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Papers

May 5, 2025cs.GT

Plan-Driven Adaptive Bidding for First-Price Auctions with Budget Constraints under Nonstationarity

We study budget pacing in repeated first-price auctions when an advertiser's private-value distributions change over time and the stationary competing-bid distribution is unknown. We ask how a feasible expenditure plan should enter online bid shading, learning, and hard budget control. We establish a plan-to-performance decomposition for a plan-driven projected-dual policy. The policy uses any feasible expenditure plan as a soft target, learns an unknown stationary competing-bid CDF from thresholds revealed after each auction, and enforces the campaign budget on every sample path. Against a distribution-informed expected-budget fluid benchmark, the uniform-plan reward gap is O(T)+O(WT)O(\sqrt T)+O(\mathcal W_T), where WT\mathcal W_T measures heterogeneity in private-value distributions. With a supplied feasible plan, the global gap decomposes into a one-sided O(T)O(\sqrt{T}) fixed-plan execution term and a plan-mismatch term bounded by (b/2a)PlanError(b/2a)PlanError. The same analysis provides guarantees for strict and relaxed period-cap comparators, exact recovery of the global benchmark under a specific allowance vector, and separate lower bounds establishing the necessity of the temporal-heterogeneity and Plan Error terms. An upstream planner can translate forecasts or managerial priorities into a feasible spending trajectory, while the online controller adapts bids using realized thresholds and expenditures. The guarantee is modular: it evaluates the final normalized or projected plan through PlanErrorPlanError. A specific forecasting model can be linked to the guarantee by establishing how its primitive estimation errors propagate to this plan-quality metric.
Yige Wang, Jiashuo Jiang
May 3, 2025cs.LG

BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions, but ML models struggle to generalize OOD. Currently, no systematic benchmarks exist for molecular OOD prediction tasks. We present BOOM\mathbf{BOOM}, b\mathbf{b}enchmarks for o\mathbf{o}ut-o\mathbf{o}f-distribution m\mathbf{m}olecular property predictions: a chemically-informed benchmark for OOD performance on common molecular property prediction tasks. We evaluate over 150 model-task combinations to benchmark deep learning models on OOD performance. Overall, we find that no existing model achieves strong generalization across all tasks: even the top-performing model exhibited an average OOD error 3x higher than in-distribution. Current chemical foundation models do not show strong OOD extrapolation, while models with high inductive bias can perform well on OOD tasks with simple, specific properties. We perform extensive ablation experiments, highlighting how data generation, pre-training, hyperparameter optimization, model architecture, and molecular representation impact OOD performance. Developing models with strong OOD generalization is a new frontier challenge in chemical ML. This open-source benchmark is available at https://github.com/FLASK-LLNL/BOOM
Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun +10
May 3, 2025cs.LG

Causally Fair Node Classification on Non-IID Graph Data

Fair machine learning seeks to identify and mitigate biases in predictions against unfavorable populations characterized by demographic attributes, such as race and gender. Recent research has extended fairness to graph data, such as social networks, but many studies neglect the causal relationships among data instances. This paper addresses a prevalent challenge in many fair machine learning research, which typically assumes independent and identically distributed (IID) data, from the causal perspective. Specifically, this work targets the circumstance where nodes with different neighborhood structures follow different causal mechanisms, violating the invariance assumptions required for classical structural causal models and do-calculus. We base our research on the Network Structural Causal Model (NSCM) framework and develop a Message Passing Variational Autoencoder for Causal Inference (MPVA) to compute interventional distributions for causally fair node classification. We establish theoretical soundness under two conditions: Decomposability and Graph Independence. These conditions formalize when causal mechanism heterogeneity can be overcome by constructing a structural representation that restores invariance and facilitates the computation of interventional distributions using do-calculus in non-IID settings. Empirical evaluations on semi-synthetic and real-world datasets demonstrate that MPVA outperforms conventional methods by effectively approximating interventional distributions and mitigating bias. Our findings demonstrate the potential of causality-based fairness in complex ML applications and motivate future work on relaxing the classic assumptions in algorithmic fairness.
Yucong Dai, Lu Zhang, Yaowei Hu +2
May 1, 2025cs.LG

Gaussian process policy iteration with additive Schwarz acceleration for forward and inverse HJB and mean field game problems

In this paper, we propose a Gaussian Process (GP)-based policy iteration framework for addressing both forward and inverse problems in Hamilton--Jacobi--Bellman (HJB) equations and mean field games (MFGs). Policy iteration is formulated as an alternating procedure between evaluating the value function under a fixed control policy and improving the policy. In our approach, we model the unknown fields using GPs within a policy-iteration framework that converts the nonlinear system into a sequence of linear PDE subproblems. Then, leveraging the linear structure, the updates for the value function and, in the MFG setting, the population density admit explicit representer formulas under linear PDE collocation constraints. The policy is subsequently updated pointwise via a Legendre transform step, which involves a low-dimensional maximization over the control variable. This maximization is explicit for standard quadratic costs. For smooth, strictly convex costs, this pointwise maximization is solved through its first-order optimality condition, whereas in constrained or non-smooth cases, it becomes a low-dimensional constrained maximization problem. To improve convergence, we incorporate the additive Schwarz acceleration as a preconditioning step following each policy update. Numerical experiments demonstrate the effectiveness of the Schwarz acceleration in improving computational efficiency.
Xianjin Yang, Jingguo Zhang
Apr 30, 2025cs.CR

How to Backdoor Image Knowledge Distillation

Knowledge distillation is widely used to transfer behavior from a large teacher model to a smaller student. It is often assumed to be safe when the teacher is clean, because classic backdoor attacks rely on poisoned labels and triggers in supervised training, whereas distillation trains the student to match a teacher's outputs. We show that this assumption can fail when the distillation dataset itself is poisoned. Our attack injects triggered and manipulated images that a clean teacher already predicts as an attacker chosen target label, which causes the student to learn a backdoor even though the teacher remains unaffected. We evaluate this threat across multiple manipulation strategies, including targeted adversarial perturbations and targeted GAN based class transitions, and study how distillation settings influence both accuracy and attack success. We show that the attack remains effective even at a 10% poisoning rates. The results demonstrate that a clean teacher alone is not a sufficient safeguard: poisoned distillation data can produce a strongly backdoored student while maintaining competitive performance on clean images. These findings show that the integrity and provenance of distillation data are part of the security boundary of data intensive KD pipelines, even when the teacher itself is trusted.
Qian Ma, Chen Wu, Prasenjit Mitra +1
Apr 29, 2025cs.SE

kAgent: An execution-guided crash resolution agent for the Linux kernel

Fuzzing frameworks like syzkaller have uncovered thousands of Linux kernel crashes, many of which are critical and security-sensitive. However, the ability to rapidly repair these crashes has not kept pace, particularly given the complexity and low-level nature of kernel code. Predominantly targeting user-space applications, existing LLM-based program repair techniques are not tailored to the unique challenges posed by kernel fuzz bugs-such as the absence of natural language bug reports, lack of exhaustive test oracles, and highly specialized crash artifacts. Thus, in this work, we first identify the prevalent bottlenecks that generic agents struggle with in complex systems such as the Linux kernel. Guided by these findings, we then build kAgent, a workflow-based agent inspired by how kernel developers diagnose and fix bugs, and kGym++, the co-designed toolstack supporting kAgent's requests. kAgent inspects relevant execution logs, generates execution-grounded natural language hypotheses, synthesizes candidate patches, validates patches through crash reproduction, and iteratively refines its reasoning. We ablate these agentic system features in kAgent and quantitatively analyze their contributions to the overall performance. We also report our experience on building agents for kernel crash repair. Although derived from this work on Linux, we note that our experience applies broadly to fuzzing-discovered bugs in complex systems software. We evaluate kAgent on kBenchSyz and show that it can repair up to 54.5% of crashes without localization and 65% with correct file hints. We also show kAgent's generalization on a few wild Syzkaller bugs, and how different patch types offer varying utility to developers who debug complex system software.
Alex Mathai, Chenxi Huang, Suwei Ma +7
Apr 28, 2025cs.DC

Leveraging Neural Graph Compilers in Machine Learning Research for Edge-Cloud Systems

This work presents a comprehensive evaluation of neural network graph compilers across heterogeneous hardware platforms, addressing the critical gap between theoretical optimization techniques and practical deployment scenarios. We demonstrate how vendor-specific optimizations can invalidate relative performance comparisons between architectural archetypes, with performance advantages sometimes completely reversing after compilation. Our systematic analysis reveals that graph compilers exhibit performance patterns highly dependent on both neural architecture and batch sizes. Through fine-grained block-level experimentation, we establish that vendor-specific compilers can leverage repeated patterns in simple architectures, yielding disproportionate throughput gains as model depth increases. We introduce novel metrics to quantify a compiler's ability to mitigate performance friction as batch size increases. Our methodology bridges the gap between academic research and practical deployment by incorporating compiler effects throughout the research process, providing actionable insights for practitioners navigating complex optimization landscapes across heterogeneous hardware environments.
Alireza Furutanpey, Carmen Walser, Philipp Raith +2
Apr 20, 2025cs.CL

FLAME: A New Dataset on FLemish Accounts of Momentary Experiences

We introduce FLAME (FLemish Accounts of Momentary Experiences), a corpus of nearly 25,000 personal narratives in Belgian-Dutch (Flemish), collected through experience sampling to support Natural Language Processing (NLP) research on an underrepresented variety. Such everyday narratives are rich in culturally grounded themes, but their informal register and low-resource setting make thematic extraction hard. Comparing K-Means, LDA, and BERTopic, we find that human evaluation favors BERTopic, which produces the most coherent, culturally resonant topics. FLAME, thereby, offers a new resource for studying everyday language use in a low-resource variety.
Ratna Kandala, Niels Vanhasbroeck, Katie Hoemann
Apr 18, 2025cs.CV

Circular Quasiconformal Deturbulence: Geometry-Based Restoration from Multiple Turbulent Frames

Imaging through inhomogeneous media often results in severe distortions, posing significant challenges to downstream image-processing tasks. The lack of clean paired images makes supervised learning impractical, motivating unsupervised restoration approaches. In this work, we propose the Circular Quasi-Conformal Deturbulence (CQCD) framework, an unsupervised approach that reconstructs distortion-free images from multiple frames using a circular architecture. The framework minimizes reconstruction errors by jointly estimating forward and backward transformations between distorted observations and the restored image. A key advancement of CQCD is the integration of computational quasi-conformal geometry, which encourages bijective non-rigid deformations and improves the well-posedness of both forward and inverse mappings for cycle consistency. The deformation field is further regularized to preserve structural coherence and reduce non-physical artifacts such as folding or tearing. Additionally, tight-frame blocks are employed to effectively encode distortion-sensitive features, enhancing the precision of the restoration process. To assess the effectiveness of the proposed framework, extensive evaluations are conducted on synthetic and real-world image datasets. Experimental findings indicate that CQCD not only surpasses existing state-of-the-art deturbulence techniques in restoration quality but also achieves highly accurate deformation field estimation.
Chu Chen, Han Zhang, Lok Ming Lui
Apr 16, 2025cs.LG

Reinforcement Learning from Human Feedback

Reinforcement learning from human feedback (RLHF) has become a crucial tool to build the latest machine learning systems at scale. The field grew around the core methods of RLHF into today's broader suite of post-training techniques. In this book, we give a comprehensive introduction to the core methods for post-training models for people with some level of quantitative background, organized around the canonical RLHF recipe. The book starts with what RLHF does and why it was created, with seminal technical milestones in its young history and a primer on reinforcement learning context needed to understand the book. The core of the book details every optimization stage in using RLHF, from starting with instruction tuning to training a reward model and finally all of rejection sampling, reinforcement learning, on-policy distillation, and direct alignment algorithms. The book also discusses broader topics, such as the origins of RLHF -- both in recent literature and in a convergence of disparate fields of science in economics, philosophy, and optimal control. The book concludes with advanced topics -- understudied or emerging research questions in synthetic data, tool-use, character training, and evaluation -- and open questions for the field. The book is released with a variety of companion resources, including a codebase, a library to compare model completions from within post-training stages, and an educational course, to be a one-stop shop for learning all foundational concepts for post-training language models.
Nathan Lambert
Apr 16, 2025cs.RO

A Graph-Based Reinforcement Learning Approach with Frontier Potential Based Reward for Safe Cluttered Environment Exploration

Autonomous exploration of cluttered environments requires efficient exploration strategies that guarantee safety against potential collisions with unknown random obstacles. This paper presents a novel approach combining a graph neural network-based exploration greedy policy with a safety shield to ensure safe navigation goal selection. The network is trained using reinforcement learning and the proximal policy optimization algorithm to maximize exploration efficiency while reducing the safety shield interventions. However, if the policy selects an infeasible action, the safety shield intervenes to choose the best feasible alternative, ensuring system consistency. Moreover, this paper proposes a reward function that includes a potential field based on the agent's proximity to unexplored regions and the expected information gain from reaching them. Overall, the approach investigated in this paper merges the benefits of the adaptability of reinforcement learning-driven exploration policies and the guarantee ensured by explicit safety mechanisms. Extensive evaluations in simulated environments demonstrate that the approach enables efficient and safe exploration in cluttered environments.
Gabriele Calzolari, Vidya Sumathy, Christoforos Kanellakis +1
Apr 13, 2025cs.MA

AgentDynEx: Nudging the Mechanics and Dynamics of Multi-Agent Simulations

Multi-agent large language model simulations have the potential to model complex human behaviors and interactions. If the mechanics are set up properly, unanticipated and valuable social dynamics can surface. However, it is challenging to consistently enforce simulation mechanics while still allowing for rich and emergent dynamics. We present AgentDynEx, an AI system that helps set up, track, and repair simulations. Specifically, AgentDynEx introduces milestones that act as checkpoints and failure conditions that act as guardrails to ensure dynamics are relevant and mechanics are respected as the simulation progresses. It also introduces a method called nudging, where the system dynamically reflects on simulation progress and gently intervenes if it begins to deviate from intended outcomes. A technical evaluation found that nudging enables simulations to progress further without reducing the presence notable dynamics compared to simulations without nudging. A case study with AgentDynEx documented instances where real users were able to simulate lived experiences. We discuss the importance of nudging as a technique for guiding agents towards desirable behaviors while preserving their freedom of choice.
Jenny Ma, Riya Sahni, Karthik Sreedhar +1
Apr 13, 2025math.OC

Mirror Descent Linearized Augmented Lagrangian Methods for Nonconvex Constrained Stochastic Zeroth-Order Optimization

In this paper, we study nonconvex constrained stochastic zeroth-order optimization problems with exact constraints and stochastic objective evaluations. To solve this class of problems, we propose a framework of mirror descent linearized augmented Lagrangian methods that employs two-point stochastic zeroth-order gradient estimators and exploits non-Euclidean mirror descent geometry. Under mild assumptions, we establish oracle complexity guarantees for finding an εε-KKT point parameterized by p≥2p \geq 2. Under Rademacher smoothing, our analysis reveals a trade-off between the variance of the zeroth-order gradient estimators and the smoothness of the mirror map. In the high-accuracy regime, the resulting effective oracle complexity is O(pd2/pε−3)\mathcal{O}(p d^{2/p}ε^{-3}) for p∈[2,2ln⁡d]p \in [2,2\ln d] and O(ln⁡d ε−3)\mathcal{O}(\ln d\,ε^{-3}) for p>2ln⁡dp > 2\ln d. These bounds reduce the dimension dependence in the leading term. When p=2p=2, our method recovers the Euclidean setting with an oracle complexity of O(dε−3)\mathcal{O}(dε^{-3}), improving the εε-dependence over existing methods. Furthermore, to eliminate initial near-feasibility requirements, we introduce a multi-stage scheme that finds an εε-KKT point within O(1+log⁡log⁡(e/ε))\mathcal{O}(1+\log\log(e/ε)) stages while maintaining the leading-order complexity. Numerical tests on QCQPs, black-box adversarial attacks, and fairness-constrained classification demonstrate the effectiveness of our proposed method.
Qiankun Shi, Han Yuan, Xiao Wang +1
Apr 11, 2025cs.MA

A Hybrid ABM-PDE Framework for Real-World Infectious Disease Simulations

This paper presents a hybrid modeling approach that couples an Agent-Based Model (ABM) with a partial differential equation (PDE) model in an epidemic setting to simulate the spatial spread of infectious diseases using a compartmental structure with seven health states. The goal is to reduce the computational complexity of a full-ABM by introducing a coupled ABM-PDE model that offers significantly faster simulations while maintaining comparable accuracy. Our results demonstrate that the hybrid model not only reduces the overall simulation runtime (defined as the number of runs required for stable results multiplied by the duration of a single run) but also achieves smaller errors across both 25% and 100% population samples. The coupling mechanism ensures consistency at the model interface: agents crossing from the ABM into the PDE domain are removed and represented as density contributions, while surplus density in the PDE domain is used to generate agents with plausible trajectories derived from mobile phone data. We evaluate the hybrid model using real-world mobility and infection data for the Berlin-Brandenburg region in Germany, showing that it captures the core epidemiological dynamics while enabling efficient large-scale simulations. These results demonstrate that the proposed ABM-PDE framework provides a robust and computationally efficient alternative to full-scale agent-based simulations, making it suitable for realistic epidemic modeling and scenario analysis.
Kristina Kehrer, Tim O. F. Conrad
Apr 7, 2025cs.CL

Truthful or Fabricated? Using Causal Attribution to Mitigate Reward Hacking in Explanations

Chain-of-thought explanations are widely used to inspect the decision process of large language models (LLMs) and to evaluate the trustworthiness of model outputs, making them important for effective collaboration between LLMs and humans. We demonstrate that preference optimization - a key step in the alignment phase - can inadvertently reduce the faithfulness of these explanations. This occurs because the reward model (RM), which guides alignment, is tasked with optimizing both the expected quality of the response and the appropriateness of the explanations (e.g., minimizing bias or adhering to safety standards), creating potential conflicts. The RM lacks a mechanism to assess the consistency between the model's internal decision process and the generated explanation. Consequently, the LLM may engage in "reward hacking" by producing a final response that scores highly while giving an explanation tailored to maximize reward rather than accurately reflecting its reasoning. To address this issue, we propose enriching the RM's input with a causal attribution of the prediction, allowing the RM to detect discrepancies between the generated self-explanation and the model's decision process. In controlled settings, we show that this approach reduces the tendency of the LLM to generate misleading explanations.
Pedro Ferreira, Wilker Aziz, Ivan Titov
Apr 2, 2025cs.CV

Semi-Supervised Biomedical Image Segmentation via Diffusion Models and Teacher-Student Co-Training

Supervised deep learning achieves strong performance in biomedical image segmentation but relies on costly pixel-wise annotations, motivating semi-supervised approaches that exploit unlabeled data. We introduce a diffusion-based teacher--student framework in which segmentation predictions are used to condition image denoising, encouraging the production of more informative pseudo-labels. The teacher is first pretrained through an unsupervised reconstruction task using diffusion-style corruption, timestep conditioning, and denoising. Starting from a corrupted empty mask, the model predicts an intermediate segmentation that conditions image denoising, encouraging the predicted mask to capture structural information useful for recovering the original image. The resulting teacher is then co-trained with a student using supervised segmentation on labeled samples and cross pseudo-supervision on unlabeled data. We further introduce a multi-round extension during co-training, in which the teacher generates multiple stochastic image reconstructions and corresponding segmentation predictions, providing additional reconstruction and alignment signals to improve its pseudo-labels. We evaluate the proposed framework on three public 2D biomedical segmentation datasets and a 3D left atrial segmentation benchmark. Across several labeling regimes, our method achieves competitive or superior performance compared with state-of-the-art semi-supervised approaches, with the largest gains observed under severe label scarcity.
Luca Ciampi, Gabriele Lagani, Giuseppe Amato +1
Mar 31, 2025cs.NI

Traffic Engineering in Large-scale Networks with Generalizable Graph Neural Networks

Traffic Engineering (TE) in large-scale networks like cloud Wide Area Networks (WANs) and Low Earth Orbit (LEO) satellite constellations is a critical challenge. Although learning-based approaches have been proposed to address the scalability of traditional TE algorithms, their practical application is often hindered by a lack of generalization, high training overhead, and a failure to respect link capacities. This paper proposes TELGEN, a novel TE algorithm that learns to solve TE problems efficiently in large-scale network scenarios, while achieving superior generalizability across diverse network conditions. TELGEN is based on the novel idea of transforming the problem of "predicting the optimal TE solution" into "predicting the optimal TE algorithm", which enables TELGEN to learn and efficiently approximate the end-to-end solving process of classical optimal TE algorithms. The learned algorithm is agnostic to the exact underlying network topology or traffic patterns, and is able to very efficiently solve TE problems given arbitrary inputs and generalize well to unseen topologies and demands. We train and evaluate TELGEN with random and real-world topologies, with networks of up to 5000 nodes and 3.6x10^6 links in testing. TELGEN shows less than 3% optimality gap while ensuring feasibility in all testing scenarios, even when the test network has 2-20x more nodes than the largest training network. It also saves up to 84% TE solving time than traditional interior-point method, and reduces up to 79.6% training time per epoch than the state-of-the-art learning-based algorithm.
Fangtong Zhou, Xiaorui Liu, Ruozhou Yu +1
Mar 28, 2025cs.AR

A Survey of Circuit Foundation Model: Foundation AI Models for VLSI Circuit Design and EDA

Artificial intelligence (AI)-driven electronic design automation (EDA) techniques have been extensively explored for VLSI circuit design applications. Most recently, foundation AI models for circuits have emerged as a new technology trend. Unlike traditional task-specific AI solutions, these new AI models are developed through two stages: 1) self-supervised pre-training on a large amount of unlabeled data to learn intrinsic circuit properties; and 2) efficient fine-tuning for specific downstream applications, such as early-stage design quality evaluation, circuit-related context generation, and functional verification. This new paradigm brings many advantages: model generalization, less reliance on labeled circuit data, efficient adaptation to new tasks, and unprecedented generative capability. In this paper, we propose referring to AI models developed with this new paradigm as circuit foundation models (CFMs). This paper provides a comprehensive survey of the latest progress in circuit foundation models, unprecedentedly covering over 130 relevant works. Over 90% of our introduced works were published in or after 2022, indicating that this emerging research trend has attracted wide attention in a short period. In this survey, we propose to categorize all existing circuit foundation models into two primary types: 1) encoder-based methods performing general circuit representation learning for predictive tasks; and 2) decoder-based methods leveraging large language models (LLMs) for generative tasks. For our introduced works, we cover their input modalities, model architecture, pre-training strategies, domain adaptation techniques, and downstream design applications. In addition, this paper discussed the unique properties of circuits from the data perspective. These circuit properties have motivated many works in this domain and differentiated them from general AI techniques.
Wenji Fang, Jing Wang, Yao Lu +4
Mar 27, 2025stat.AP

Explainable Boosting Machine for Predicting Claim Severity and Frequency in Car Insurance

With the rapid development of machine learning and deep learning techniques, actuaries and the broader insurance industry face a persistent trade-off between predictive accuracy and interpretability. This paper provides a comprehensive applied assessment of Explainable Boosting Machines (EBM) in a car insurance framework, focusing on claim frequency and severity modeling. EBM combines the additive structure of generalized additive models (GAM) with a cyclic gradient boosting algorithm, resulting in a glass-box model whose predictions are interpretable by design. Using real-world data, we empirically illustrate its practical relevance and compare EBM with modern benchmark models used in non-life insurance pricing. The evaluation considers (i) out-of-sample predictive accuracy, including Murphy diagrams and Bregman dominance tests, and (ii) calibration assessment using T-reliability diagrams and Murphy's score decomposition. Finally, we highlight the link between EBM predictions and Shapley values, showing how predictions can be transparently decomposed into exact main and pairwise interaction effects, providing actionable insights beyond predictive performance.
Markéta Krúpová, Nabil Rachdi, Quentin Guibert
Mar 25, 2025cs.SE

HoarePrompt: Structural Reasoning About Program Correctness in Natural Language

While software requirements are often expressed in natural language, verifying the correctness of a program against such requirements is a hard and underexplored problem. Large language models (LLMs) are promising candidates for addressing this challenge, however our experience shows that they are ineffective in this task, often failing to detect even straightforward bugs. To address this gap, we introduce HoarePrompt, a novel approach that adapts fundamental ideas from program verification to natural language artifacts. Inspired from the strongest postcondition calculus, HoarePrompt employs a systematic, step-by-step process in which an LLM generates natural language descriptions of reachable program states at various code points. To manage loops, we propose few-shot-driven k-induction, an adaptation of the k-induction method widely used in model checking. Once program states are described, HoarePrompt leverages the LLM to assess whether the program, annotated with these state descriptions, conforms to the natural language requirements. For evaluating the quality of classifiers of program correctness with respect to natural language requirements, we constructed CoCoClaNeL, a challenging dataset of solutions to programming competition problems. Our experiments show that HoarePrompt improves the MCC by 61% compared to directly using Zero-shot-CoT prompts for correctness classification. Furthermore, HoarePrompt outperforms a classifier that assesses correctness via LLM-based test generation by an MCC increase of 106%. The inductive reasoning mechanism contributes a 26% boost to MCC, underscoring its effectiveness in managing loops.
Dimitrios Stamatios Bouras, Yihan Dai, Tairan Wang +2
Mar 20, 2025cs.RO

CONTHER: Context-Aware Reinforcement Learning for Robotic Manipulation with Sparse Rewards

This paper investigates whether sequential context improves goal-conditioned Reinforcement Learning in sparse-reward manipulation tasks. While Hindsight Experience Replay (HER) addresses reward sparsity through goal relabeling, its operation on isolated transitions limits its ability to capture temporal dependencies inherent in joint-space control. We hypothesize that incorporating motion history can enhance policy learning and introduce CONTHER, which integrates a Transformer-based architecture with a modified HER replay buffer. The Transformer encodes sequences of prior states and goals to provide temporal awareness, while the buffer populates experience with artificially successful trajectories. Two architectural variants are analyzed to examine how contextual information should be integrated. In simulated point-reaching tasks with a UR3 manipulator, CONTHER achieves a 38.46% higher average success rate compared to baselines and outperforms the strongest baseline by 28.21%, with faster convergence and more stable learning. The framework is further evaluated on three dynamic tasks requiring complex trajectory following and obstacle avoidance, where temporal context is critical. By operating directly on joint velocities, the approach provides a foundation for transfer to physical systems. The primary contribution is a systematic investigation into fusing sequential context with goal relabeling, offering insights into how temporal awareness benefits policy learning.
Maria Makarova, Qian Liu, Dzmitry Tsetserukou
Mar 19, 2025cs.CV

TF-TI2I: Training-Free Text-and-Image-to-Image Generation via Multi-Modal Implicit-Context Learning in Text-to-Image Models

Text-and-Image-To-Image (TI2I), an extension of Text-To-Image (T2I), integrates image inputs with textual instructions to enhance image generation. Existing methods often partially utilize image inputs, focusing on specific elements like objects or styles, or they experience a decline in generation quality with complex, multi-image instructions. To overcome these challenges, we introduce Training-Free Text-and-Image-to-Image (TF-TI2I), which adapts cutting-edge T2I models such as SD3 without the need for additional training. Our method capitalizes on the MM-DiT architecture, in which we point out that textual tokens can implicitly learn visual information from vision tokens. We enhance this interaction by extracting a condensed visual representation from reference images, facilitating selective information sharing through Reference Contextual Masking -- this technique confines the usage of contextual tokens to instruction-relevant visual information. Additionally, our Winner-Takes-All module mitigates distribution shifts by prioritizing the most pertinent references for each vision token. Addressing the gap in TI2I evaluation, we also introduce the FG-TI2I Bench, a comprehensive benchmark tailored for TI2I and compatible with existing T2I methods. Our approach shows robust performance across various benchmarks, confirming its effectiveness in handling complex image-generation tasks.
Teng-Fang Hsiao, Bo-Kai Ruan, Yi-Lun Wu +2
Mar 19, 2025q-bio.BM

PETIMOT: A Novel Framework for Inferring Protein Motions from Sparse Data Using SE(3)-Equivariant Graph Neural Networks

Proteins move and deform to ensure their biological functions. Despite significant progress in protein structure prediction, approximating conformational ensembles at physiological conditions remains a fundamental open problem. This paper presents a novel perspective on the problem by directly targeting continuous compact representations of protein motions inferred from sparse experimental observations. We develop a task-specific loss function enforcing data symmetries, including scaling and permutation operations. Our method PETIMOT (Protein sEquence and sTructure-based Inference of MOTions) leverages transfer learning from pre-trained protein language models through an SE(3)-equivariant graph neural network. When trained and evaluated on the Protein Data Bank, PETIMOT shows superior performance in time and accuracy, capturing protein dynamics, particularly large/slow conformational changes, compared to state-of-the-art diffusion and flow-matching approaches, as well as traditional physics-based models. Our code and protocols are available at https://github.com/PhyloSofS-Team/PETIMOT.
Valentin Lombard, Julien Nguyen Van, Sergei Grudinin +1
Mar 15, 2025cs.RO

D4orm: Multi-Robot Trajectories with Dynamics-aware Diffusion Denoised Deformations

This work presents an optimization method for generating kinodynamically feasible and collision-free multi-robot trajectories that exploits an incremental denoising scheme in diffusion models. Our key insight is that high-quality trajectories can be discovered merely by denoising noisy trajectories sampled from a distribution. This approach has no learning component, relying instead on only two ingredients: a dynamical model of the robots to obtain feasible trajectories via rollout, and a fitness function to guide denoising with Monte Carlo gradient approximation. The proposed framework iteratively optimizes a deformation for the previous trajectory with the current denoising process, allows anytime refinement as time permits, supports different dynamics, and benefits from GPU acceleration. Our evaluations for differential-drive and holonomic teams with up to 16 robots in 2D and 3D worlds show its ability to discover high-quality solutions faster than other black-box optimization methods such as MPPI. In a 2D holonomic case with 16 robots, it is almost twice as fast. As evidence for feasibility, we demonstrate zero-shot deployment of the planned trajectories on eight multirotors. Code and video: https://github.com/proroklab/d4orm
Yuhao Zhang, Keisuke Okumura, Heedo Woo +2
Mar 15, 2025cs.LO

PICID: Proof-Driven Clause Learning in Neural Network Verification

Current Deep Neural Network (DNN) verifiers are typically designed to prioritize scalability over reliability. Reliability can be reinforced through the generation of proofs that are checkable by trusted, external proof checkers. To date, only a handful of verifiers support proof production; and these rely on verifier-specific formats, and balance between scalability, proof detail, and the trustworthiness of their proof checker. In this tool paper, we introduce PICID, a DNN verifier that produces proofs in the standard Alethe format for SMT solving, checkable by an independent checker. PICID implements a parallel CDCL(T) architecture that integrates the state-of-the-art, proof-producing CaDiCaL SAT solver with the Marabou DNN verifier. Furthermore, PICID leverages UNSAT proofs to derive conflict clauses. Our evaluation shows that PICID generates valid proofs in the vast majority of cases and significantly outperforms existing tools that produce comparable proofs.
Omri Isac, Idan Refaeli, Haoze Wu +2
Mar 15, 2025cs.CV

CompArt: Operationalizing Aesthetic Alignment in Text-to-Image Generation via Principles of Art

Text-to-Image (T2I) diffusion models have made rapid progress on semantic alignment (generating what is described in the prompt), yet users still lack reliable control over aesthetic composition (how visual elements are put together). Prior work often treats aesthetics as a single, preference-driven notion (e.g., "high quality", "detailed", "breathtaking"), which does not map cleanly to compositional intent. We propose Aesthetic Alignment: aligning generated images to explicit, user-specified compositional constraints. We operationalize these constraints using the Principles of Art (PoA)-e.g., Balance, Rhythm, and Emphasis-commonly used in art education to describe composition. To support this task, we introduce CompArt, a dataset of 80,032 WikiArt images augmented with captions and PoA analyses produced by a multimodal LLM under structured prompting. We further propose ArtDapter, a lightweight and disentangled adapter that enables steering a pretrained T2I model along 10 PoA dimensions while retaining the base model's semantic capability. Experiments on CompArt show improved adherence to PoA controls over strong baselines under a dual evaluation protocol.
Zhe Jin, Tat-Seng Chua
Mar 13, 2025stat.ML

Explainable Bayesian deep learning through input-skip Latent Binary Bayesian Neural Networks

Modeling natural phenomena with artificial neural networks (ANNs) often provides highly accurate predictions. However, ANNs often suffer from over-parameterization, complicating interpretation and raising uncertainty issues. Bayesian neural networks (BNNs) address the latter by representing weights as probability distributions, allowing for predictive uncertainty evaluation. Latent binary Bayesian neural networks (LBBNNs) further handle structural uncertainty and sparsify models by removing redundant weights. This article advances LBBNNs by enabling covariates to skip to any succeeding layer or be excluded, simplifying networks and clarifying input impacts on predictions. This further allows us to learn simpler structures (e.g., linear or even constant intercept only models) when appropriate. Furthermore, the input-skip LBBNN (ISLaB) approach reduces network density significantly compared to standard LBBNNs, achieving over 99% reduction for small networks and over 99.9% for larger ones, while still maintaining high predictive accuracy and uncertainty quantification. For example, on MNIST, we reached 97% accuracy and great calibration with just 935 weights, reaching state-of-the-art for compression of neural networks. Furthermore, the proposed method accurately identifies the true covariates and adjusts for system non-linearity. The main contribution is the introduction of active paths, enhancing directly designed global and local explanations within the LBBNN framework. The latter are exact with theoretical guarantees and do not require post hoc external tools.
Eirik Høyheim, Lars Skaaret-Lund, Solve Sæbø +1
Mar 13, 2025math.NA

Numerical stability analysis of large language models

Transformers are the state-of-the-art architecture for large language models, and a key to their scalability is the strategic usage of low-precision arithmetic. We develop a mixed-precision analysis of transformer inference, deriving bounds for the condition numbers and forward error of the architecture's constituent parts. Notably, we compare the numerical stability of LayerNorm and RMSNorm in the massive-outlier regime, tighten the error bound of softmax in the presence of attention sinks, and quantify the impact of its shifted evaluation on the sensitivity to perturbations. Furthermore, we derive novel sequence-length-independent bounds on the local Lipschitz constant of self-attention. Our worst-case error bound for transformer inference suggests that its numerical stability is determined by the interplay between weight magnitude and the growth of the residual stream. Crucially, and as validated by experiments with GPT-2, our analysis establishes that the scaling of residual-projection weights preserves the propagation of the relative rounding error unless it forces a qualitative transition in the dynamics of the residual stream.
Stanislav Budzinskiy, Wenyi Fang, Longbin Zeng +1
Mar 11, 2025cs.SE

Simulator Ensembles for Trustworthy Autonomous Driving Systems Testing

Scenario-based testing with driving simulators is extensively used to identify failing conditions of automated driving assistance systems (ADAS). However, existing studies have shown that repeated test execution in the same as well as in distinct simulators can yield different outcomes, which can be attributed to sources of flakiness or different implementations of the physics. In this paper, we present MultiSim, a novel approach to multi-simulation ADAS testing based on a search-based testing approach that leverages an ensemble of simulators to identify failure-inducing, simulator-agnostic test scenarios. During the search, each scenario is evaluated jointly on multiple simulators. Scenarios that produce consistent results across simulators are prioritized for further exploration, while those that fail on only a subset of simulators are given less priority, as they may reflect simulator-specific issues rather than generalizable failures. Our empirical study, which involves testing three lane-keeping ADAS on different pairs of three widely used simulators, demonstrates that MultiSim outperforms single-simulator testing by achieving, on average, a higher rate of simulator-agnostic failures by 66%. Compared to a state-of-the-art multi-simulator approach that combines the outcome of independent test generation campaigns obtained in different simulators, MultiSim identifies, on average, up to 3.4X more simulator-agnostic failing tests and higher failure rates. To avoid the costly execution of test inputs on which simulators disagree, we propose to predict simulator disagreements and bypass test executions. Our results show that utilizing a surrogate model during the search retains the average number of valid failures and also improves efficiency. Our findings indicate that combining an ensemble of simulators is a promising approach for the automated cross-replication in ADAS testing.
Lev Sorokin, Matteo Biagiola, Andrea Stocco
Mar 11, 2025cs.CV

SpurLens: Automatic Detection of Spurious Cues in Multimodal LLMs

Unimodal vision models are known to rely on spurious correlations, but it remains unclear to what extent Multimodal Large Language Models (MLLMs) exhibit similar biases despite language supervision. In this paper, we investigate spurious bias in MLLMs and introduce SpurLens, a pipeline that leverages GPT-4 and open-set object detectors to automatically identify spurious visual cues without human supervision. Our findings reveal that spurious correlations cause two major failure modes in MLLMs: (1) over-reliance on spurious cues for object recognition, where removing these cues reduces accuracy, and (2) object hallucination, where spurious cues amplify the hallucination by over 10x. We validate our findings in various MLLMs and datasets. Beyond diagnosing these failures, we explore potential mitigation strategies, such as prompt ensembling and reasoning-based prompting, and conduct ablation studies to examine the root causes of spurious bias in MLLMs. By exposing the persistence of spurious correlations, our study calls for more rigorous evaluation methods and mitigation strategies to enhance the reliability of MLLMs.
Parsa Hosseini, Sumit Nawathe, Mazda Moayeri +2