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2603.02937 2026-03-04 eess.AS cs.LG

Bias and Fairness in Self-Supervised Acoustic Representations for Cognitive Impairment Detection

Kashaf Gulzar, Korbinian Riedhammer, Elmar Nöth, Andreas K. Maier, Paula Andrea Pérez-Toro

Comments 12 pages, 4 figures, 6 tables, Journal paper

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英文摘要

Speech-based detection of cognitive impairment (CI) offers a promising non-invasive approach for early diagnosis, yet performance disparities across demographic and clinical subgroups remain underexplored, raising concerns around fairness and generalizability. This study presents a systematic bias analysis of acoustic-based CI and depression classification using the DementiaBank Pitt Corpus. We compare traditional acoustic features (MFCCs, eGeMAPS) with contextualized speech embeddings from Wav2Vec 2.0 (W2V2), and evaluate classification performance across gender, age, and depression-status subgroups. For CI detection, higher-layer W2V2 embeddings outperform baseline features (UAR up to 80.6\%), but exhibit performance disparities; specifically, females and younger participants demonstrate lower discriminative power (\(AUC\): 0.769 and 0.746, respectively) and substantial specificity disparities (\(Δ_{spec}\) up to 18\% and 15\%, respectively), leading to a higher risk of misclassifications than their counterparts. These disparities reflect representational biases, defined as systematic differences in model performance across demographic or clinical subgroups. Depression detection within CI subjects yields lower overall performance, with mild improvements from low and mid-level W2V2 layers. Cross-task generalization between CI and depression classification is limited, indicating that each task depends on distinct representations. These findings emphasize the need for fairness-aware model evaluation and subgroup-specific analysis in clinical speech applications, particularly in light of demographic and clinical heterogeneity in real-world applications.

2603.02810 2026-03-04 physics.chem-ph cs.LG

ChemFlow:A Hierarchical Neural Network for Multiscale Representation Learning in Chemical Mixtures

Jinming Fan, Chao Qian, Wilhelm T. S. Huck, William E. Robinson, Shaodong Zhou

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英文摘要

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture composition (i.e., concentrations and ratios). Existing approaches are ill-equipped to emulate realistic mixture environments, where densely coupled interactions propagate across hierarchical levels - from atoms and functional groups to entire molecules - and where cross-level information exchange is continuously modulated by composition. To bridge the gap between isolated molecules and realistic chemical environments, we present ChemFlow, a novel hierarchical framework that integrates atomic, functional group, and molecular-level features, facilitating information flow across these levels to predict the behavior of complex chemical mixtures. ChemFlow employs an atomic-level feature fusion module, Chem-embed, to generate context-aware atomic representations influenced by the mixture state and atomic characteristics. Next, bidirectional group-to-molecule and molecule-to-group attention mechanisms enable ChemFlow to capture functional group interactions both within and across molecules in the mixture. By dynamically adjusting representations based on concentration and composition, ChemFlow excels at predicting concentration-dependent properties and significantly outperforms state-of-the-art models in both concentration-sensitive and concentration-independent systems. Extensive experiments demonstrate ChemFlow's superior accuracy and efficiency in modeling complex chemical mixtures.

2603.02781 2026-03-04 cs.CR cs.AI

Scores Know Bobs Voice: Speaker Impersonation Attack

Chanwoo Hwang, Sunpill Kim, Yong Kiam Tan, Tianchi Liu, Seunghun Paik, Dongsoo Kim, Mondal Soumik, Khin Mi Mi Aung, Jae Hong Seo

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英文摘要

Advances in deep learning have enabled the widespread deployment of speaker recognition systems (SRSs), yet they remain vulnerable to score-based impersonation attacks. Existing attacks that operate directly on raw waveforms require a large number of queries due to the difficulty of optimizing in high-dimensional audio spaces. Latent-space optimization within generative models offers improved efficiency, but these latent spaces are shaped by data distribution matching and do not inherently capture speaker-discriminative geometry. As a result, optimization trajectories often fail to align with the adversarial direction needed to maximize victim scores. To address this limitation, we propose an inversion-based generative attack framework that explicitly aligns the latent space of the synthesis model with the discriminative feature space of SRSs. We first analyze the requirements of an inverse model for score-based attacks and introduce a feature-aligned inversion strategy that geometrically synchronizes latent representations with speaker embeddings. This alignment ensures that latent updates directly translate into score improvements. Moreover, it enables new attack paradigms, including subspace-projection-based attacks, which were previously infeasible due to the absence of a faithful feature-to-audio mapping. Experiments show that our method significantly improves query efficiency, achieving competitive attack success rates with on average 10x fewer queries than prior approaches. In particular, the enabled subspace-projection-based attack attains up to 91.65% success using only 50 queries. These findings establish feature-aligned inversion as a key tool for evaluating the robustness of modern SRSs against score-based impersonation threats.

2603.02745 2026-03-04 cs.IT cs.AI cs.LG math.IT

Enhancing User Throughput in Multi-panel mmWave Radio Access Networks for Beam-based MU-MIMO Using a DRL Method

Ramin Hashemi, Vismika Ranasinghe, Teemu Veijalainen, Petteri Kela, Risto Wichman

Comments Accepted to the IEEE International Conference on Communications (ICC) 2026

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英文摘要

Millimeter-wave (mmWave) communication systems, particularly those leveraging multi-user multiple-input and multiple-output (MU-MIMO) with hybrid beamforming, face challenges in optimizing user throughput and minimizing latency due to the high complexity of dynamic beam selection and management. This paper introduces a deep reinforcement learning (DRL) approach for enhancing user throughput in multi-panel mmWave radio access networks in a practical network setup. Our DRL-based formulation utilizes an adaptive beam management strategy that models the interaction between the communication agent and its environment as a Markov decision process (MDP), optimizing beam selection based on real-time observations. The proposed framework exploits spatial domain (SD) characteristics by incorporating the cross-correlation between the beams in different antenna panels, the measured reference signal received power (RSRP), and the beam usage statistics to dynamically adjust beamforming decisions. As a result, the spectral efficiency is improved and end-to-end latency is reduced. The numerical results demonstrate an increase in throughput of up to 16% and a reduction in latency by factors 3-7x compared to baseline (legacy beam management).

2603.01731 2026-03-04 math.NA cs.AI cs.NA math.AP math.OC

Solving Inverse PDE Problems using Minimization Methods and AI

Noura Al Helwani, Sophie Moufawad, Georges Sakr

Comments 52 pages, 21 Figures, 22 Tables

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英文摘要

Many physical and engineering systems require solving direct problems to predict behavior and inverse problems to determine unknown parameters from measurement. In this work, we study both aspects for systems governed by differential equations, contrasting well-established numerical methods with new AI-based techniques, specifically Physics-Informed Neural Networks (PINNs). We first analyze the logistic differential equation, using its closed-form solution to verify numerical schemes and validate PINN performance. We then address the Porous Medium Equation (PME), a nonlinear partial differential equation with no general closed-form solution, building strong solvers of the direct problem and testing techniques for parameter estimation in the inverse problem. Our results suggest that PINNs can closely estimate solutions at competitive computational cost, and thus propose an effective tool for solving both direct and inverse problems for complex systems.

2603.01012 2026-03-04 cs.SE cs.AI

FastCode: Fast and Cost-Efficient Code Understanding and Reasoning

Zhonghang Li, Zongwei Li, Yuxuan Chen, Han Shi, Jiawei Li, Jierun Chen, Haoli Bai, Chao Huang

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英文摘要

Repository-scale code reasoning is a cornerstone of modern AI-assisted software engineering, enabling Large Language Models (LLMs) to handle complex workflows from program comprehension to complex debugging. However, balancing accuracy with context cost remains a significant bottleneck, as existing agentic approaches often waste computational resources through inefficient, iterative full-text exploration. To address this, we introduce FastCode, a framework that decouples repository exploration from content consumption. FastCode utilizes a structural scouting mechanism to navigate a lightweight semantic-structural map of the codebase, allowing the system to trace dependencies and pinpoint relevant targets without the overhead of full-text ingestion. By leveraging structure-aware navigation tools regulated by a cost-aware policy, the framework constructs high-value contexts in a single, optimized step. Extensive evaluations on the SWE-QA, LongCodeQA, LOC-BENCH, and GitTaskBench benchmarks demonstrate that FastCode consistently outperforms state-of-the-art baselines in reasoning accuracy while significantly reducing token consumption, validating the efficiency of scouting-first strategies for large-scale code reasoning. Source code is available at https://github.com/HKUDS/FastCode.

2602.23703 2026-03-04 math.NA cs.CE cs.LG cs.NA

A Boundary Integral-based Neural Operator for Mesh Deformation

Zhengyu Wu, Jun Liu, Wei Wang

Comments the code will be available upon request

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This paper presents an efficient mesh deformation method based on boundary integration and neural operators, formulating the problem as a linear elasticity boundary value problem (BVP). To overcome the high computational cost of traditional finite element methods and the limitations of existing neural operators in handling Dirichlet boundary conditions for vector fields, we introduce a direct boundary integral representation using a Dirichlet-type Green's tensor. This formulation expresses the internal displacement field solely as a function of boundary displacements, eliminating the need to solve for unknown tractions. Building on this, we design a Boundary-Integral-based Neural Operator (BINO) that learns the geometry- and material-aware Green's traction kernel. A key technical advantage of our framework is the mathematical decoupling of the physical integration process from the geometric representation via geometric descriptors. While this study primarily demonstrates robust generalization across diverse boundary conditions, the architecture inherently possesses potential for cross-geometry adaptation. Numerical experiments, including large deformations of flexible beams and rigid-body motions of NACA airfoils, confirm the model's high accuracy and strict adherence to the principles of linearity and superposition. The results demonstrate that the proposed framework ensures mesh quality and computational efficiency, providing a reliable new paradigm for parametric mesh generation and shape optimization in engineering.

2602.21501 2026-03-04 stat.ML cs.LG math.ST stat.TH

A Researcher's Guide to Empirical Risk Minimization

Lars van der Laan

Comments Version 2; minor edits and clarifications, expanded references, extended Section 2 (high-probability bounds)

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This guide provides a reference for high-probability regret bounds in empirical risk minimization (ERM). The presentation is modular: we begin with intuition and general proof strategies, then state broadly applicable guarantees under high-level conditions and provide tools for verifying them for specific losses and function classes. We emphasize that many ERM rate derivations can be organized around a three-step recipe -- a basic inequality, a uniform local concentration bound, and a fixed-point argument -- which yields regret bounds in terms of a critical radius, defined via localized Rademacher complexity, under a mild Bernstein-type variance-risk condition. To make these bounds concrete, we upper bound the critical radius using local maximal inequalities and metric-entropy integrals, thereby recovering familiar rates for VC-subgraph, Sobolev/Hölder, and bounded-variation classes. We also study ERM with nuisance components -- including weighted ERM and Neyman-orthogonal losses -- as they arise in causal inference, missing data, and domain adaptation. Following the orthogonal statistical learning framework, we highlight that these problems often admit regret-transfer bounds linking regret under an estimated loss to population regret under the target loss. These bounds typically decompose the regret into (i) statistical error under the estimated loss and (ii) approximation error due to nuisance estimation. Under sample splitting or cross-fitting, the first term can be controlled using standard fixed-loss ERM regret bounds, while the second depends only on nuisance-estimation accuracy. As a novel contribution, we also treat the in-sample regime, in which the nuisances and the ERM are fit on the same data, deriving regret bounds and showing that fast oracle rates remain attainable under suitable smoothness and Donsker-type conditions.

2602.20394 2026-03-04 stat.ML cond-mat.stat-mech cs.LG

Selecting Optimal Variable Order in Autoregressive Ising Models

Shiba Biswal, Marc Vuffray, Andrey Y. Lokhov

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Autoregressive models enable tractable sampling from learned probability distributions, but their performance critically depends on the variable ordering used in the factorization via complexities of the resulting conditional distributions. We propose to learn the Markov random field describing the underlying data, and use the inferred graphical model structure to construct optimized variable orderings. We illustrate our approach on two-dimensional image-like models where a structure-aware ordering leads to restricted conditioning sets, thereby reducing model complexity. Numerical experiments on Ising models with discrete data demonstrate that graph-informed orderings yield higher-fidelity generated samples compared to naive variable orderings.

2602.09748 2026-03-04 math.OC cs.LG

Linear Model Extraction via Factual and Counterfactual Queries

Daan Otto, Jannis Kurtz, Dick den Hertog, Ilker Birbil

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In model extraction attacks, the goal is to reveal the parameters of a black-box machine learning model by querying the model for a selected set of data points. Due to an increasing demand for explanations, this may involve counterfactual queries besides the typically considered factual queries. In this work, we consider linear models and three types of queries: factual, counterfactual, and robust counterfactual. First, for an arbitrary set of queries, we derive novel mathematical formulations for the classification regions for which the decision of the unknown model is known, without recovering any of the model parameters. Second, we derive bounds on the number of queries needed to extract the model's parameters for (robust) counterfactual queries under arbitrary norm-based distances. We show that the full model can be recovered using just a single counterfactual query when differentiable distance measures are employed. In contrast, when using polyhedral distances for instance, the number of required queries grows linearly with the dimension of the data space. For robust counterfactuals, the latter number of queries doubles. Consequently, the applied distance function and robustness of counterfactuals have a significant impact on the model's security.

2601.12349 2026-03-04 cs.CR cs.AI cs.SE

Zero-Permission Manipulation: Can We Trust Large Multimodal Model Powered GUI Agents?

Yi Qian, Kunwei Qian, Xingbang He, Ligeng Chen, Jikang Zhang, Tiantai Zhang, Haiyang Wei, Linzhang Wang, Hao Wu, Bing Mao

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Large multimodal model powered GUI agents are emerging as high-privilege operators on mobile platforms, entrusted with perceiving screen content and injecting inputs. However, their design operates under the implicit assumption of Visual Atomicity: that the UI state remains invariant between observation and action. We demonstrate that this assumption is fundamentally invalid in Android, creating a critical attack surface. We present Action Rebinding, a novel attack that allows a seemingly-benign app with zero dangerous permissions to rebind an agent's execution. By exploiting the inevitable observation-to-action gap inherent in the agent's reasoning pipeline, the attacker triggers foreground transitions to rebind the agent's planned action toward the target app. We weaponize the agent's task-recovery logic and Android's UI state preservation to orchestrate programmable, multi-step attack chains. Furthermore, we introduce an Intent Alignment Strategy (IAS) that manipulates the agent's reasoning process to rationalize UI states, enabling it to bypass verification gates (e.g., confirmation dialogs) that would otherwise be rejected. We evaluate Action Rebinding Attacks on six widely-used Android GUI agents across 15 tasks. Our results demonstrate a 100% success rate for atomic action rebinding and the ability to reliably orchestrate multi-step attack chains. With IAS, the success rate in bypassing verification gates increases (from 0% to up to 100%). Notably, the attacker application requires no sensitive permissions and contains no privileged API calls, achieving a 0% detection rate across malware scanners (e.g., VirusTotal). Our findings reveal a fundamental architectural flaw in current agent-OS integration and provide critical insights for the secure design of future agent systems. To access experimental logs and demonstration videos, please contact yi_qian@smail.nju.edu.cn.

2512.22901 2026-03-04 eess.SY cs.AI cs.LG cs.SY eess.SP

A Neural Network-Based Real-time Casing Collar Recognition System for Downhole Instruments

Si-Yu Xiao, Xin-Di Zhao, Xiang-Zhan Wang, Tian-Hao Mao, Ying-Kai Liao, Xing-Yu Liao, Yu-Qiao Chen, Jun-Jie Wang, Shuang Liu, Tu-Pei Chen, Yang Liu

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Casing collar locator (CCL) measurements are widely used as reliable depth markers for positioning downhole instruments in cased-hole operations, enabling accurate depth control for operations such as perforation. However, autonomous collar recognition in downhole environments remains challenging because CCL signals are often corrupted by toolstring- or casing-induced magnetic interference, while stringent size and power budgets limit the use of computationally intensive algorithms and specific operations require real-time, in-situ processing. To address these constraints, we propose Collar Recognition Nets (CRNs), a family of domain-specific lightweight 1-D convolutional neural networks for collar signature recognition from streaming CCL waveforms. With depthwise separable convolutions and input pooling, CRNs optimize efficiency without sacrificing accuracy. Our most compact model achieves an F1-score of 0.972 on field data with only 1,985~parameters and 8,208~MACs, and deployed on an ARM Cortex-M7 based embedded system using TensorFlow Lite for Microcontrollers (TFLM) library, the model demonstrates a throughput of 1,000 inference per second and 343.2 μs latency, confirming the feasibility of robust, autonomous, and real-time collar recognition under stringent downhole constraints.

2510.25015 2026-03-04 cs.SE cs.AI

VeriStruct: AI-assisted Automated Verification of Data-Structure Modules in Verus

Chuyue Sun, Yican Sun, Daneshvar Amrollahi, Ethan Zhang, Shuvendu Lahiri, Shan Lu, David Dill, Clark Barrett

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We introduce VeriStruct, a novel framework that extends AI-assisted automated verification from single functions to more complex data structure modules in Verus. VeriStruct employs a planner module to orchestrate the systematic generation of abstractions, type invariants, specifications, and proof code. To address the challenge that LLMs often misunderstand Verus' annotation syntax and verification-specific semantics, VeriStruct embeds syntax guidance within prompts and includes a repair stage to automatically correct annotation errors. In an evaluation on eleven Rust data structure modules, VeriStruct succeeds on ten of the eleven, successfully verifying 128 out of 129 functions (99.2%) in total. These results represent an important step toward the goal of automatic AI-assisted formal verification.

2510.16953 2026-03-04 eess.SY cs.RO cs.SY

Safe Payload Transfer with Ship-Mounted Cranes: A Robust Model Predictive Control Approach

Ersin Das, William A. Welch, Patrick Spieler, Keenan Albee, Aurelio Noca, Jeffrey Edlund, Jonathan Becktor, Thomas Touma, Jessica Todd, Sriramya Bhamidipati, Stella Kombo, Maira Saboia, Anna Sabel, Grace Lim, Rohan Thakker, Amir Rahmani, Joel W. Burdick

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Ensuring safe real-time control of ship-mounted cranes in unstructured transportation environments requires handling multiple safety constraints while maintaining effective payload transfer performance. Unlike traditional crane systems, ship-mounted cranes are consistently subjected to significant external disturbances affecting underactuated crane dynamics due to the ship's dynamic motion response to harsh sea conditions, which can lead to robustness issues. To tackle these challenges, we propose a robust and safe model predictive control (MPC) framework and demonstrate it on a 5-DOF crane system, where a Stewart platform simulates the external disturbances that ocean surface motions would have on the supporting ship. The crane payload transfer operation must avoid obstacles and accurately place the payload within a designated target area. We use a robust zero-order control barrier function (R-ZOCBF)-based safety constraint in the nonlinear MPC to ensure safe payload positioning, while time-varying bounding boxes are utilized for collision avoidance. We introduce a new optimization-based online robustness parameter adaptation scheme to reduce the conservativeness of R-ZOCBFs. Experimental trials on a crane prototype demonstrate the overall performance of our safe control approach under significant perturbing motions of the crane base. While our focus is on crane-facilitated transfer, the methods more generally apply to safe robotically-assisted parts mating and parts insertion.

2510.14894 2026-03-04 cs.CR cs.LG

Secure Sparse Matrix Multiplications and their Applications to Privacy-Preserving Machine Learning

Marc Damie, Florian Hahn, Andreas Peter, Jan Ramon

Comments Accepted in ACM CODASPY 2026

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英文摘要

To preserve data privacy, multi-party computation (MPC) enables executing Machine Learning (ML) algorithms on private data. However, MPC frameworks do not include optimized operations on sparse data. This absence makes them unsuitable for ML applications involving sparse data; e.g., recommender systems or genomics. Even in plaintext, such applications involve high-dimensional sparse data, that cannot be processed without sparsity-related optimizations due to prohibitively large memory requirements. Since matrix multiplication is a central building block of ML algorithms, our work proposes dedicated MPC algorithms to multiply secret-shared sparse matrices. Our sparse algorithms have several advantages over secure dense matrix multiplications (i.e., the classic multiplication). On the one hand, they avoid the memory issues caused by the "dense" data representation of dense multiplications. On the other hand, our algorithms can significantly reduce communication costs (up to $\times1000$) for realistic problem sizes. We validate our algorithms in two machine learning applications where dense matrix multiplications are impractical. Finally, we take inspiration from real-world sparse data properties to build 3 techniques minimizing the public knowledge necessary to secure sparse algorithms.

2510.11744 2026-03-04 quant-ph cs.LG

Quantum Kernel Methods: Convergence Theory, Separation Bounds and Applications to Marketing Analytics

Laura Sáez-Ortuño, Santiago Forgas-Coll, Massimiliano Ferrara

Comments 15 pages, 3 figures

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This work studies the feasibility of applying quantum kernel methods to a real consumer classification task in the NISQ regime. We present a hybrid pipeline that combines a quantum-kernel Support Vector Machine (Q-SVM) with a quantum feature extraction module (QFE), and benchmark it against classical and quantum baselines in simulation and with limited shallow-depth hardware runs. With fixed hyperparameters, the proposed Q-SVM attains 0.7790 accuracy, 0.7647 precision, 0.8609 recall, 0.8100 F1, and 0.83 ROC AUC, exhibiting higher sensitivity while maintaining competitive precision relative to classical SVM. We interpret these results as an initial indicator and a concrete starting point for NISQ-era workflows and hardware integration, rather than a definitive benchmark. Methodologically, our design aligns with recent work that formalizes quantum-classical separations and verifies resources via XEB-style approaches, motivating shallow yet expressive quantum embeddings to achieve robust separability despite hardware noise constraints.

2510.08946 2026-03-04 q-bio.BM cs.LG

Physically Valid Biomolecular Interaction Modeling with Gauss-Seidel Projection

Siyuan Chen, Minghao Guo, Caoliwen Wang, Anka He Chen, Yikun Zhang, Jingjing Chai, Yin Yang, Wojciech Matusik, Peter Yichen Chen

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Biomolecular interaction modeling has been substantially advanced by foundation models, yet they often produce all-atom structures that violate basic steric feasibility. We address this limitation by enforcing physical validity as a strict constraint during both training and inference with a uniffed module. At its core is a differentiable projection that maps the provisional atom coordinates from the diffusion model to the nearest physically valid conffguration. This projection is achieved using a Gauss-Seidel scheme, which exploits the locality and sparsity of the constraints to ensure stable and fast convergence at scale. By implicit differentiation to obtain gradients, our module integrates seamlessly into existing frameworks for end-to-end ffnetuning. With our Gauss-Seidel projection module in place, two denoising steps are sufffcient to produce biomolecular complexes that are both physically valid and structurally accurate. Across six benchmarks, our 2-step model achieves the same structural accuracy as state-of-the-art 200-step diffusion baselines, delivering approximately 10 times faster wall-clock speed while guaranteeing physical validity. The code is available at https://github.com/chensiyuan030105/ProteinGS.git.

2510.00256 2026-03-04 eess.AS cs.SD

Subjective quality evaluation of personalized own voice reconstruction systems

Mattes Ohlenbusch, Christian Rollwage, Simon Doclo, Jan Rennies

Comments Submitted to Acta Acustica

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Own voice pickup technology for hearable devices facilitates communication in noisy environments. Own voice reconstruction (OVR) systems enhance the quality and intelligibility of the recorded noisy own voice signals. Since disturbances affecting the recorded own voice signals depend on individual factors, personalized OVR systems have the potential to outperform generic OVR systems. In this paper, we propose personalizing OVR systems through data augmentation and fine-tuning, comparing them to their generic counterparts. We investigate the influence of personalization on speech quality assessed by objective metrics and conduct a subjective listening test to evaluate quality under various conditions. In addition, we assess the prediction accuracy of the objective metrics by comparing predicted quality with subjectively measured quality. Our findings suggest that personalized OVR provides benefits over generic OVR for some talkers only. Our results also indicate that performance comparisons between systems are not always accurately predicted by objective metrics. In particular, certain disturbances lead to a consistent overestimation of quality compared to actual subjective ratings.

2508.13047 2026-03-04 cs.HC cs.AI

Using AI for User Representation: An Analysis of 83 Persona Prompts

Joni Salminen, Danial Amin, Bernard Jansen

Comments Accepted at AICCSA-2025

Journal ref AICCSA-2025

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We analyzed 83 persona prompts from 27 research articles that used large language models (LLMs) to generate user personas. Findings show that the prompts predominantly generate single personas. Several prompts express a desire for short or concise persona descriptions, which deviates from the tradition of creating rich, informative, and rounded persona profiles. Text is the most common format for generated persona attributes, followed by numbers. Text and numbers are often generated together, and demographic attributes are included in nearly all generated personas. Researchers use up to 12 prompts in a single study, though most research uses a small number of prompts. Comparison and testing multiple LLMs is rare. More than half of the prompts require the persona output in a structured format, such as JSON, and 74% of the prompts insert data or dynamic variables. We discuss the implications of increased use of computational personas for user representation.

2508.07326 2026-03-04 physics.chem-ph cs.LG math.PR physics.comp-ph q-bio.BM

Nonparametric Reaction Coordinate Optimization with Histories: A Framework for Rare Event Dynamics

Polina V. Banushkina, Sergei V. Krivov

Comments expanded the discussion of conceptual and methodological challenges in the Introduction; no changes to results

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Rare but critical events in complex systems, such as protein folding, chemical reactions, disease progression, and extreme weather or climate phenomena, are governed by complex, high-dimensional, stochastic dynamics. Identifying an optimal reaction coordinate (RC) that accurately captures the progress of these dynamics is crucial for understanding and simulating such processes. However, determining an optimal RC for realistic systems is notoriously difficult, due to methodological challenges that limit the success of standard machine learning techniques. These challenges include the absence of ground truth, the lack of a loss function for general nonequilibrium dynamics, the difficulty of selecting expressive neural network architectures that avoid overfitting, the irregular and incomplete nature of many real world trajectories, limited sampling and the extreme data imbalance inherent in rare event problems. Here, we introduce a nonparametric RC optimization framework that incorporates trajectory histories and circumvents these challenges, enabling robust analysis of irregular or incomplete data without requiring extensive sampling. The power of the method is demonstrated through increasingly challenging analyses of protein folding dynamics, where it yields accurate committor estimates that pass stringent validation tests and produce high resolution free energy profiles. Its generality is further illustrated through applications to phase space dynamics, a conceptual ocean circulation model, and a longitudinal clinical dataset. These results demonstrate that rare event dynamics can be accurately characterized without extensive sampling of the configuration space, establishing a general, flexible, and robust framework for analyzing complex dynamical systems and longitudinal datasets.

2507.08184 2026-03-04 cs.CE cs.LG

EP-GAT: Energy-based Parallel Graph Attention Neural Network for Stock Trend Classification

Zhuodong Jiang, Pengju Zhang, Peter Martin

Comments Accepted by IJCNN 2025, oral presentation

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Graph neural networks have shown remarkable performance in forecasting stock movements, which arises from learning complex inter-dependencies between stocks and intra-dynamics of stocks. Existing approaches based on graph neural networks typically rely on static or manually defined factors to model changing inter-dependencies between stocks. Furthermore, these works often struggle to preserve hierarchical features within stocks. To bridge these gaps, this work presents the Energy-based Parallel Graph Attention Neural Network, a novel approach for predicting future movements for multiple stocks. First, it generates a dynamic stock graph with the energy difference between stocks and Boltzmann distribution, capturing evolving inter-dependencies between stocks. Then, a parallel graph attention mechanism is proposed to preserve the hierarchical intra-stock dynamics. Extensive experiments on five real-world datasets are conducted to validate the proposed approach, spanning from the US stock markets (NASDAQ, NYSE, SP) and UK stock markets (FTSE, LSE). The experimental results demonstrate that EP-GAT consistently outperforms competitive five baselines on test periods across various metrics. The ablation studies and hyperparameter sensitivity analysis further validate the effectiveness of each module in the proposed method. The raw dataset and code are available at https://github.com/theflash987/EP-GAT.

2506.24108 2026-03-04 cs.GR cs.AI cs.CV cs.LG

Navigating with Annealing Guidance Scale in Diffusion Space

Shai Yehezkel, Omer Dahary, Andrey Voynov, Daniel Cohen-Or

Comments SIGGRAPH Asia, 2025. Project page: https://annealing-guidance.github.io/annealing-guidance/

Journal ref ACM Trans. Graph., Vol. 44, No. 6, Article 5. Publication date: December 2025

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Denoising diffusion models excel at generating high-quality images conditioned on text prompts, yet their effectiveness heavily relies on careful guidance during the sampling process. Classifier-Free Guidance (CFG) provides a widely used mechanism for steering generation by setting the guidance scale, which balances image quality and prompt alignment. However, the choice of the guidance scale has a critical impact on the convergence toward a visually appealing and prompt-adherent image. In this work, we propose an annealing guidance scheduler which dynamically adjusts the guidance scale over time based on the conditional noisy signal. By learning a scheduling policy, our method addresses the temperamental behavior of CFG. Empirical results demonstrate that our guidance scheduler significantly enhances image quality and alignment with the text prompt, advancing the performance of text-to-image generation. Notably, our novel scheduler requires no additional activations or memory consumption, and can seamlessly replace the common classifier-free guidance, offering an improved trade-off between prompt alignment and quality.

2506.17623 2026-03-04 cs.MM cs.CV

Synthetic Perception: Can Generated Images Unlock Latent Visual Prior for Text-Centric Reasoning?

Yuesheng Huang, Peng Zhang, Xiaoxin Wu, Riliang Liu, Jiaqi Liang

Comments Accepted as a poster at the International Conference on Machine Learning (ICML 2025) NewInML Workshop

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A significant ``modality gap" exists between the abundance of text-only data and the increasing power of multimodal models. This work systematically investigates whether images generated on-the-fly by Text-to-Image (T2I) models can serve as a mechanism to unlock latent visual priors for text-centric reasoning. Through a comprehensive evaluation framework on text classification, we analyze the impact of critical variables, including T2I model quality (e.g., Flux.1, SDXL), prompt engineering strategies, and multimodal fusion architectures. Our findings demonstrate that this ``synthetic perception" can yield significant performance gains by effectively projecting text into a visual semantic space, even when augmenting strong large language model baselines like Llama-3 and Qwen-2.5. We show that this approach serves as a form of cross-modal probing, mitigating the sensory deprivation inherent in pure text training. However, the effectiveness is highly conditional, depending on the semantic alignment between text and the generated image, the task's visual groundability, and the generative fidelity of the T2I model. Our work establishes a rigorous benchmark for this paradigm, demonstrating its viability as a pathway to enrich language understanding in traditionally unimodal scenarios.

2506.10660 2026-03-04 physics.ao-ph cs.LG physics.flu-dyn physics.geo-ph

Constructing Extreme Heatwave Storylines with Differentiable Climate Models

Tim Whittaker, Alejandro Di Luca

Journal ref Weather and Climate Dynamics, 7(1), 393-410, 2026

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英文摘要

Understanding the plausible upper bounds of extreme weather events is essential for risk assessment in a warming climate. Existing methods, based on large ensembles of physics-based models, are often computationally expensive or lack the fidelity needed to simulate rare, high-impact extremes. Here, we present a novel framework that leverages a differentiable hybrid climate model, NeuralGCM, to optimize initial conditions and generate physically consistent worst-case heatwave trajectories. Applied to the 2021 Pacific Northwest heatwave, our method produces heatwave intensity up to 3.7 $^\circ$C above the most extreme member of a 75-member ensemble. These trajectories feature intensified atmospheric blocking and amplified Rossby wave patterns-hallmarks of severe heat events. Our results demonstrate that differentiable climate models can efficiently explore the upper tails of event likelihoods, providing a powerful new approach for constructing targeted storylines of extreme weather under climate change.

2504.19373 2026-03-04 cs.CR cs.AI

Doxing via the Lens: Revealing Location-related Privacy Leakage on Multi-modal Large Reasoning Models

Weidi Luo, Tianyu Lu, Qiming Zhang, Xiaogeng Liu, Bin Hu, Yue Zhao, Jieyu Zhao, Song Gao, Patrick McDaniel, Zhen Xiang, Chaowei Xiao

Comments Camera-ready version. Accepted as a poster at the 14th International Conference on Learning Representations (ICLR 2026). For official ICLR page, see https://iclr.cc/virtual/2026/poster/10006914

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英文摘要

Recent advances in multi-modal large reasoning models (MLRMs) have shown significant ability to interpret complex visual content. While these models enable impressive reasoning capabilities, they also introduce novel and underexplored privacy risks. In this paper, we identify a novel category of privacy leakage in MLRMs: Adversaries can infer sensitive geolocation information, such as a user's home address or neighborhood, from user-generated images, including selfies captured in private settings. To formalize and evaluate these risks, we propose a three-level visual privacy risk framework that categorizes image content based on contextual sensitivity and potential for location inference. We further introduce DoxBench, a curated dataset of 500 real-world images reflecting diverse privacy scenarios. Our evaluation across 11 advanced MLRMs and MLLMs demonstrates that these models consistently outperform non-expert humans in geolocation inference and can effectively leak location-related private information. This significantly lowers the barrier for adversaries to obtain users' sensitive geolocation information. We further analyze and identify two primary factors contributing to this vulnerability: (1) MLRMs exhibit strong reasoning capabilities by leveraging visual clues in combination with their internal world knowledge; and (2) MLRMs frequently rely on privacy-related visual clues for inference without any built-in mechanisms to suppress or avoid such usage. To better understand and demonstrate real-world attack feasibility, we propose GeoMiner, a collaborative attack framework that decomposes the prediction process into two stages: clue extraction and reasoning to improve geolocation performance while introducing a novel attack perspective. Our findings highlight the urgent need to reassess inference-time privacy risks in MLRMs to better protect users' sensitive information.

2504.10525 2026-03-04 q-bio.QM cs.CL cs.IR

BioChemInsight: An Online Platform for Automated Extraction of Chemical Structures and Activity Data from Patents

Zhe Wang, Fangtian Fu, Wei Zhang, Lige Yan, Nan Li, Wenxia Deng, Yan Meng, Jianping Wu, Hui Wu, Wenting Wu, Gang Xu, Xiang Li, Si Chen

Comments 21 pages, 7 figures

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英文摘要

The automated extraction of chemical structures and their corresponding bioactivity data is essential for accelerating drug discovery and enabling data-driven research. Current optical chemical structure recognition tools lack the capability to autonomously link molecular structures with their bioactivity profiles, posing a significant bottleneck in structure-activity relationship analysis. To address this, we present BioChemInsight, an open-source pipeline that integrates DECIMER Segmentation with MolNexTR for chemical structure recognition, GLM-4.5V for compound identifier association, and PaddleOCR combined with GLM-4.6 for bioactivity extraction and unit normalization. We evaluated BioChemInsight on 181 patents covering 15 therapeutic targets. The system achieved an average extraction accuracy of above 90% across three key tasks: chemical structure recognition, bioactivity data extraction, and compound identifier association. Our analysis indicates that the chemical space covered by patents is largely complementary to that contained in established public database ChEMBL. Consequently, by enabling systematic patent mining, BioChemInsight provides access to chemical information underrepresented in ChEMBL. This capability expands the landscape of explorable compound-target interactions, enriches the data foundation for quantitative structure-activity relationship modeling and targeted screening, and reduces data preprocessing time from weeks to hours. BioChemInsight is available at https://github.com/dahuilangda/BioChemInsight.

2501.13483 2026-03-04 stat.ML cs.LG

Robust Amortized Bayesian Inference with Self-Consistency Losses on Unlabeled Data

Aayush Mishra, Daniel Habermann, Marvin Schmitt, Stefan T. Radev, Paul-Christian Bürkner

Comments Accepted to International Conference on Learning Representations (ICLR) 2026

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英文摘要

Amortized Bayesian inference (ABI) with neural networks can solve probabilistic inverse problems orders of magnitude faster than classical methods. However, ABI is not yet sufficiently robust for widespread and safe application. When performing inference on observations outside the scope of the simulated training data, posterior approximations are likely to become highly biased, which cannot be corrected by additional simulations due to the bad pre-asymptotic behavior of current neural posterior estimators. In this paper, we propose a semi-supervised approach that enables training not only on labeled simulated data generated from the model, but also on \textit{unlabeled} data originating from any source, including real data. To achieve this, we leverage Bayesian self-consistency properties that can be transformed into strictly proper losses that do not require knowledge of ground-truth parameters. We test our approach on several real-world case studies, including applications to high-dimensional time-series and image data. Our results show that semi-supervised learning with unlabeled data drastically improves the robustness of ABI in the out-of-simulation regime. Notably, inference remains accurate even when evaluated on observations far away from the labeled and unlabeled data seen during training.

2412.09646 2026-03-04 eess.IV cs.CV cs.GR cs.LG

RealOSR: Latent Guidance Boosts Diffusion-based Real-world Omnidirectional Image Super-Resolutions

Xuhan Sheng, Runyi Li, Bin Chen, Weiqi Li, Xu Jiang, Jian Zhang

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英文摘要

Omnidirectional image super-resolution (ODISR) aims to upscale low-resolution (LR) omnidirectional images (ODIs) to high-resolution (HR), catering to the growing demand for detailed visual content across a $ 180^{\circ}\times360^{\circ}$ viewport. Existing ODISR methods are limited by simplified degradation assumptions (e.g., bicubic downsampling), failing to model and exploit the real-world degradation information. Recent latent-based diffusion approaches using condition guidance suffer from slow inference due to their hundreds of updating steps and frequent use of VAE. To tackle these challenges, we propose \textbf{RealOSR}, a diffusion-based framework tailored for real-world ODISR, featuring efficient latent-based condition guidance within a one-step denoising paradigm. Central to efficient latent-based condition guidance is the proposed \textbf{Latent Gradient Alignment Routing (LaGAR)}, a lightweight module that enables effective pixel-latent space interactions and simulates gradient descent directly in the latent space, thereby leveraging the semantic richness and multi-scale features captured by the denoising UNet. Compared to the recent diffusion-based ODISR method, OmniSSR, RealOSR achieves significant improvements in visual quality and over \textbf{200$\times$} inference acceleration. Our code and models will be released upon acceptance.

2411.02431 2026-03-04 physics.flu-dyn cs.LG

Prediction of Multiscale Features Using Deep Learning-based Preconditioner-Solver Architecture for Darcy Equation in High-Contrast Media

Jie Chen, Peiqi Li, Zhengkang He, Simon Hands

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英文摘要

Modeling subsurface fluid flow in porous media is crucial for applications such as oil and gas exploration. However, the inherent heterogeneity and multi-scale characteristics of these systems pose significant challenges in accurately reconstructing fluid flow behaviors. To address this issue, we proposed Fourier Preconditioner-based Hierarchical Multiscale Net (FP-HMsNet), an efficient hierarchical preconditioner-learner architecture that combines Fourier Neural Operators (FNO) with multi-scale neural networks to reconstruct multi-scale basis functions of high-dimensional subsurface fluid flow. Using a dataset comprising 102,757 training samples, 34,252 validation samples, and 34,254 test samples, we ensured the reliability and generalization capability of the model. Experimental results showed that FP-HMsNet achieved an MSE of 0.0036, an MAE of 0.0375, and an R2 of 0.9716 on the testing set, significantly outperforming existing models and demonstrating exceptional accuracy and generalization ability. Additionally, robustness tests revealed that the model maintained stability under various levels of noise interference. Ablation studies confirmed the critical contribution of the preconditioner and multi-scale pathways to the model's performance. Compared to current models, FP-HMsNet not only achieved lower errors and higher accuracy but also demonstrated faster convergence and improved computational efficiency, establishing itself as the state-of-the-art (SOTA) approach. This model offers a novel method for efficient and accurate subsurface fluid flow modeling, with promising potential for more complex real-world applications.

2410.04949 2026-03-04 cs.IR cs.AI

Leverage Knowledge Graph and Large Language Model for Law Article Recommendation: A Case Study of Chinese Criminal Law

Yongming Chen, Miner Chen, Ye Zhu, Juan Pei, Siyu Chen, Yu Zhou, Yi Wang, Yifan Zhou, Hao Li, Songan Zhang

Comments Paper has been accepted

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英文摘要

Judicial efficiency is critical to social stability. However, in many countries worldwide, grassroots courts face substantial case backlogs, and judicial decisions remain heavily dependent on judges' cognitive efforts, with insufficient intelligent tools to enhance efficiency. To address this issue, we propose a highly efficient law article recommendation approach combining a Knowledge Graph (KG) and a Large Language Model (LLM). First, we construct a Case-Enhanced Law Article Knowledge Graph (CLAKG) to store current law articles, historical case information, and their interconnections, alongside an LLM-based automated construction method. Building on this, we propose a closed-loop law article recommendation framework integrating graph embedding-based retrieval and KG-grounded LLM reasoning. Experiments on judgment documents from China Judgments Online demonstrate that our method boosts law article recommendation accuracy from 0.549 to 0.694, outperforming strong baselines significantly. To support reproducibility and future research, all source code and processed datasets are publicly available on GitHub (see Data Availability Statement).