OpenRaiser/Intern-Atlas huggingface dataset:
Stochastic Subspace Descent Accelerated via Bi-fidelity Line Search
Venue: arXiv cs.LG 2025
Year: 2025

Efficient optimization remains a fundamental challenge across numerous scientific and engineering domains, especially when objective function and gradient evaluations are computationally expensive. While zeroth-order optimization methods offer effective approaches when gradients are inaccessible, their practical performance can be limited by the high cost associated with function queries. This work introduces the bi-fidelity stochastic subspace descent (BF-SSD) algorithm, a novel zeroth-order optimization method designed to reduce this computational burden. BF-SSD leverages a bi-fidelity framework, constructing a surrogate model from a combination of computationally inexpensive low-fidelity (LF) and accurate high-fidelity (HF) function evaluations. This surrogate model facilitates an efficient backtracking line search for step size selection, for which we provide theoretical convergence guarantees under standard assumptions. We perform a comprehensive empirical evaluation of BF-SSD across four distinct problems: a synthetic optimization benchmark, dual-form kernel ridge regression, black-box adversarial attacks on machine learning models, and transformer-based black-box language model fine-tuning. Numerical results demonstrate that BF-SSD consistently achieves superior optimization performance while requiring significantly fewer HF function evaluations compared to relevant baseline methods. This study highlights the efficacy of integrating bi-fidelity strategies within zeroth-order optimization, positioning BF-SSD as a promising and computationally efficient approach for tackling large-scale, high-dimensional problems encountered in various real-world applications.
One-way Communication Complexity of Minimum Vertex Cover in General Graphs
Venue: arXiv cs.CC 2025
Year: 2025

We study the communication complexity of the Minimum Vertex Cover (MVC) problem on general graphs within the \(k\)-party one-way communication model. Edges of an arbitrary \(n\)-vertex graph are distributed among \(k\) parties. The objective is for the parties to collectively find a small vertex cover of the graph while adhering to a communication protocol where each party sequentially sends a message to the next until the last party outputs a valid vertex cover of the whole graph. We are particularly interested in the trade-off between the size of the messages sent and the approximation ratio of the output solution. It is straightforward to see that any constant approximation protocol for MVC requires communicating \(Ω(n)\) bits. Additionally, there exists a trivial 2-approximation protocol where the parties collectively find a maximal matching of the graph greedily and return the subset of vertices matched. This raises a natural question: \textit{What is the best approximation ratio achievable using optimal communication of \(O(n)\)?} We design a protocol with an approximation ratio of \((2-2^{-k+1}+ε)\) and \(O(n)\) communication for any desirably small constant \(ε>0\), which is strictly better than 2 for any constant number of parties. Moreover, we show that achieving an approximation ratio smaller than \(3/2\) for the two-party case requires \(n^{1 + Ω(1/\lg\lg n)}\) communication, thereby establishing the tightness of our protocol for two parties.
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation
Venue: arXiv cs.LG 2025
Year: 2025

Deep generative models have shown significant promise in generating valid 3D molecular structures, with the GEOM-Drugs dataset serving as a key benchmark. However, current evaluation protocols suffer from critical flaws, including incorrect valency definitions, bugs in bond order calculations, and reliance on force fields inconsistent with the reference data. In this work, we revisit GEOM-Drugs and propose a corrected evaluation framework: we identify and fix issues in data preprocessing, construct chemically accurate valency tables, and introduce a GFN2-xTB-based geometry and energy benchmark. We retrain and re-evaluate several leading models under this framework, providing updated performance metrics and practical recommendations for future benchmarking. Our results underscore the need for chemically rigorous evaluation practices in 3D molecular generation. Our recommended evaluation methods and GEOM-Drugs processing scripts are available at https://github.com/isayevlab/geom-drugs-3dgen-evaluation.
Attention-enabled Explainable AI for Bladder Cancer Recurrence Prediction
Venue: arXiv cs.LG 2025
Year: 2025

Non-muscle-invasive bladder cancer (NMIBC) is a relentless challenge in oncology, with recurrence rates soaring as high as 70-80%. Each recurrence triggers a cascade of invasive procedures, lifelong surveillance, and escalating healthcare costs - affecting 460,000 individuals worldwide. However, existing clinical prediction tools remain fundamentally flawed, often overestimating recurrence risk and failing to provide personalized insights for patient management. In this work, we propose an interpretable deep learning framework that integrates vector embeddings and attention mechanisms to improve NMIBC recurrence prediction performance. We incorporate vector embeddings for categorical variables such as smoking status and intravesical treatments, allowing the model to capture complex relationships between patient attributes and recurrence risk. These embeddings provide a richer representation of the data, enabling improved feature interactions and enhancing prediction performance. Our approach not only enhances performance but also provides clinicians with patient-specific insights by highlighting the most influential features contributing to recurrence risk for each patient. Our model achieves accuracy of 70% with tabular data, outperforming conventional statistical methods while providing clinician-friendly patient-level explanations through feature attention. Unlike previous studies, our approach identifies new important factors influencing recurrence, such as surgical duration and hospital stay, which had not been considered in existing NMIBC prediction models.
Algorithmic Collective Action with Two Collectives
Venue: arXiv cs.CY 2025
Year: 2025

Given that data-dependent algorithmic systems have become impactful in more domains of life, the need for individuals to promote their own interests and hold algorithms accountable has grown. To have meaningful influence, individuals must band together to engage in collective action. Groups that engage in such algorithmic collective action are likely to vary in size, membership characteristics, and crucially, objectives. In this work, we introduce a first of a kind framework for studying collective action with two or more collectives that strategically behave to manipulate data-driven systems. With more than one collective acting on a system, unexpected interactions may occur. We use this framework to conduct experiments with language model-based classifiers and recommender systems where two collectives each attempt to achieve their own individual objectives. We examine how differing objectives, strategies, sizes, and homogeneity can impact a collective's efficacy. We find that the unintentional interactions between collectives can be quite significant; a collective acting in isolation may be able to achieve their objective (e.g., improve classification outcomes for themselves or promote a particular item), but when a second collective acts simultaneously, the efficacy of the first group drops by as much as $75\%$. We find that, in the recommender system context, neither fully heterogeneous nor fully homogeneous collectives stand out as most efficacious and that heterogeneity's impact is secondary compared to collective size. Our results signal the need for more transparency in both the underlying algorithmic models and the different behaviors individuals or collectives may take on these systems. This approach also allows collectives to hold algorithmic system developers accountable and provides a framework for people to actively use their own data to promote their own interests.
Investigating Adaptive Tuning of Assistive Exoskeletons Using Offline Reinforcement Learning: Challenges and Insights
Venue: arXiv cs.RO 2025
Year: 2025

Assistive exoskeletons have shown great potential in enhancing mobility for individuals with motor impairments, yet their effectiveness relies on precise parameter tuning for personalized assistance. In this study, we investigate the potential of offline reinforcement learning for optimizing effort thresholds in upper-limb assistive exoskeletons, aiming to reduce reliance on manual calibration. Specifically, we frame the problem as a multi-agent system where separate agents optimize biceps and triceps effort thresholds, enabling a more adaptive and data-driven approach to exoskeleton control. Mixed Q-Functionals (MQF) is employed to efficiently handle continuous action spaces while leveraging pre-collected data, thereby mitigating the risks associated with real-time exploration. Experiments were conducted using the MyoPro 2 exoskeleton across two distinct tasks involving horizontal and vertical arm movements. Our results indicate that the proposed approach can dynamically adjust threshold values based on learned patterns, potentially improving user interaction and control, though performance evaluation remains challenging due to dataset limitations.
Generative Machine Learning in Adaptive Control of Dynamic Manufacturing Processes: A Review
Venue: arXiv cs.LG 2025
Year: 2025

Dynamic manufacturing processes exhibit complex characteristics defined by time-varying parameters, nonlinear behaviors, and uncertainties. These characteristics require sophisticated in-situ monitoring techniques utilizing multimodal sensor data and adaptive control systems that can respond to real-time feedback while maintaining product quality. Recently, generative machine learning (ML) has emerged as a powerful tool for modeling complex distributions and generating synthetic data while handling these manufacturing uncertainties. However, adopting these generative technologies in dynamic manufacturing systems lacks a functional control-oriented perspective to translate their probabilistic understanding into actionable process controls while respecting constraints. This review presents a functional classification of Prediction-Based, Direct Policy, Quality Inference, and Knowledge-Integrated approaches, offering a perspective for understanding existing ML-enhanced control systems and incorporating generative ML. The analysis of generative ML architectures within this framework demonstrates control-relevant properties and potential to extend current ML-enhanced approaches where conventional methods prove insufficient. We show generative ML's potential for manufacturing control through decision-making applications, process guidance, simulation, and digital twins, while identifying critical research gaps: separation between generation and control functions, insufficient physical understanding of manufacturing phenomena, and challenges adapting models from other domains. To address these challenges, we propose future research directions aimed at developing integrated frameworks that combine generative ML and control technologies to address the dynamic complexities of modern manufacturing systems.
Towards Robust and Generalizable Gerchberg Saxton based Physics Inspired Neural Networks for Computer Generated Holography: A Sensitivity Analysis Framework
Venue: arXiv cs.CV 2025
Year: 2025

Computer-generated holography (CGH) enables applications in holographic augmented reality (AR), 3D displays, systems neuroscience, and optical trapping. The fundamental challenge in CGH is solving the inverse problem of phase retrieval from intensity measurements. Physics-inspired neural networks (PINNs), especially Gerchberg-Saxton-based PINNs (GS-PINNs), have advanced phase retrieval capabilities. However, their performance strongly depends on forward models (FMs) and their hyperparameters (FMHs), limiting generalization, complicating benchmarking, and hindering hardware optimization. We present a systematic sensitivity analysis framework based on Saltelli's extension of Sobol's method to quantify FMH impacts on GS-PINN performance. Our analysis demonstrates that SLM pixel-resolution is the primary factor affecting neural network sensitivity, followed by pixel-pitch, propagation distance, and wavelength. Free space propagation forward models demonstrate superior neural network performance compared to Fourier holography, providing enhanced parameterization and generalization. We introduce a composite evaluation metric combining performance consistency, generalization capability, and hyperparameter perturbation resilience, establishing a unified benchmarking standard across CGH configurations. Our research connects physics-inspired deep learning theory with practical CGH implementations through concrete guidelines for forward model selection, neural network architecture, and performance evaluation. Our contributions advance the development of robust, interpretable, and generalizable neural networks for diverse holographic applications, supporting evidence-based decisions in CGH research and implementation.
HP-MDR: High-performance and Portable Data Refactoring and Progressive Retrieval with Advanced GPUs
Venue: arXiv cs.DC 2025
Year: 2025

Scientific applications produce vast amounts of data, posing grand challenges in the underlying data management and analytic tasks. Progressive compression is a promising way to address this problem, as it allows for on-demand data retrieval with significantly reduced data movement cost. However, most existing progressive methods are designed for CPUs, leaving a gap for them to unleash the power of today's heterogeneous computing systems with GPUs. In this work, we propose HP-MDR, a high-performance and portable data refactoring and progressive retrieval framework for GPUs. Our contributions are three-fold: (1) We carefully optimize the bitplane encoding and lossless encoding, two key stages in progressive methods, to achieve high performance on GPUs; (2) We propose pipeline optimization and incorporate it with data refactoring and progressive retrieval workflows to further enhance the performance for large data process; (3) We leverage our framework to enable high-performance data retrieval with guaranteed error control for common Quantities of Interest; (4) We evaluate HP-MDR and compare it with state of the arts using five real-world datasets. Experimental results demonstrate that HP-MDR delivers up to 6.6x throughput in data refactoring and progressive retrieval tasks. It also leads to 10.4x throughput for recomposing required data representations under Quantity-of-Interest error control and 4.2x performance for the corresponding end-to-end data retrieval, when compared with state-of-the-art solutions.
D-Tracker: Modeling Interest Diffusion in Social Activity Tensor Data Streams
Venue: arXiv cs.SI 2025
Year: 2025

Large quantities of social activity data, such as weekly web search volumes and the number of new infections with infectious diseases, reflect peoples' interests and activities. It is important to discover temporal patterns from such data and to forecast future activities accurately. However, modeling and forecasting social activity data streams is difficult because they are high-dimensional and composed of multiple time-varying dynamics such as trends, seasonality, and interest diffusion. In this paper, we propose D-Tracker, a method for continuously capturing time-varying temporal patterns within social activity tensor data streams and forecasting future activities. Our proposed method has the following properties: (a) Interpretable: it incorporates the partial differential equation into a tensor decomposition framework and captures time-varying temporal patterns such as trends, seasonality, and interest diffusion between locations in an interpretable manner; (b) Automatic: it has no hyperparameters and continuously models tensor data streams fully automatically; (c) Scalable: the computation time of D-Tracker is independent of the time series length. Experiments using web search volume data obtained from GoogleTrends, and COVID-19 infection data obtained from COVID-19 Open Data Repository show that our method can achieve higher forecasting accuracy in less computation time than existing methods while extracting the interest diffusion between locations. Our source code and datasets are available at {https://github.com/Higashiguchi-Shingo/D-Tracker.
Field-scale soil moisture estimated from Sentinel-1 SAR data using a knowledge-guided deep learning approach
Venue: arXiv cs.LG 2025
Year: 2025

Soil moisture (SM) estimation from active microwave data remains challenging due to the complex interactions between radar backscatter and surface characteristics. While the water cloud model (WCM) provides a semi-physical approach for understanding these interactions, its empirical component often limits performance across diverse agricultural landscapes. This research presents preliminary efforts for developing a knowledge-guided deep learning approach, which integrates WCM principles into a long short-term memory (LSTM) model, to estimate field SM using Sentinel-1 Synthetic Aperture Radar (SAR) data. Our proposed approach leverages LSTM's capacity to capture spatiotemporal dependencies while maintaining physical consistency through a modified dual-component loss function, including a WCM-based semi-physical component and a boundary condition regularisation. The proposed approach is built upon the soil backscatter coefficients isolated from the total backscatter, together with Landsat-resolution vegetation information and surface characteristics. A four-fold spatial cross-validation was performed against in-situ SM data to assess the model performance. Results showed the proposed approach reduced SM retrieval uncertainties by 0.02 m$^3$/m$^3$ and achieved correlation coefficients (R) of up to 0.64 in areas with varying vegetation cover and surface conditions, demonstrating the potential to address the over-simplification in WCM.
LightEMMA: Lightweight End-to-End Multimodal Model for Autonomous Driving
Venue: arXiv cs.RO 2025
Year: 2025

Vision-Language Models (VLMs) have demonstrated significant potential for end-to-end autonomous driving. However, the field still lacks a practical platform that enables dynamic model updates, rapid validation, fair comparison, and intuitive performance assessment. To that end, we introduce LightEMMA, a Lightweight End-to-End Multimodal Model for Autonomous driving. LightEMMA provides a unified, VLM-based autonomous driving framework without ad hoc customizations, enabling easy integration with evolving state-of-the-art commercial and open-source models. We construct twelve autonomous driving agents using various VLMs and evaluate their performance on the challenging nuScenes prediction task, comprehensively assessing computational metrics and providing critical insights. Illustrative examples show that, although VLMs exhibit strong scenario interpretation capabilities, their practical performance in autonomous driving tasks remains a concern. Additionally, increased model complexity and extended reasoning do not necessarily lead to better performance, emphasizing the need for further improvements and task-specific designs. The code is available at https://github.com/michigan-traffic-lab/LightEMMA.
Repetition Makes Perfect: Recurrent Graph Neural Networks Match Message-Passing Limit
Venue: arXiv cs.LG 2025
Year: 2025

We precisely characterize the expressivity of computable Recurrent Graph Neural Networks (recurrent GNNs). We prove that recurrent GNNs with finite-precision parameters, sum aggregation, and ReLU activation, can compute any graph algorithm that respects the natural message-passing invariance induced by the Color Refinement (or Weisfeiler-Leman) algorithm. While it is well known that the expressive power of GNNs is limited by this invariance [Morris et al., AAAI 2019; Xu et al., ICLR 2019], we establish that recurrent GNNs can actually match this limit. This is in contrast to non-recurrent GNNs, which have the power of Weisfeiler-Leman only in a very weak, "non-uniform", sense where each graph size requires a different GNN to compute with. Our construction introduces only a polynomial overhead in both time and space. Furthermore, we show that by incorporating random initialization, for connected graphs recurrent GNNs can express all graph algorithms. In particular, any polynomial-time graph algorithm can be emulated on connected graphs in polynomial time by a recurrent GNN with random initialization.
AWARE-NET: Adaptive Weighted Averaging for Robust Ensemble Network in Deepfake Detection
Venue: arXiv cs.CV 2025
Year: 2025

Deepfake detection has become increasingly important due to the rise of synthetic media, which poses significant risks to digital identity and cyber presence for security and trust. While multiple approaches have improved detection accuracy, challenges remain in achieving consistent performance across diverse datasets and manipulation types. In response, we propose a novel two-tier ensemble framework for deepfake detection based on deep learning that hierarchically combines multiple instances of three state-of-the-art architectures: Xception, Res2Net101, and EfficientNet-B7. Our framework employs a unique approach where each architecture is instantiated three times with different initializations to enhance model diversity, followed by a learnable weighting mechanism that dynamically combines their predictions. Unlike traditional fixed-weight ensembles, our first-tier averages predictions within each architecture family to reduce model variance, while the second tier learns optimal contribution weights through backpropagation, automatically adjusting each architecture's influence based on their detection reliability. Our experiments achieved state-of-the-art intra-dataset performance with AUC scores of 99.22% (FF++) and 100.00% (CelebDF-v2), and F1 scores of 98.06% (FF++) and 99.94% (CelebDF-v2) without augmentation. With augmentation, we achieve AUC scores of 99.47% (FF++) and 100.00% (CelebDF-v2), and F1 scores of 98.43% (FF++) and 99.95% (CelebDF-v2). The framework demonstrates robust cross-dataset generalization, achieving AUC scores of 88.20% and 72.52%, and F1 scores of 93.16% and 80.62% in cross-dataset evaluations.
AI2-Active Safety: AI-enabled Interaction-aware Active Safety Analysis with Vehicle Dynamics
Venue: arXiv cs.RO 2025
Year: 2025

This paper introduces an AI-enabled, interaction-aware active safety analysis framework that accounts for groupwise vehicle interactions. Specifically, the framework employs a bicycle model-augmented with road gradient considerations-to accurately capture vehicle dynamics. In parallel, a hypergraph-based AI model is developed to predict probabilistic trajectories of ambient traffic. By integrating these two components, the framework derives vehicle intra-spacing over a 3D road surface as the solution of a stochastic ordinary differential equation, yielding high-fidelity surrogate safety measures such as time-to-collision (TTC). To demonstrate its effectiveness, the framework is analyzed using stochastic numerical methods comprising 4th-order Runge-Kutta integration and AI inference, generating probability-weighted high-fidelity TTC (HF-TTC) distributions that reflect complex multi-agent maneuvers and behavioral uncertainties. Evaluated with HF-TTC against traditional constant-velocity TTC and non-interaction-aware approaches on highway datasets, the proposed framework offers a systematic methodology for active safety analysis with enhanced potential for improving safety perception in complex traffic environments.