods in accuracy and is the first to scale to GNN models with millions of features by using up to 128 GPUs on the NERSC Perlmutter supercomputer.	12 pages
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration	2025-06-27	Show Graph Neural Network (GNN) potentials relying on chemical locality offer near-quantum mechanical accuracy at significantly reduced computational costs. Message-passing GNNs model interactions beyond their immediate neighborhood by propagating local information between neighboring particles while remaining effectively local. However, locality precludes modeling long-range effects critical to many real-world systems, such as charge transfer, electrostatic interactions, and dispersion effects. In this work, we propose the Charge Equilibration Layer for Long-range Interactions (CELLI) to address the challenge of efficiently modeling non-local interactions. This novel architecture generalizes the classical charge equilibration (Qeq) method to a model-agnostic building block for modern equivariant GNN potentials. Therefore, CELLI extends the capability of GNNs to model long-range interactions while providing high interpretability through explicitly modeled charges. On benchmark systems, CELLI achieves state-of-the-art results for strictly local models. CELLI generalizes to diverse datasets and large structures while providing high computational efficiency and robust predictions.
CoATA: Effective Co-Augmentation of Topology and Attribute for Graph Neural Networks	2025-06-27	Show Graph Neural Networks (GNNs) have garnered substantial attention due to their remarkable capability in learning graph representations. However, real-world graphs often exhibit substantial noise and incompleteness, which severely degrades the performance of GNNs. Existing methods typically address this issue through single-dimensional augmentation, focusing either on refining topology structures or perturbing node attributes, thereby overlooking the deeper interplays between the two. To bridge this gap, this paper presents CoATA, a dual-channel GNN framework specifically designed for the Co-Augmentation of Topology and Attribute. Specifically, CoATA first propagates structural signals to enrich and denoise node attributes. Then, it projects the enhanced attribute space into a node-attribute bipartite graph for further refinement or reconstruction of the underlying structure. Subsequently, CoATA introduces contrastive learning, leveraging prototype alignment and consistency constraints, to facilitate mutual corrections between the augmented and original graphs. Finally, extensive experiments on seven benchmark datasets demonstrate that the proposed CoATA outperforms eleven state-of-the-art baseline methods, showcasing its effectiveness in capturing the synergistic relationship between topology and attributes.	icmr
How do Probabilistic Graphical Models and Graph Neural Networks Look at Network Data?	2025-06-27	Show Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured data, but their inherent functioning is different. The question is how do they compare in capturing the information contained in networked datasets? We address this objective by solving a link prediction task and we conduct three main experiments, on both synthetic and real networks: one focuses on how PGMs and GNNs handle input features, while the other two investigate their robustness to noisy features and increasing heterophily of the graph. PGMs do not necessarily require features on nodes, while GNNs cannot exploit the network edges alone, and the choice of input features matters. We find that GNNs are outperformed by PGMs when input features are low-dimensional or noisy, mimicking many real scenarios where node attributes might be scalar or noisy. Then, we find that PGMs are more robust than GNNs when the heterophily of the graph is increased. Finally, to assess performance beyond prediction tasks, we also compare the two frameworks in terms of their computational complexity and interpretability.
Task-Agnostic Contrastive Pretraining for Relational Deep Learning	2025-06-27	Show Relational Deep Learning (RDL) is an emerging paradigm that leverages Graph Neural Network principles to learn directly from relational databases by representing them as heterogeneous graphs. However, existing RDL models typically rely on task-specific supervised learning, requiring training separate models for each predictive task, which may hamper scalability and reuse. In this work, we propose a novel task-agnostic contrastive pretraining approach for RDL that enables database-wide representation learning. For that aim, we introduce three levels of contrastive objectives$-$row-level, link-level, and context-level$-$designed to capture the structural and semantic heterogeneity inherent to relational data. We implement the respective pretraining approach through a modular RDL architecture and an efficient sampling strategy tailored to the heterogeneous database setting. Our preliminary results on standard RDL benchmarks demonstrate that fine-tuning the pretrained models measurably outperforms training from scratch, validating the promise of the proposed methodology in learning transferable representations for relational data.	arXiv... arXiv admin note: text overlap with arXiv:2506.22199
LLM as GNN: Graph Vocabulary Learning for Text-Attributed Graph Foundation Models	2025-06-27	Show Text-Attributed Graphs (TAGs), where each node is associated with text descriptions, are ubiquitous in real-world scenarios. They typically exhibit distinctive structure and domain-specific knowledge, motivating the development of a Graph Foundation Model (GFM) that generalizes across diverse graphs and tasks. Despite large efforts to integrate Large Language Models (LLMs) and Graph Neural Networks (GNNs) for TAGs, existing approaches suffer from decoupled architectures with two-stage alignment, limiting their synergistic potential. Even worse, existing methods assign out-of-vocabulary (OOV) tokens to graph nodes, leading to graph-specific semantics, token explosion, and incompatibility with task-oriented prompt templates, which hinders cross-graph and cross-task transferability. To address these challenges, we propose PromptGFM, a versatile GFM for TAGs grounded in graph vocabulary learning. PromptGFM comprises two key components: (1) Graph Understanding Module, which explicitly prompts LLMs to replicate the finest GNN workflow within the text space, facilitating seamless GNN-LLM integration and elegant graph-text alignment; (2) Graph Inference Module, which establishes a language-based graph vocabulary ensuring expressiveness, transferability, and scalability, enabling readable instructions for LLM fine-tuning. Extensive experiments demonstrate our superiority and transferability across diverse graphs and tasks. The code is available at this: https://github.com/agiresearch/PromptGFM.
MisinfoTeleGraph: Network-driven Misinformation Detection for German Telegram Messages	2025-06-27	Show Connectivity and message propagation are central, yet often underutilized, sources of information in misinformation detection -- especially on poorly moderated platforms such as Telegram, which has become a critical channel for misinformation dissemination, namely in the German electoral context. In this paper, we introduce Misinfo-TeleGraph, the first German-language Telegram-based graph dataset for misinformation detection. It includes over 5 million messages from public channels, enriched with metadata, channel relationships, and both weak and strong labels. These labels are derived via semantic similarity to fact-checks and news articles using M3-embeddings, as well as manual annotation. To establish reproducible baselines, we evaluate both text-only models and graph neural networks (GNNs) that incorporate message forwarding as a network structure. Our results show that GraphSAGE with LSTM aggregation significantly outperforms text-only baselines in terms of Matthews Correlation Coefficient (MCC) and F1-score. We further evaluate the impact of subscribers, view counts, and automatically versus human-created labels on performance, and highlight both the potential and challenges of weak supervision in this domain. This work provides a reproducible benchmark and open dataset for future research on misinformation detection in German-language Telegram networks and other low-moderation social platforms.
The Missing Link: Joint Legal Citation Prediction using Heterogeneous Graph Enrichment	2025-06-27	Show Legal systems heavily rely on cross-citations of legal norms as well as previous court decisions. Practitioners, novices and legal AI systems need access to these relevant data to inform appraisals and judgments. We propose a Graph-Neural-Network (GNN) link prediction model that can identify Case-Law and Case-Case citations with high proficiency through fusion of semantic and topological information. We introduce adapted relational graph convolutions operating on an extended and enriched version of the original citation graph that allow the topological integration of semantic meta-information. This further improves prediction by 3.1 points of average precision and by 8.5 points in data sparsity as well as showing robust performance over time and in challenging fully inductive prediction. Jointly learning and predicting case and norm citations achieves a large synergistic effect that improves case citation prediction by up to 4.7 points, at almost doubled efficiency.
Learning Distributed Safe Multi-Agent Navigation via Infinite-Horizon Optimal Graph Control	2025-06-27	Show Distributed multi-agent navigation faces inherent challenges due to the competing requirements of maintaining safety and achieving goal-directed behavior, particularly for agents with limited sensing range operating in unknown environments with dense obstacles. Existing approaches typically project predefined goal-reaching controllers onto control barrier function (CBF) constraints, often resulting in conservative and suboptimal trade-offs between safety and goal-reaching performance. We propose an infinite-horizon CBF-constrained optimal graph control formulation for distributed safe multi-agent navigation. By deriving the analytical solution structure, we develop a novel Hamilton-Jacobi-Bellman (HJB)-based learning framework to approximate the solution. In particular, our algorithm jointly learns a CBF and a distributed control policy, both parameterized by graph neural networks (GNNs), along with a value function that robustly guides agents toward their goals. Moreover, we introduce a state-dependent parameterization of Lagrange multipliers, enabling dynamic trade-offs between safety and performance. Unlike traditional short-horizon, quadratic programming-based CBF methods, our approach leverages long-horizon optimization to proactively avoid deadlocks and navigate complex environments more effectively. Extensive simulation results demonstrate substantial improvements in safety and task success rates across various agent dynamics, with strong scalability and generalization to large-scale teams in previously unseen environments. Real-world experiments using Crazyflie drone swarms on challenging antipodal position-swapping tasks further validate the practicality, generalizability, and robustness of the proposed HJB-GNN learning framework.
Transformers are Graph Neural Networks	2025-06-27	Show We establish connections between the Transformer architecture, originally introduced for natural language processing, and Graph Neural Networks (GNNs) for representation learning on graphs. We show how Transformers can be viewed as message passing GNNs operating on fully connected graphs of tokens, where the self-attention mechanism capture the relative importance of all tokens w.r.t. each-other, and positional encodings provide hints about sequential ordering or structure. Thus, Transformers are expressive set processing networks that learn relationships among input elements without being constrained by apriori graphs. Despite this mathematical connection to GNNs, Transformers are implemented via dense matrix operations that are significantly more efficient on modern hardware than sparse message passing. This leads to the perspective that Transformers are GNNs currently winning the hardware lottery.	This ... This paper is a technical version of an article in The Gradient at https://thegradient.pub/transformers-are-graph-neural-networks/
PQ-GCN: Enhancing Text Graph Question Classification with Phrase Features	2025-06-27	Show Effective question classification is crucial for AI-driven educational tools, enabling adaptive learning systems to categorize questions by skill area, difficulty level, and competence. It not only supports educational diagnostics and analytics but also enhances complex downstream tasks like information retrieval and question answering by associating questions with relevant categories. Traditional methods, often based on word embeddings and conventional classifiers, struggle to capture the nuanced relationships in question statements, leading to suboptimal performance. We propose a novel approach leveraging graph convolutional networks, named Phrase Question-Graph Convolutional Network (PQ-GCN). Through PQ-GCN, we evaluate the incorporation of phrase-based features to enhance classification performance on question datasets of various domains and characteristics. The proposed method, augmented with phrase-based features, outperform baseline graph-based methods in low-resource settings, and performs competitively against language model-based methods with a fraction of their parameter size. Our findings offer a possible solution for more context-aware, parameter-efficient question classification, bridging the gap between graph neural network research and its educational applications.
Multi-task parallelism for robust pre-training of graph foundation models on multi-source, multi-fidelity atomistic modeling data	2025-06-26	Show Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model's transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.	15 pa... 15 pages, 4 figures, 2 tables
Graph ODEs and Beyond: A Comprehensive Survey on Integrating Differential Equations with Graph Neural Networks	2025-06-26	Show Graph Neural Networks (GNNs) and differential equations (DEs) are two rapidly advancing areas of research that have shown remarkable synergy in recent years. GNNs have emerged as powerful tools for learning on graph-structured data, while differential equations provide a principled framework for modeling continuous dynamics across time and space. The intersection of these fields has led to innovative approaches that leverage the strengths of both, enabling applications in physics-informed learning, spatiotemporal modeling, and scientific computing. This survey aims to provide a comprehensive overview of the burgeoning research at the intersection of GNNs and DEs. We will categorize existing methods, discuss their underlying principles, and highlight their applications across domains such as molecular modeling, traffic prediction, and epidemic spreading. Furthermore, we identify open challenges and outline future research directions to advance this interdisciplinary field. A comprehensive paper list is provided at https://github.com/Emory-Melody/Awesome-Graph-NDEs. This survey serves as a resource for researchers and practitioners seeking to understand and contribute to the fusion of GNNs and DEs	Accep... Accepted by KDD 2025 Tutorial Track
Analysis of static and dynamic batching algorithms for graph neural networks	2025-06-26	Show Graph neural networks (GNN) have shown promising results for several domains such as materials science, chemistry, and the social sciences. GNN models often contain millions of parameters, and like other neural network (NN) models, are often fed only a fraction of the graphs that make up the training dataset in batches to update model parameters. The effect of batching algorithms on training time and model performance has been thoroughly explored for NNs but not yet for GNNs. We analyze two different batching algorithms for graph based models, namely static and dynamic batching for two datasets, the QM9 dataset of small molecules and the AFLOW materials database. Our experiments show that changing the batching algorithm can provide up to a 2.7x speedup, but the fastest algorithm depends on the data, model, batch size, hardware, and number of training steps run. Experiments show that for a select number of combinations of batch size, dataset, and model, significant differences in model learning metrics are observed between static and dynamic batching algorithms.
Link Prediction with Physics-Inspired Graph Neural Networks	2025-06-26	Show The message-passing mechanism underlying Graph Neural Networks (GNNs) is not naturally suited for heterophilic datasets, where adjacent nodes often have different labels. Most solutions to this problem remain confined to the task of node classification. In this article, we focus on the valuable task of link prediction under heterophily, an interesting problem for recommendation systems, social network analysis, and other applications. GNNs like GRAFF have improved node classification under heterophily by incorporating physics biases in the architecture. Similarly, we propose GRAFF-LP, an extension of GRAFF for link prediction. We show that GRAFF-LP effectively discriminates existing from non-existing edges by learning implicitly to separate the edge gradients. Based on this information, we propose a new readout function inspired by physics. Remarkably, this new function not only enhances the performance of GRAFF-LP but also improves that of other baseline models, leading us to reconsider how every link prediction experiment has been conducted so far. Finally, we provide evidence that even simple GNNs did not experience greater difficulty in predicting heterophilic links compared to homophilic ones. This leads us to believe in the necessity for heterophily measures specifically tailored for link prediction, distinct from those used in node classification. The code and appendix are available at https://github.com/difra100/Link_Prediction_with_PIGNN_IJCNN.	Camer... Camera-Ready version. Accepted at IJCNN 2025
Do We Really Need GNNs with Explicit Structural Modeling? MLPs Suffice for Language Model Representations	2025-06-26	Show Explicit structural information has been proven to be encoded by Graph Neural Networks (GNNs), serving as auxiliary knowledge to enhance model capabilities and improve performance in downstream NLP tasks. However, recent studies indicate that GNNs fail to fully utilize structural information, whereas Multi-Layer Perceptrons (MLPs), despite lacking the message-passing mechanisms inherent to GNNs, exhibit a surprising ability in structure-aware tasks. Motivated by these findings, this paper introduces a comprehensive probing framework from an information-theoretic perspective. The framework is designed to systematically assess the role of explicit structural modeling in enhancing language model (LM) representations and to investigate the potential of MLPs as efficient and scalable alternatives to GNNs. We extend traditional probing classifiers by incorporating a control module that allows for selective use of either the full GNN model or its decoupled components, specifically, the message-passing and feature-transformation operations.This modular approach isolates and assesses the individual contributions of these operations, avoiding confounding effects from the complete GNN architecture. Using the Edge Probing Suite, a diagnostic tool for evaluating the linguistic knowledge encoded in LMs, we find that MLPs, when used as feature-transformation modules, consistently improve the linguistic knowledge captured in LM representations across different architectures. They effectively encode both syntactic and semantic patterns. Similarly, GNNs that incorporate feature-transformation operations show beneficial effects. In contrast, models that rely solely on message-passing operations tend to underperform, often leading to negative impacts on probing task performance.	Graph... Graph Neural Networks, Multi-Layer Perceptrons, Explicit Structural Modeling, Probing Classifier
Graph Neural Network for Neutrino Physics Event Reconstruction	2025-06-26	Show Liquid Argon Time Projection Chamber (LArTPC) detector technology offers a wealth of high-resolution information on particle interactions, and leveraging that information to its full potential requires sophisticated automated reconstruction techniques. This article describes NuGraph2, a Graph Neural Network (GNN) for low-level reconstruction of simulated neutrino interactions in a LArTPC detector. Simulated neutrino interactions in the MicroBooNE detector geometry are described as heterogeneous graphs, with energy depositions on each detector plane forming nodes on planar subgraphs. The network utilizes a multi-head attention message-passing mechanism to perform background filtering and semantic labelling on these graph nodes, identifying those associated with the primary physics interaction with 98.0% efficiency and labelling them according to particle type with 94.9% efficiency. The network operates directly on detector observables across multiple 2D representations, but utilizes a 3D-context-aware mechanism to encourage consistency between these representations. Model inference takes 0.12~s/event on a CPU, and 0.005s/event batched on a GPU. This architecture is designed to be a general-purpose solution for particle reconstruction in neutrino physics, with the potential for deployment across a broad range of detector technologies, and offers a core convolution engine that can be leveraged for a variety of tasks beyond the two described in this article.	18 pa... 18 pages, 14 figures, published in Physical Review D
Accelerating GNN Training through Locality-aware Dropout and Merge	2025-06-26	Show Graph Neural Networks (GNNs) have demonstrated significant success in graph learning and are widely adopted across various critical domains. However, the irregular connectivity between vertices leads to inefficient neighbor aggregation, resulting in substantial irregular and coarse-grained DRAM accesses. This lack of data locality presents significant challenges for execution platforms, ultimately degrading performance. While previous accelerator designs have leveraged on-chip memory and data access scheduling strategies to address this issue, they still inevitably access features at irregular addresses from DRAM. In this work, we propose LiGNN, a hardware-based solution that improves data locality by applying dropout and merge techniques during neighbor aggregation to accelerate GNN training. Unlike conventional algorithm-level dropout methods that primarily aim to improve accuracy while overlooking hardware costs, LiGNN introduces a locality-aware feature dropout mechanism. This approach selectively drops node features with data locality awareness, effectively reducing irregular DRAM accesses without compromising model accuracy. Moreover, by leveraging detailed knowledge of memory layout and organization-including critical alignment constraints-LiGNN strategically merges memory accesses during neighbor aggregation at the DRAM row level, guided by GNN-level semantics. This optimization significantly improves data locality with minimal additional cost. Under the commonly adopted 0.5 dropout rate, LiGNN outperforms state-of-the-art methods, delivering a 1.48~3.02x speedup, reducing DRAM accesses by 34%~55%, and lowering DRAM row activations by 59%~82%, all while maintaining model accuracy.	under... under review in TPDS. extend version of DATE 2025
Temporal-Aware Graph Attention Network for Cryptocurrency Transaction Fraud Detection	2025-06-26	Show Cryptocurrency transaction fraud detection faces the dual challenges of increasingly complex transaction patterns and severe class imbalance. Traditional methods rely on manual feature engineering and struggle to capture temporal and structural dependencies in transaction networks. This paper proposes an Augmented Temporal-aware Graph Attention Network (ATGAT) that enhances detection performance through three modules: (1) designing an advanced temporal embedding module that fuses multi-scale time difference features with periodic position encoding; (2) constructing a temporal-aware triple attention mechanism that jointly optimizes structural, temporal, and global context attention; (3) employing weighted BCE loss to address class imbalance. Experiments on the Elliptic++ cryptocurrency dataset demonstrate that ATGAT achieves an AUC of 0.9130, representing a 9.2% improvement over the best traditional method XGBoost, 12.0% over GCN, and 10.0% over standard GAT. This method not only validates the enhancement effect of temporal awareness and triple attention mechanisms on graph neural networks, but also provides financial institutions with more reliable fraud detection tools, with its design principles generalizable to other temporal graph anomaly detection tasks.
Real-time and personalized product recommendations for large e-commerce platforms	2025-06-26	Show We present a methodology to provide real-time and personalized product recommendations for large e-commerce platforms, specifically focusing on fashion retail. Our approach aims to achieve accurate and scalable recommendations with minimal response times, ensuring user satisfaction, leveraging Graph Neural Networks and parsimonious learning methodologies. Extensive experimentation with datasets from one of the largest e-commerce platforms demonstrates the effectiveness of our approach in forecasting purchase sequences and handling multi-interaction scenarios, achieving efficient personalized recommendations under real-world constraints.	This ... This paper has been accepted for publication at the International Conference on Artificial Neural Networks (ICANN) 2025. The final authenticated version will be available for purchase through the publisher's website. The conference proceedings will be published by Springer in the Lecture Notes in Computer Science (LNCS) series
ScaleGNN: Towards Scalable Graph Neural Networks via Adaptive High-order Neighboring Feature Fusion	2025-06-26	Show Graph Neural Networks (GNNs) have demonstrated impressive performance across diverse graph-based tasks by leveraging message passing to capture complex node relationships. However, when applied to large-scale real-world graphs, GNNs face two major challenges: First, it becomes increasingly difficult to ensure both scalability and efficiency, as the repeated aggregation of large neighborhoods leads to significant computational overhead; Second, the over-smoothing problem arises, where excessive or deep propagation makes node representations indistinguishable, severely hindering model expressiveness. To tackle these issues, we propose ScaleGNN, a novel framework that adaptively fuses multi-hop node features for both scalable and effective graph learning. First, we construct per-hop pure neighbor matrices that capture only the exclusive structural information at each hop, avoiding the redundancy of conventional aggregation. Then, an enhanced feature fusion strategy significantly balances low-order and high-order information, preserving both local detail and global correlations without incurring excessive complexity. To further reduce redundancy and over-smoothing, we introduce a Local Contribution Score (LCS)-based masking mechanism to filter out less relevant high-order neighbors, ensuring that only the most meaningful information is aggregated. In addition, learnable sparse constraints selectively integrate multi-hop valuable features, emphasizing the most informative high-order neighbors. Extensive experiments on real-world datasets demonstrate that ScaleGNN consistently outperforms state-of-the-art GNNs in both predictive accuracy and computational efficiency, highlighting its practical value for large-scale graph learning.
Devil's Hand: Data Poisoning Attacks to Locally Private Graph Learning Protocols	2025-06-26	Show Graph neural networks (GNNs) have achieved significant success in graph representation learning and have been applied to various domains. However, many real-world graphs contain sensitive personal information, such as user profiles in social networks, raising serious privacy concerns when graph learning is performed using GNNs. To address this issue, locally private graph learning protocols have gained considerable attention. These protocols leverage the privacy advantages of local differential privacy (LDP) and the effectiveness of GNN's message-passing in calibrating noisy data, offering strict privacy guarantees for users' local data while maintaining high utility (e.g., node classification accuracy) for graph learning. Despite these advantages, such protocols may be vulnerable to data poisoning attacks, a threat that has not been considered in previous research. Identifying and addressing these threats is crucial for ensuring the robustness and security of privacy-preserving graph learning frameworks. This work introduces the first data poisoning attack targeting locally private graph learning protocols. The attacker injects fake users into the protocol, manipulates these fake users to establish links with genuine users, and sends carefully crafted data to the server, ultimately compromising the utility of private graph learning. The effectiveness of the attack is demonstrated both theoretically and empirically. In addition, several defense strategies have also been explored, but their limited effectiveness highlights the need for more robust defenses.
xChemAgents: Agentic AI for Explainable Quantum Chemistry	2025-06-26	Show Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However, naively appending large sets of heterogeneous descriptors often degrades performance on tasks sensitive to molecular shape or symmetry, and undermines interpretability. xChemAgents proposes a cooperative agent framework that injects physics-aware reasoning into multimodal property prediction. xChemAgents comprises two language-model-based agents: a Selector, which adaptively identifies a sparse, weighted subset of descriptors relevant to each target, and provides a natural language rationale; and a Validator, which enforces physical constraints such as unit consistency and scaling laws through iterative dialogue. On standard benchmark datasets, xChemAgents achieves up to a 22% reduction in mean absolute error over the state-of-the-art baselines, while producing faithful, human-interpretable explanations. Experiment results highlight the potential of cooperative, self-verifying agents to enhance both accuracy and transparency in foundation-model-driven materials science. The implementation and accompanying dataset are available at https://github.com/KurbanIntelligenceLab/xChemAgents.	Accep... Accepted Paper at ICML 2025 Workshop on MAS
A GREAT Architecture for Edge-Based Graph Problems Like TSP	2025-06-26	Show In the last years, many learning-based approaches have been proposed to tackle combinatorial optimization problems such as routing problems. Many of these approaches are based on graph neural networks (GNNs) or related transformers, operating on the Euclidean coordinates representing the routing problems. However, models operating on Euclidean coordinates are ill-suited for non-Euclidean, asymmetric problem instances that are often found in real-world settings. To overcome this limitation, we propose a novel GNN-based and edge-focused neural model called Graph Edge Attention Network (GREAT). Using GREAT as an encoder to capture the properties of a routing problem instance, we build a reinforcement learning framework which we apply to Euclidean and non-Euclidean variants of vehicle routing problems such as Traveling Salesman Problem, Capacitated Vehicle Routing Problem and Orienteering Problem. Our framework is among the first to tackle non-Euclidean variants of these problems and achieves competitive results among learning-based solvers.	15 pages, 7 figures
Demystifying Distributed Training of Graph Neural Networks for Link Prediction	2025-06-25	Show Graph neural networks (GNNs) are powerful tools for solving graph-related problems. Distributed GNN frameworks and systems enhance the scalability of GNNs and accelerate model training, yet most are optimized for node classification. Their performance on link prediction remains underexplored. This paper demystifies distributed training of GNNs for link prediction by investigating the issue of performance degradation when each worker trains a GNN on its assigned partitioned subgraph without having access to the entire graph. We discover that the main sources of the issue come from not only the information loss caused by graph partitioning but also the ways of drawing negative samples during model training. While sharing the complete graph information with each worker resolves the issue and preserves link prediction accuracy, it incurs a high communication cost. We propose SpLPG, which effectively leverages graph sparsification to mitigate the issue of performance degradation at a reduced communication cost. Experiment results on several public real-world datasets demonstrate the effectiveness of SpLPG, which reduces the communication overhead by up to about 80% while mostly preserving link prediction accuracy.	Accep... Accepted by IEEE ICDCS 2025
Poster: Enhancing GNN Robustness for Network Intrusion Detection via Agent-based Analysis	2025-06-25	Show Graph Neural Networks (GNNs) show great promise for Network Intrusion Detection Systems (NIDS), particularly in IoT environments, but suffer performance degradation due to distribution drift and lack robustness against realistic adversarial attacks. Current robustness evaluations often rely on unrealistic synthetic perturbations and lack demonstrations on systematic analysis of different kinds of adversarial attack, which encompass both black-box and white-box scenarios. This work proposes a novel approach to enhance GNN robustness and generalization by employing Large Language Models (LLMs) in an agentic pipeline as simulated cybersecurity expert agents. These agents scrutinize graph structures derived from network flow data, identifying and potentially mitigating suspicious or adversarially perturbed elements before GNN processing. Our experiments, using a framework designed for realistic evaluation and testing with a variety of adversarial attacks including a dataset collected from physical testbed experiments, demonstrate that integrating LLM analysis can significantly improve the resilience of GNN-based NIDS against challenges, showcasing the potential of LLM agent as a complementary layer in intrusion detection architectures.	Poste... Poster accepted at the 10th IEEE European Symposium on Security and Privacy (Euro S&P 2025)
Exploring Graph-Transformer Out-of-Distribution Generalization Abilities	2025-06-25	Show Deep learning on graphs has shown remarkable success across numerous applications, including social networks, bio-physics, traffic networks, and recommendation systems. Regardless of their successes, current methods frequently depend on the assumption that training and testing data share the same distribution, a condition rarely met in real-world scenarios. While graph-transformer (GT) backbones have recently outperformed traditional message-passing neural networks (MPNNs) in multiple in-distribution (ID) benchmarks, their effectiveness under distribution shifts remains largely unexplored. In this work, we address the challenge of out-of-distribution (OOD) generalization for graph neural networks, with a special focus on the impact of backbone architecture. We systematically evaluate GT and hybrid backbones in OOD settings and compare them to MPNNs. To do so, we adapt several leading domain generalization (DG) algorithms to work with GTs and assess their performance on a benchmark designed to test a variety of distribution shifts. Our results reveal that GT and hybrid GT-MPNN backbones consistently demonstrate stronger generalization ability compared to MPNNs, even without specialized DG algorithms. Additionally, we propose a novel post-training analysis approach that compares the clustering structure of the entire ID and OOD test datasets, specifically examining domain alignment and class separation. Demonstrating its model-agnostic design, this approach not only provided meaningful insights into GT and MPNN backbones. It also shows promise for broader applicability to DG problems beyond graph learning, offering a deeper perspective on generalization abilities that goes beyond standard accuracy metrics. Together, our findings highlight the promise of graph-transformers for robust, real-world graph learning and set a new direction for future research in OOD generalization.
Self-Supervised Graph Learning via Spectral Bootstrapping and Laplacian-Based Augmentations	2025-06-25	Show We present LaplaceGNN, a novel self-supervised graph learning framework that bypasses the need for negative sampling by leveraging spectral bootstrapping techniques. Our method integrates Laplacian-based signals into the learning process, allowing the model to effectively capture rich structural representations without relying on contrastive objectives or handcrafted augmentations. By focusing on positive alignment, LaplaceGNN achieves linear scaling while offering a simpler, more efficient, self-supervised alternative for graph neural networks, applicable across diverse domains. Our contributions are twofold: we precompute spectral augmentations through max-min centrality-guided optimization, enabling rich structural supervision without relying on handcrafted augmentations, then we integrate an adversarial bootstrapped training scheme that further strengthens feature learning and robustness. Our extensive experiments on different benchmark datasets show that LaplaceGNN achieves superior performance compared to state-of-the-art self-supervised graph methods, offering a promising direction for efficiently learning expressive graph representations.	Lapla... LaplaceGNN is a novel graph learning framework that employs a bootstrapped teacher-student architecture. Its precomputed spectral augmentations and adversarial training enable robust performance, outperforming SOTA methods while scaling linearly
Detecting Fraud in Financial Networks: A Semi-Supervised GNN Approach with Granger-Causal Explanations	2025-06-25	Show Fraudulent activity in the financial industry costs billions annually. Detecting fraud, therefore, is an essential yet technically challenging task that requires carefully analyzing large volumes of data. While machine learning (ML) approaches seem like a viable solution, applying them successfully is not so easy due to two main challenges: (1) the sparsely labeled data, which makes the training of such approaches challenging (with inherent labeling costs), and (2) lack of explainability for the flagged items posed by the opacity of ML models, that is often required by business regulations. This article proposes SAGE-FIN, a semi-supervised graph neural network (GNN) based approach with Granger causal explanations for Financial Interaction Networks. SAGE-FIN learns to flag fraudulent items based on weakly labeled (or unlabelled) data points. To adhere to regulatory requirements, the flagged items are explained by highlighting related items in the network using Granger causality. We empirically validate the favorable performance of SAGE-FIN on a real-world dataset, Bipartite Edge-And-Node Attributed financial network (Elliptic++), with Granger-causal explanations for the identified fraudulent items without any prior assumption on the network structure.
Beyond Topological Self-Explainable GNNs: A Formal Explainability Perspective	2025-06-25	Show Self-Explainable Graph Neural Networks (SE-GNNs) are popular explainable-by-design GNNs, but their explanations' properties and limitations are not well understood. Our first contribution fills this gap by formalizing the explanations extracted by some popular SE-GNNs, referred to as Minimal Explanations (MEs), and comparing them to established notions of explanations, namely Prime Implicant (PI) and faithful explanations. Our analysis reveals that MEs match PI explanations for a restricted but significant family of tasks. In general, however, they can be less informative than PI explanations and are surprisingly misaligned with widely accepted notions of faithfulness. Although faithful and PI explanations are informative, they are intractable to find and we show that they can be prohibitively large. Given these observations, a natural choice is to augment SE-GNNs with alternative modalities of explanations taking care of SE-GNNs' limitations. To this end, we propose Dual-Channel GNNs that integrate a white-box rule extractor and a standard SE-GNN, adaptively combining both channels. Our experiments show that even a simple instantiation of Dual-Channel GNNs can recover succinct rules and perform on par or better than widely used SE-GNNs.
Dual-Channel Multiplex Graph Neural Networks for Recommendation	2025-06-25	Show Effective recommender systems play a crucial role in accurately capturing user and item attributes that mirror individual preferences. Some existing recommendation techniques have started to shift their focus towards modeling various types of interactive relations between users and items in real-world recommendation scenarios, such as clicks, marking favorites, and purchases on online shopping platforms. Nevertheless, these approaches still grapple with two significant challenges: (1) Insufficient modeling and exploitation of the impact of various behavior patterns formed by multiplex relations between users and items on representation learning, and (2) ignoring the effect of different relations within behavior patterns on the target relation in recommender system scenarios. In this work, we introduce a novel recommendation framework, Dual-Channel Multiplex Graph Neural Network (DCMGNN), which addresses the aforementioned challenges. It incorporates an explicit behavior pattern representation learner to capture the behavior patterns composed of multiplex user-item interactive relations, and includes a relation chain representation learner and a relation chain-aware encoder to discover the impact of various auxiliary relations on the target relation, the dependencies between different relations, and mine the appropriate order of relations in a behavior pattern. Extensive experiments on three real-world datasets demonstrate that our DCMGNN surpasses various state-of-the-art recommendation methods. It outperforms the best baselines by 10.06% and 12.15% on average across all datasets in terms of Recall@10 and NDCG@10, respectively.
Directed Link Prediction using GNN with Local and Global Feature Fusion	2025-06-25	Show Link prediction is a classical problem in graph analysis with many practical applications. For directed graphs, recently developed deep learning approaches typically analyze node similarities through contrastive learning and aggregate neighborhood information through graph convolutions. In this work, we propose a novel graph neural network (GNN) framework to fuse feature embedding with community information. We theoretically demonstrate that such hybrid features can improve the performance of directed link prediction. To utilize such features efficiently, we also propose an approach to transform input graphs into directed line graphs so that nodes in the transformed graph can aggregate more information during graph convolutions. Experiments on benchmark datasets show that our approach outperforms the state-of-the-art in most cases when 30%, 40%, 50%, and 60% of the connected links are used as training data, respectively.
GNN's Uncertainty Quantification using Self-Distillation	2025-06-24	Show Graph Neural Networks (GNNs) have shown remarkable performance in the healthcare domain. However, what remained challenging is quantifying the predictive uncertainty of GNNs, which is an important aspect of trustworthiness in clinical settings. While Bayesian and ensemble methods can be used to quantify uncertainty, they are computationally expensive. Additionally, the disagreement metric used by ensemble methods to compute uncertainty cannot capture the diversity of models in an ensemble network. In this paper, we propose a novel method, based on knowledge distillation, to quantify GNNs' uncertainty more efficiently and with higher precision. We apply self-distillation, where the same network serves as both the teacher and student models, thereby avoiding the need to train several networks independently. To ensure the impact of self-distillation, we develop an uncertainty metric that captures the diverse nature of the network by assigning different weights to each GNN classifier. We experimentally evaluate the precision, performance, and ability of our approach in distinguishing out-of-distribution data on two graph datasets: MIMIC-IV and Enzymes. The evaluation results demonstrate that the proposed method can effectively capture the predictive uncertainty of the model while having performance similar to that of the MC Dropout and ensemble methods. The code is publicly available at https://github.com/tailabTMU/UQ_GNN.	The p... The paper has been accepted in the International Conference on AI in Healthcare (AIiH) 2025 and will appear in the conference proceedings
Automated Generation of Diverse Courses of Actions for Multi-Agent Operations using Binary Optimization and Graph Learning	2025-06-24	Show Operations in disaster response, search & rescue, and military missions that involve multiple agents demand automated processes to support the planning of the courses of action (COA). Moreover, traverse-affecting changes in the environment (rain, snow, blockades, etc.) may impact the expected performance of a COA, making it desirable to have a pool of COAs that are diverse in task distributions across agents. Further, variations in agent capabilities, which could be human crews and/or autonomous systems, present practical opportunities and computational challenges to the planning process. This paper presents a new theoretical formulation and computational framework to generate such diverse pools of COAs for operations with soft variations in agent-task compatibility. Key to the problem formulation is a graph abstraction of the task space and the pool of COAs itself to quantify its diversity. Formulating the COAs as a centralized multi-robot task allocation problem, a genetic algorithm is used for (order-ignoring) allocations of tasks to each agent that jointly maximize diversity within the COA pool and overall compatibility of the agent-task mappings. A graph neural network is trained using a policy gradient approach to then perform single agent task sequencing in each COA, which maximizes completion rates adaptive to task features. Our tests of the COA generation process in a simulated environment demonstrate significant performance gain over a random walk baseline, small optimality gap in task sequencing, and execution time of about 50 minutes to plan up to 20 COAs for 5 agent/100 task operations.
Scalable Machine Learning Algorithms using Path Signatures	2025-06-24	Show The interface between stochastic analysis and machine learning is a rapidly evolving field, with path signatures - iterated integrals that provide faithful, hierarchical representations of paths - offering a principled and universal feature map for sequential and structured data. Rooted in rough path theory, path signatures are invariant to reparameterization and well-suited for modelling evolving dynamics, long-range dependencies, and irregular sampling - common challenges in real-world time series and graph data. This thesis investigates how to harness the expressive power of path signatures within scalable machine learning pipelines. It introduces a suite of models that combine theoretical robustness with computational efficiency, bridging rough path theory with probabilistic modelling, deep learning, and kernel methods. Key contributions include: Gaussian processes with signature kernel-based covariance functions for uncertainty-aware time series modelling; the Seq2Tens framework, which employs low-rank tensor structure in the weight space for scalable deep modelling of long-range dependencies; and graph-based models where expected signatures over graphs induce hypo-elliptic diffusion processes, offering expressive yet tractable alternatives to standard graph neural networks. Further developments include Random Fourier Signature Features, a scalable kernel approximation with theoretical guarantees, and Recurrent Sparse Spectrum Signature Gaussian Processes, which combine Gaussian processes, signature kernels, and random features with a principled forgetting mechanism for multi-horizon time series forecasting with adaptive context length. We hope this thesis serves as both a methodological toolkit and a conceptual bridge, and provides a useful reference for the current state of the art in scalable, signature-based learning for sequential and structured data.	PhD thesis
Learning-aided Bigraph Matching Approach to Multi-Crew Restoration of Damaged Power Networks Coupled with Road Transportation Networks	2025-06-24	Show The resilience of critical infrastructure networks (CINs) after disruptions, such as those caused by natural hazards, depends on both the speed of restoration and the extent to which operational functionality can be regained. Allocating resources for restoration is a combinatorial optimal planning problem that involves determining which crews will repair specific network nodes and in what order. This paper presents a novel graph-based formulation that merges two interconnected graphs, representing crew and transportation nodes and power grid nodes, into a single heterogeneous graph. To enable efficient planning, graph reinforcement learning (GRL) is integrated with bigraph matching. GRL is utilized to design the incentive function for assigning crews to repair tasks based on the graph-abstracted state of the environment, ensuring generalization across damage scenarios. Two learning techniques are employed: a graph neural network trained using Proximal Policy Optimization and another trained via Neuroevolution. The learned incentive functions inform a bipartite graph that links crews to repair tasks, enabling weighted maximum matching for crew-to-task allocations. An efficient simulation environment that pre-computes optimal node-to-node path plans is used to train the proposed restoration planning methods. An IEEE 8500-bus power distribution test network coupled with a 21 square km transportation network is used as the case study, with scenarios varying in terms of numbers of damaged nodes, depots, and crews. Results demonstrate the approach's generalizability and scalability across scenarios, with learned policies providing 3-fold better performance than random policies, while also outperforming optimization-based solutions in both computation time (by several orders of magnitude) and power restored.	IDETC 2025
Higher-Order Graph Databases	2025-06-24	Show Recent advances in graph databases (GDBs) have been driving interest in large-scale analytics, yet current systems fail to support higher-order (HO) interactions beyond first-order (one-hop) relations, which are crucial for tasks such as subgraph counting, polyadic modeling, and HO graph learning. We address this by introducing a new class of systems, higher-order graph databases (HO-GDBs) that use lifting and lowering paradigms to seamlessly extend traditional GDBs with HO. We provide a theoretical analysis of OLTP and OLAP queries, ensuring correctness, scalability, and ACID compliance. We implement a lightweight, modular, and parallelizable HO-GDB prototype that offers native support for hypergraphs, node-tuples, subgraphs, and other HO structures under a unified API. The prototype scales to large HO OLTP & OLAP workloads and shows how HO improves analytical tasks, for example enhancing accuracy of graph neural networks within a GDB by 44%. Our work ensures low latency and high query throughput, and generalizes both ACID-compliant and eventually consistent systems.
Fast and Distributed Equivariant Graph Neural Networks by Virtual Node Learning	2025-06-24	Show Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant performance degradation when the input graphs are sparsified for computational tractability. To address these limitations, we introduce FastEGNN and DistEGNN, two novel enhancements to equivariant GNNs for large-scale geometric graphs. FastEGNN employs a key innovation: a small ordered set of virtual nodes that effectively approximates the large unordered graph of real nodes. Specifically, we implement distinct message passing and aggregation mechanisms for different virtual nodes to ensure mutual distinctiveness, and minimize Maximum Mean Discrepancy (MMD) between virtual and real coordinates to achieve global distributedness. This design enables FastEGNN to maintain high accuracy while efficiently processing large-scale sparse graphs. For extremely large-scale geometric graphs, we present DistEGNN, a distributed extension where virtual nodes act as global bridges between subgraphs in different devices, maintaining consistency while dramatically reducing memory and computational overhead. We comprehensively evaluate our models across four challenging domains: N-body systems (100 nodes), protein dynamics (800 nodes), Water-3D (8,000 nodes), and our new Fluid113K benchmark (113,000 nodes). Results demonstrate superior efficiency and performance, establishing new capabilities in large-scale equivariant graph learning. Code is available at https://github.com/GLAD-RUC/DistEGNN.
Uncertainty Quantification on Graph Learning: A Survey	2025-06-24	Show Graphical models have demonstrated their exceptional capabilities across numerous applications, such as social networks, citation networks, and online recommendation systems. However, their performance, confidence, and trustworthiness are often limited by the inherent randomness in data and the challenges of accurately modeling real-world complexities. There has been increased interest in developing uncertainty quantification (UQ) techniques tailored to graphical models. In this survey, we comprehensively examine existing works on UQ for graphical models, focusing on key aspects such as the sources, representation, handling, and evaluation of uncertainty. This survey distinguishes itself from most existing UQ surveys by specifically concentrating on UQ in graphical models, including probabilistic graphical models (PGMs) and graph neural networks (GNNs). After reviewing sources of uncertainty, we organize the work using two high-level dimensions: uncertainty representation and uncertainty handling. By offering a comprehensive overview of the current landscape, including both established methodologies and emerging trends, we aim to bridge gaps in understanding key challenges and opportunities in UQ for graphical models, hoping to inspire researchers working on graphical models or uncertainty quantification to make further advancements at the cross of the two fields.
Efficient Extreme Operating Condition Search for Online Relay Setting Calculation in Renewable Power Systems Based on Parallel Graph Neural Network	2025-06-24	Show The Extreme Operating Conditions Search (EOCS) problem is one of the key problems in relay setting calculation, which is used to ensure that the setting values of protection relays can adapt to the changing operating conditions of power systems over a period of time after deployment. The high penetration of renewable energy and the wide application of inverter-based resources make the operating conditions of renewable power systems more volatile, which urges the adoption of the online relay setting calculation strategy. However, the computation speed of existing EOCS methods based on local enumeration, heuristic algorithms, and mathematical programming cannot meet the efficiency requirement of online relay setting calculation. To reduce the time overhead, this paper, for the first time, proposes an efficient deep learning-based EOCS method suitable for online relay setting calculation. First, the power system information is formulated as four layers, i.e., a component parameter layer, a topological connection layer, an electrical distance layer, and a graph distance layer, which are fed into a parallel graph neural network (PGNN) model for feature extraction. Then, the four feature layers corresponding to each node are spliced and stretched, and then fed into the decision network to predict the extreme operating condition of the system. Finally, the proposed PGNN method is validated on the modified IEEE 39-bus and 118-bus test systems, where some of the synchronous generators are replaced by renewable generation units. The nonlinear fault characteristics of renewables are fully considered when computing fault currents. The experiment results show that the proposed PGNN method achieves higher accuracy than the existing methods in solving the EOCS problem. Meanwhile, it also provides greater improvements in online computation time.
A Batch-Insensitive Dynamic GNN Approach to Address Temporal Discontinuity in Graph Streams	2025-06-24	Show In dynamic graphs, preserving temporal continuity is critical. However, Memory-based Dynamic Graph Neural Networks (MDGNNs) trained with large batches often disrupt event sequences, leading to temporal information loss. This discontinuity not only deteriorates temporal modeling but also hinders optimization by increasing the difficulty of parameter convergence. Our theoretical study quantifies this through a Lipschitz upper bound, showing that large batch sizes enlarge the parameter search space. In response, we propose BADGNN, a novel batch-agnostic framework consisting of two core components: (1) Temporal Lipschitz Regularization (TLR) to control parameter search space expansion, and (2) Adaptive Attention Adjustment (A3) to alleviate attention distortion induced by both regularization and batching. Empirical results on three benchmark datasets show that BADGNN maintains strong performance while enabling significantly larger batch sizes and faster training compared to TGN. Our code is available at Code: https://anonymous.4open.science/r/TGN_Lipichitz-C033/.	8pages, 5figures
Machines and Mathematical Mutations: Using GNNs to Characterize Quiver Mutation Classes	2025-06-23	Show Machine learning is becoming an increasingly valuable tool in mathematics, enabling one to identify subtle patterns across collections of examples so vast that they would be impossible for a single researcher to feasibly review and analyze. In this work, we use graph neural networks to investigate \emph{quiver mutation} -- an operation that transforms one quiver (or directed multigraph) into another -- which is central to the theory of cluster algebras with deep connections to geometry, topology, and physics. In the study of cluster algebras, the question of \emph{mutation equivalence} is of fundamental concern: given two quivers, can one efficiently determine if one quiver can be transformed into the other through a sequence of mutations? In this paper, we use graph neural networks and AI explainability techniques to independently discover mutation equivalence criteria for quivers of type $\tilde{D}$. Along the way, we also show that even without explicit training to do so, our model captures structure within its hidden representation that allows us to reconstruct known criteria from type $D$, adding to the growing evidence that modern machine learning models are capable of learning abstract and parsimonious rules from mathematical data.	ICML 2025
Automating Traffic Monitoring with SHM Sensor Networks via Vision-Supervised Deep Learning	2025-06-23	Show Bridges, as critical components of civil infrastructure, are increasingly affected by deterioration, making reliable traffic monitoring essential for assessing their remaining service life. Among operational loads, traffic load plays a pivotal role, and recent advances in deep learning - particularly in computer vision (CV) - have enabled progress toward continuous, automated monitoring. However, CV-based approaches suffer from limitations, including privacy concerns and sensitivity to lighting conditions, while traditional non-vision-based methods often lack flexibility in deployment and validation. To bridge this gap, we propose a fully automated deep-learning pipeline for continuous traffic monitoring using structural health monitoring (SHM) sensor networks. Our approach integrates CV-assisted high-resolution dataset generation with supervised training and inference, leveraging graph neural networks (GNNs) to capture the spatial structure and interdependence of sensor data. By transferring knowledge from CV outputs to SHM sensors, the proposed framework enables sensor networks to achieve comparable accuracy of vision-based systems, with minimal human intervention. Applied to accelerometer and strain gauge data in a real-world case study, the model achieves state-of-the-art performance, with classification accuracies of 99% for light vehicles and 94% for heavy vehicles.
Fast State-Augmented Learning for Wireless Resource Allocation with Dual Variable Regression	2025-06-23	Show We consider resource allocation problems in multi-user wireless networks, where the goal is to optimize a network-wide utility function subject to constraints on the ergodic average performance of users. We demonstrate how a state-augmented graph neural network (GNN) parametrization for the resource allocation policy circumvents the drawbacks of the ubiquitous dual subgradient methods by representing the network configurations (or states) as graphs and viewing dual variables as dynamic inputs to the model, viewed as graph signals supported over the graphs. Lagrangian maximizing state-augmented policies are learned during the offline training phase, and the dual variables evolve through gradient updates while executing the learned state-augmented policies during the inference phase. Our main contributions are to illustrate how near-optimal initialization of dual multipliers for faster inference can be accomplished with dual variable regression, leveraging a secondary GNN parametrization, and how maximization of the Lagrangian over the multipliers sampled from the dual descent dynamics substantially improves the training of state-augmented models. We demonstrate the superior performance of the proposed algorithm with extensive numerical experiments in a case study of transmit power control. Finally, we prove a convergence result and an exponential probability bound on the excursions of the dual function (iterate) optimality gaps.	This ... This work has been submitted to the IEEE TSP for possible publication
SaGIF: Improving Individual Fairness in Graph Neural Networks via Similarity Encoding	2025-06-23	Show Individual fairness (IF) in graph neural networks (GNNs), which emphasizes the need for similar individuals should receive similar outcomes from GNNs, has been a critical issue. Despite its importance, research in this area has been largely unexplored in terms of (1) a clear understanding of what induces individual unfairness in GNNs and (2) a comprehensive consideration of identifying similar individuals. To bridge these gaps, we conduct a preliminary analysis to explore the underlying reason for individual unfairness and observe correlations between IF and similarity consistency, a concept introduced to evaluate the discrepancy in identifying similar individuals based on graph structure versus node features. Inspired by our observations, we introduce two metrics to assess individual similarity from two distinct perspectives: topology fusion and feature fusion. Building upon these metrics, we propose Similarity-aware GNNs for Individual Fairness, named SaGIF. The key insight behind SaGIF is the integration of individual similarities by independently learning similarity representations, leading to an improvement of IF in GNNs. Our experiments on several real-world datasets validate the effectiveness of our proposed metrics and SaGIF. Specifically, SaGIF consistently outperforms state-of-the-art IF methods while maintaining utility performance. Code is available at: https://github.com/ZzoomD/SaGIF.	Under review
Federated Learning from Molecules to Processes: A Perspective	2025-06-23	Show We present a perspective on federated learning in chemical engineering that envisions collaborative efforts in machine learning (ML) developments within the chemical industry. Large amounts of chemical and process data are proprietary to chemical companies and are therefore locked in data silos, hindering the training of ML models on large data sets in chemical engineering. Recently, the concept of federated learning has gained increasing attention in ML research, enabling organizations to jointly train machine learning models without disclosure of their individual data. We discuss potential applications of federated learning in several fields of chemical engineering, from the molecular to the process scale. In addition, we apply federated learning in two exemplary case studies that simulate practical scenarios of multiple chemical companies holding proprietary data sets: (i) prediction of binary mixture activity coefficients with graph neural networks and (ii) system identification of a distillation column with autoencoders. Our results indicate that ML models jointly trained with federated learning yield significantly higher accuracy than models trained by each chemical company individually and can perform similarly to models trained on combined datasets from all companies. Federated learning has therefore great potential to advance ML models in chemical engineering while respecting corporate data privacy, making it promising for future industrial applications.
PERSCEN: Learning Personalized Interaction Pattern and Scenario Preference for Multi-Scenario Matching	2025-06-23	Show With the expansion of business scales and scopes on online platforms, multi-scenario matching has become a mainstream solution to reduce maintenance costs and alleviate data sparsity. The key to effective multi-scenario recommendation lies in capturing both user preferences shared across all scenarios and scenario-aware preferences specific to each scenario. However, existing methods often overlook user-specific modeling, limiting the generation of personalized user representations. To address this, we propose PERSCEN, an innovative approach that incorporates user-specific modeling into multi-scenario matching. PERSCEN constructs a user-specific feature graph based on user characteristics and employs a lightweight graph neural network to capture higher-order interaction patterns, enabling personalized extraction of preferences shared across scenarios. Additionally, we leverage vector quantization techniques to distil scenario-aware preferences from users' behavior sequence within individual scenarios, facilitating user-specific and scenario-aware preference modeling. To enhance efficient and flexible information transfer, we introduce a progressive scenario-aware gated linear unit that allows fine-grained, low-latency fusion. Extensive experiments demonstrate that PERSCEN outperforms existing methods. Further efficiency analysis confirms that PERSCEN effectively balances performance with computational cost, ensuring its practicality for real-world industrial systems.	Accepted by KDD 2025
Robot Tactile Gesture Recognition Based on Full-body Modular E-skin	2025-06-23	Show With the development of robot electronic skin technology, various tactile sensors, enhanced by AI, are unlocking a new dimension of perception for robots. In this work, we explore how robots equipped with electronic skin can recognize tactile gestures and interpret them as human commands. We developed a modular robot E-skin, composed of multiple irregularly shaped skin patches, which can be assembled to cover the robot's body while capturing real-time pressure and pose data from thousands of sensing points. To process this information, we propose an equivariant graph neural network-based recognizer that efficiently and accurately classifies diverse tactile gestures, including poke, grab, stroke, and double-pat. By mapping the recognized gestures to predefined robot actions, we enable intuitive human-robot interaction purely through tactile input.
Call Me Maybe: Enhancing JavaScript Call Graph Construction using Graph Neural Networks	2025-06-22	Show Static analysis plays a key role in finding bugs, including security issues. A critical step in static analysis is building accurate call graphs that model function calls in a program. However, due to hard-to-analyze language features, existing call graph construction algorithms for JavaScript are neither sound nor complete. Prior work shows that even advanced solutions produce false edges and miss valid ones. In this work, we assist these tools by identifying missed call edges. Our main idea is to frame the problem as link prediction on full program graphs, using a rich representation with multiple edge types. Our approach, GRAPHIA, leverages recent advances in graph neural networks to model non-local relationships between code elements. Concretely, we propose representing JavaScript programs using a combination of syntactic- and semantic-based edges. GRAPHIA can learn from imperfect labels, including static call edges from existing tools and dynamic edges from tests, either from the same or different projects. Because call graphs are sparse, standard machine learning metrics like ROC are not suitable. Instead, we evaluate GRAPHIA by ranking function definitions for each unresolved call site. We conduct a large-scale evaluation on 50 popular JavaScript libraries with 163K call edges (150K static and 13K dynamic). GRAPHIA builds program graphs with 6.6M structural and 386K semantic edges. It ranks the correct target as the top candidate in over 42% of unresolved cases and within the top 5 in 72% of cases, reducing the manual effort needed for analysis. Our results show that learning-based methods can improve the recall of JavaScript call graph construction. To our knowledge, this is the first work to apply GNN-based link prediction to full multi-file program graphs for interprocedural analysis.
Supercharging Graph Transformers with Advective Diffusion	2025-06-22	Show The capability of generalization is a cornerstone for the success of modern learning systems. For non-Euclidean data, e.g., graphs, that particularly involves topological structures, one important aspect neglected by prior studies is how machine learning models generalize under topological shifts. This paper proposes Advective Diffusion Transformer (AdvDIFFormer), a physics-inspired graph Transformer model designed to address this challenge. The model is derived from advective diffusion equations which describe a class of continuous message passing process with observed and latent topological structures. We show that AdvDIFFormer has provable capability for controlling generalization error with topological shifts, which in contrast cannot be guaranteed by graph diffusion models, i.e., the generalized formulation of common graph neural networks in continuous space. Empirically, the model demonstrates superiority in various predictive tasks across information networks, molecular screening and protein interactions.	Accep... Accepted to ICML 2025
Rumor Detection on Social Media with Reinforcement Learning-based Key Propagation Graph Generator	2025-06-22	Show The spread of rumors on social media, particularly during significant events like the US elections and the COVID-19 pandemic, poses a serious threat to social stability and public health. Current rumor detection methods primarily rely on propagation graphs to improve the model performance. However, the effectiveness of these methods is often compromised by noisy and irrelevant structures in the propagation process. To tackle this issue, techniques such as weight adjustment and data augmentation have been proposed. However, they depend heavily on rich original propagation structures, limiting their effectiveness in handling rumors that lack sufficient propagation information, especially in the early stages of dissemination. In this work, we introduce the Key Propagation Graph Generator (KPG), a novel reinforcement learning-based framework, that generates contextually coherent and informative propagation patterns for events with insufficient topology information and identifies significant substructures in events with redundant and noisy propagation structures. KPG comprises two key components: the Candidate Response Generator (CRG) and the Ending Node Selector (ENS). CRG learns latent variable distributions from refined propagation patterns to eliminate noise and generate new candidates for ENS, while ENS identifies the most influential substructures in propagation graphs and provides training data for CRG. Furthermore, we develop an end-to-end framework that utilizes rewards derived from a pre-trained graph neural network to guide the training process. The resulting key propagation graphs are then employed in downstream rumor detection tasks. Extensive experiments conducted on four datasets demonstrate that KPG outperforms current state-of-the-art methods.
Rethinking Cancer Gene Identification through Graph Anomaly Analysis	2025-06-22	Show Graph neural networks (GNNs) have shown promise in integrating protein-protein interaction (PPI) networks for identifying cancer genes in recent studies. However, due to the insufficient modeling of the biological information in PPI networks, more faithfully depiction of complex protein interaction patterns for cancer genes within the graph structure remains largely unexplored. This study takes a pioneering step toward bridging biological anomalies in protein interactions caused by cancer genes to statistical graph anomaly. We find a unique graph anomaly exhibited by cancer genes, namely weight heterogeneity, which manifests as significantly higher variance in edge weights of cancer gene nodes within the graph. Additionally, from the spectral perspective, we demonstrate that the weight heterogeneity could lead to the "flattening out" of spectral energy, with a concentration towards the extremes of the spectrum. Building on these insights, we propose the HIerarchical-Perspective Graph Neural Network (HIPGNN) that not only determines spectral energy distribution variations on the spectral perspective, but also perceives detailed protein interaction context on the spatial perspective. Extensive experiments are conducted on two reprocessed datasets STRINGdb and CPDB, and the experimental results demonstrate the superiority of HIPGNN.