GenAI4ELab/papercli-papers huggingface dataset:
Physics-Informed Weakly Supervised Learning For Interatomic Potentials
Authors: Makoto Takamoto; Viktor Zaverkin; Mathias Niepert
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Machine learning is playing an increasingly important role in computational chemistry and materials science, complementing expensive ab initio and first-principles methods. However, machine-learned interatomic potentials (MLIPs) often struggle with generalization and robustness, leading to unphysical energy and force predictions in atomistic simulations. To address this, we propose a physics-informed, weakly supervised training framework for MLIPs. Our method introduces two novel loss functions: one based on Taylor expansions of the potential energy and another enforcing conservative force constraints. This approach enhances accuracy, particularly in low-data regimes, and reduces the reliance on large, expensive training datasets. Extensive experiments across benchmark datasets show up to 2× reductions in energy and force errors for multiple baseline models. Additionally, our method improves the stability of molecular dynamics simulations and facilitates effective fine-tuning of ML foundation models on sparse, high-accuracy ab initio data. An implementation of our method and scripts for executing experiments are available at \url{https://github.com/nec-research/PICPS-ML4Sci}.
OptMATH: A Scalable Bidirectional Data Synthesis Framework for Optimization Modeling
Authors: Hongliang Lu; Zhonglin Xie; Yaoyu Wu; Can Ren; Yuxuan Chen; Zaiwen Wen
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Despite the rapid development of large language models (LLMs), a fundamental challenge persists: the lack of high-quality optimization modeling datasets hampers LLMs' robust modeling of practical optimization problems from natural language descriptions (NL). This data scarcity also contributes to the generalization difficulties experienced by learning-based methods.
To address these challenges, we propose a scalable framework for synthesizing a high-quality dataset, named OptMATH. Starting from curated seed data with mathematical formulations (MF), this framework automatically generates problem data (PD) with controllable complexity. Then, a back-translation step is employed to obtain NL. To verify the correspondence between the NL and the PD, a forward modeling step followed by rejection sampling is used. The accepted pairs constitute the training part of OptMATH. Then a collection of rejected pairs is identified and further filtered. This collection serves as a new benchmark for optimization modeling, containing difficult instances whose lengths are much longer than these of NL4OPT and MAMO.
Through extensive experiments, we demonstrate that models of various sizes (0.5B-32B parameters) trained on OptMATH achieve superior results on multiple modeling benchmarks, thereby validating the effectiveness and scalability of our approach. The OptMATH dataset and related resources are available at \url{https://github.com/optsuite/OptMATH}.
Non-Stationary Predictions May Be More Informative: Exploring Pseudo-Labels with a Two-Phase Pattern of Training Dynamics
Authors: Hongbin Pei; Jingxin Hai; Yu Li; Huiqi Deng; Denghao Ma; Jie Ma; Pinghui Wang; Jing Tao; Xiaohong Guan
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Pseudo-labeling is a widely used strategy in semi-supervised learning. Existing methods typically select predicted labels with high confidence scores and high training stationarity, as pseudo-labels to augment training sets. In contrast, this paper explores the pseudo-labeling potential of predicted labels that **do not** exhibit these characteristics. We discover a new type of predicted labels suitable for pseudo-labeling, termed *two-phase labels*, which exhibit a two-phase pattern during training: *they are initially predicted as one category in early training stages and switch to another category in subsequent epochs.* Case studies show the two-phase labels are informative for decision boundaries. To effectively identify the two-phase labels, we design a 2-*phasic* metric that mathematically characterizes their spatial and temporal patterns. Furthermore, we propose a loss function tailored for two-phase pseudo-labeling learning, allowing models not only to learn correct correlations but also to eliminate false ones. Extensive experiments on eight datasets show that **our proposed 2-*phasic* metric acts as a powerful booster** for existing pseudo-labeling methods by additionally incorporating the two-phase labels, achieving an average classification accuracy gain of 1.73% on image datasets and 1.92% on graph datasets.
Is Best-of-N the Best of Them? Coverage, Scaling, and Optimality in Inference-Time Alignment
Authors: Audrey Huang; Adam Block; Qinghua Liu; Nan Jiang; Akshay Krishnamurthy; Dylan J Foster
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Recent work on inference-time alignment has established benefits of increasing inference-time computation in language models, but naively scaling compute through techniques like Best-of-N sampling can cause performance to degrade due to reward hacking. Toward a theoretical understanding of how to best leverage additional computation, we formalize inference-time alignment as improving a pre-trained policy’s responses for a prompt of interest, given access to an imperfect reward model. We analyze the performance of inference-time alignment algorithms in terms of (i) response quality, and (ii) compute, and provide new results that highlight the importance of the pre-trained policy’s coverage over high-quality responses for performance and compute scaling: (1) We show that Best-of-N alignment with an ideal N can achieve optimal performance under stringent notions of coverage, but provably suffers from reward hacking when N is large, and fails to achieve tight guarantees under more realistic coverage conditions; (2) We introduce InferenceTimePessimism, a new algorithm which mitigates reward hacking through deliberate use of inference-time compute, implementing pessimism in the face of uncertainty; we prove that its performance is optimal and scaling-monotonic, i.e., does ot degrade as N increases. We complement our theoretical results with experiments that demonstrate the practicality of our algorithm across a variety of tasks and models.
Diving into Self-Evolving Training for Multimodal Reasoning
Authors: Wei Liu; Junlong Li; Xiwen Zhang; Fan Zhou; Yu Cheng; Junxian He
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Self-evolving training—where models iteratively learn from their own outputs—has emerged as a key approach for complex reasoning tasks, addressing the scarcity of high-quality chain-of-thought data. However, its effectiveness in multimodal reasoning, a domain more intricate than text-only reasoning, remains underexplored, and the understanding of critical factors in this training paradigm remains limited. Furthermore, a central challenge for this training method is performance saturation, which impedes further improvements and scalability. Inspired by reinforcement learning (RL), in this paper, we reframe self-evolving training for multimodal reasoning through the lens of RL, identifying three pivotal factors: $\textit{Training Method}$, $\textit{Reward Model}$, and $\textit{Prompt Variation}$. Through systematic analysis, we establish relatively optimal design principles that significantly enhance multimodal reasoning capabilities. Moreover, delving deeper into training dynamics, we uncover the roots of saturation and propose a new automatic balancing mechanism to mitigate this limitation. Building on these insights, we propose M-STaR (**M**ultimodal **S**elf-evolving **T**r**a**ining for **R**easoning), a framework that achieves consistent performance gains across models of varying sizes and diverse benchmarks. All resources will be made publicly available.
SIMPLEMIX: Frustratingly Simple Mixing of Off- and On-policy Data in Language Model Preference Learning
Authors: Tianjian Li; Daniel Khashabi
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Aligning language models with human preferences relies on pairwise preference datasets. While some studies suggest that on-policy data consistently outperforms off-policy data for preference learning, others indicate that the advantages of on-policy data are task-dependent, highlighting the need for a systematic exploration of their interplay.

In this work, we show that on-policy and off-policy data offer complementary strengths: on-policy data is particularly effective for reasoning tasks like math and coding, while off-policy data performs better on subjective tasks such as creative writing and making personal recommendations. Guided by these findings, we introduce SimpleMix, an approach to combine the complementary strengths of on-policy and off-policy preference learning by simply mixing these two data sources. Our empirical results across diverse tasks and benchmarks demonstrate that SimpleMix substantially improves language model alignment. Specifically, SimpleMix improves upon on-policy DPO and off-policy DPO by an average of 6.03 on Alpaca Eval 2.0. Moreover, it surpasses prior approaches that are much more complex in combining on- and off-policy data, such as HyPO and DPO-Mix-P, by an average of 3.05. These findings validate the effectiveness and efficiency of SimpleMix for enhancing preference-based alignment.
Learning Joint Interventional Effects from Single-Variable Interventions in Additive Models
Authors: Armin Kekić; Sergio Hernan Garrido Mejia; Bernhard Schölkopf
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Estimating causal effects of joint interventions on multiple variables is crucial in many domains, but obtaining data from such simultaneous interventions can be challenging. Our study explores how to learn joint interventional effects using only observational data and single-variable interventions. We present an identifiability result for this problem, showing that for a class of nonlinear additive outcome mechanisms, joint effects can be inferred without access to joint interventional data. We propose a practical estimator that decomposes the causal effect into confounded and unconfounded contributions for each intervention variable. Experiments on synthetic data demonstrate that our method achieves performance comparable to models trained directly on joint interventional data, outperforming a purely observational estimator.
Causality Inspired Federated Learning for OOD Generalization
Authors: Jiayuan Zhang; Xuefeng Liu; Jianwei Niu; Shaojie Tang; Haotian Yang; Xinghao Wu
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The out-of-distribution (OOD) generalization problem in federated learning (FL) has recently attracted significant research interest. A common approach, derived from centralized learning, is to extract causal features which exhibit causal relationships with the label.  However, in FL, the global feature extractor typically captures only invariant causal features shared across clients and thus discards many other causal features that are potentially useful for OOD generalization. To address this problem, we propose FedUni, a simple yet effective architecture trained to extract all possible causal features from any input. FedUni consists of a comprehensive feature extractor, designed to identify a union of all causal feature types in the input, followed by a feature compressor, which discards potential \textit{inactive} causal features.  With this architecture, FedUni can benefit from collaborative training in FL while avoiding the cost of model aggregation (i.e., extracting only invariant features). In addition, to further enhance the feature extractor's ability to capture causal features, FedUni add a causal intervention module on the client side, which employs a counterfactual generator to generate counterfactual examples that simulate distributions shifts. Extensive experiments and theoretical analysis demonstrate that our method significantly improves OOD generalization performance.
Policy Gradient with Tree Expansion
Authors: Gal Dalal; Assaf Hallak; Gugan Thoppe; Shie Mannor; Gal Chechik
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Policy gradient methods are notorious for having a large variance and high sample complexity. To mitigate this, we introduce SoftTreeMax---a generalization of softmax that employs planning. In SoftTreeMax, we extend the traditional logits with the multi-step discounted cumulative reward, topped with the logits of future states. We analyze SoftTreeMax and explain how tree expansion helps to reduce its gradient variance. We prove that the variance depends on the chosen tree-expansion policy. Specifically, we show that the closer the induced transitions are to being state-independent, the stronger the variance decay. With approximate forward models, we prove that the resulting gradient bias diminishes with the approximation error while retaining the same variance reduction. Ours is the first result to bound the gradient bias for an approximate model. In a practical implementation of SoftTreeMax we utilize a parallel GPU-based simulator for fast and efficient tree expansion. Using this implementation in Atari, we show that SoftTreeMax reduces the gradient variance by three orders of magnitude. This leads to better sample complexity and improved performance compared to distributed PPO.
The Ripple Effect: On Unforeseen Complications of Backdoor Attacks
Authors: Rui Zhang; Yun Shen; Hongwei Li; Wenbo Jiang; Hanxiao Chen; Yuan Zhang; Guowen Xu; Yang Zhang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Recent research highlights concerns about the trustworthiness of third-party Pre-Trained Language Models (PTLMs) due to potential backdoor attacks.
These backdoored PTLMs, however, are effective only for specific pre-defined downstream tasks.
In reality, these PTLMs can be adapted to many other unrelated downstream tasks.
Such adaptation may lead to unforeseen consequences in downstream model outputs, consequently raising user suspicion and compromising attack stealthiness.
We refer to this phenomenon as backdoor complications.
In this paper, we undertake the first comprehensive quantification of backdoor complications.
Through extensive experiments using 4 prominent PTLMs and 16 text classification benchmark datasets, we demonstrate the widespread presence of backdoor complications in downstream models fine-tuned from backdoored PTLMs.
The output distribution of triggered samples significantly deviates from that of clean samples.
Consequently, we propose a backdoor complication reduction method leveraging multi-task learning to mitigate complications without prior knowledge of downstream tasks.
The experimental results demonstrate that our proposed method can effectively reduce complications while maintaining the efficacy and consistency of backdoor attacks.
Average Sensitivity of Hierarchical $k$-Median Clustering
Authors: Shijie Li; Weiqiang He; Ruobing Bai; Pan Peng
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Hierarchical clustering is a widely used method for unsupervised learning with numerous  applications. However, in the application of modern algorithms, the datasets studied are usually large and dynamic. If the hierarchical clustering is sensitive to small perturbations of the dataset, the usability of the algorithm will be greatly reduced. 

In this paper, we focus on the hierarchical $k$ -median clustering problem, which bridges hierarchical and centroid-based clustering while offering theoretical appeal, practical utility, and improved interpretability. We analyze the average sensitivity of algorithms for this problem by measuring the expected change in the output when a random data point is deleted. We propose an efficient algorithm for hierarchical $k$-median clustering and theoretically prove its low average sensitivity and high clustering quality. Additionally, we show that single linkage clustering and a deterministic variant of the CLNSS algorithm exhibit high average sensitivity, making them less stable. Finally, we validate the robustness and effectiveness of our algorithm through experiments.
Heavy-Tailed Linear Bandits: Huber Regression with One-Pass Update
Authors: Jing Wang; Yu-Jie Zhang; Peng Zhao; Zhi-Hua Zhou
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We study the stochastic linear bandits with heavy-tailed noise. Two principled strategies for handling heavy-tailed noise, truncation and median-of-means, have been introduced to heavy-tailed bandits. Nonetheless, these methods rely on specific noise assumptions or bandit structures, limiting their applicability to general settings. The recent work [Huang et al.2024] develop a soft truncation method via the adaptive Huber regression to address these limitations. However, their method suffers undesired computational cost: it requires storing all historical data and performing a full pass over these data at each round. In this paper, we propose a \emph{one-pass} algorithm based on the online mirror descent framework. Our method updates using only current data at each round, reducing the per-round computational cost from $\mathcal{O}(t \log T)$ to $\mathcal{O}(1)$ with respect to current round $t$ and the time horizon $T$, and achieves a near-optimal and variance-aware regret of order $\widetilde{\mathcal{O}}\big(d T^{\frac{1-\varepsilon}{2(1+\varepsilon)}} \sqrt{\sum_{t=1}^T \nu_t^2} + d T^{\frac{1-\varepsilon}{2(1+\varepsilon)}}\big)$ where $d$ is the dimension and $\nu_t^{1+\varepsilon}$ is the $(1+\varepsilon)$-th central moment of reward at round $t$.
One-dimensional Path Convolution
Authors: Xuanshu Luo; Martin Werner
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Two-dimensional (2D) convolutional kernels have dominated convolutional neural networks (CNNs) in image processing. While linearly scaling 1D convolution provides parameter efficiency, its naive integration into CNNs disrupts image locality, thereby degrading performance. This paper presents path convolution (PathConv), a novel CNN design exclusively with 1D operations, achieving ResNet-level accuracy using only 1/3 parameters. To obtain locality-preserving image traversal paths, we analyze Hilbert/Z-order paths and expose a fundamental trade-off: improved proximity for most pixels comes at the cost of excessive distances for other sacrificed ones to their neighbors. We resolve this issue by proposing path shifting, a succinct method to reposition sacrificed pixels. Using the randomized rounding algorithm, we show that three shifted paths are sufficient to offer better locality preservation than trivial raster scanning. To mitigate potential convergence issues caused by multiple paths, we design a lightweight path-aware channel attention mechanism to capture local intra-path and global inter-path dependencies. Experimental results further validate the efficacy of our method, establishing the proposed 1D PathConv as a viable backbone for efficient vision models.
WATCH: Adaptive Monitoring for AI Deployments via Weighted-Conformal Martingales
Authors: Drew Prinster; Xing Han; Anqi Liu; Suchi Saria
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Responsibly deploying artificial intelligence (AI) / machine learning (ML) systems in high-stakes settings arguably requires not only proof of system reliability, but also continual, post-deployment monitoring to quickly detect and address any unsafe behavior. Methods for nonparametric sequential testing---especially conformal test martingales (CTMs) and anytime-valid inference---offer promising tools for this monitoring task. However, existing approaches are restricted to monitoring limited hypothesis classes or ``alarm criteria'' (e.g., detecting data shifts that violate certain exchangeability or IID assumptions), do not allow for online adaptation in response to shifts, and/or cannot diagnose the cause of degradation or alarm. In this paper, we address these limitations by proposing a weighted generalization of conformal test martingales (WCTMs), which lay a theoretical foundation for online monitoring for any unexpected changepoints in the data distribution while controlling false-alarms. For practical applications, we propose specific WCTM algorithms that adapt online to mild covariate shifts (in the marginal input distribution), quickly detect harmful shifts, and diagnose those harmful shifts as concept shifts (in the conditional label distribution) or extreme (out-of-support) covariate shifts that cannot be easily adapted to. On real-world datasets, we demonstrate improved performance relative to state-of-the-art baselines.
Discrete Neural Algorithmic Reasoning
Authors: Gleb Rodionov; Liudmila Prokhorenkova
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Neural algorithmic reasoning aims to capture computations with neural networks by training models to imitate the execution of classical algorithms. While common architectures are expressive enough to contain the correct model in the weight space, current neural reasoners struggle to generalize well on out-of-distribution data. On the other hand, classical computations are not affected by distributional shifts as they can be described as transitions between discrete computational states. In this work, we propose to force neural reasoners to maintain the execution trajectory as a combination of finite predefined states. To achieve this, we separate discrete and continuous data flows and describe the interaction between them. Trained with supervision on the algorithm's state transitions, such models are able to perfectly align with the original algorithm. To show this, we evaluate our approach on multiple algorithmic problems and achieve perfect test scores both in single-task and multitask setups. Moreover, the proposed architectural choice allows us to prove the correctness of the learned algorithms for any test data.
Outlier-Aware Post-Training Quantization for Discrete Graph Diffusion Models
Authors: Zheng Gong; Ying Sun
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Discrete Graph Diffusion Models (DGDMs) mark a pivotal advancement in graph generation, effectively preserving sparsity and structural integrity, thereby enhancing the learning of graph data distributions for diverse generative applications. Despite their potential, DGDMs are computationally intensive due to the numerous low-parameter yet high-computation operations, thereby increasing the need of inference acceleration. A promising solution to mitigate this issue is model quantization. However, existing quantization techniques for Image Diffusion Models (IDMs) face limitations in DGDMs due to differing diffusion processes, while Large Language Model (LLM) quantization focuses on reducing memory access latency of loading large parameters, unlike DGDMs, where inference bottlenecks are computations due to smaller model sizes. To fill this gap, we introduce Bit-DGDM, a post-training quantization framework for DGDMs which incorporates two novel ideas: (i) sparse-dense activation quantization sparsely modeling the activation outliers through adaptively selected, data-free thresholds in full-precision and quantizing the remaining to low-bit, and (ii) ill-conditioned low-rank decomposition decomposing the weights into low-rank component enable faster inference and an $\alpha$-sparsity matrix that models outliers. Extensive experiments demonstrate that Bit-DGDM not only reducing the memory usage from the FP32 baseline by up to $2.8\times$ and achieve up to $2.5\times$ speedup, but also achieve comparable performance to ultra-low precision of up to 4-bit.