ICML 2025 论文列表

Artificial intelligence (AI) has surpassed top human players in a variety of games. In imperfect information games, these achievements have primarily been driven by Counterfactual Regret Minimization (CFR) and its variants for computing Nash equilibrium. However, most existing research has focused on maximizing payoff, while largely neglecting the importance of strategic diversity and the need for varied play styles, thereby limiting AI’s adaptability to different user preferences. To address this gap, we propose Preference-CFR (Pref-CFR), a novel method that incorporates two key parameters: preference degree and vulnerability degree. These parameters enable the AI to adjust its strategic distribution within an acceptable performance loss threshold, thereby enhancing its adaptability to a wider range of strategic demands. In our experiments with Texas Hold’em, Pref-CFR successfully trained Aggressive and Loose Passive styles that not only match original CFR-based strategies in performance but also display clearly distinct behavioral patterns. Notably, for certain hand scenarios, Pref-CFR produces strategies that diverge significantly from both conventional expert heuristics and original CFR outputs, potentially offering novel insights for professional players.

The recent rapid adoption of large language models (LLMs) highlights the critical need for benchmarking their fairness. Conventional fairness metrics, which focus on discrete accuracy-based evaluations (i.e., prediction correctness), fail to capture the implicit impact of model uncertainty (e.g., higher model confidence about one group over another despite similar accuracy). To address this limitation, we propose an uncertainty-aware fairness metric, UCerf, to enable a fine-grained evaluation of model fairness that is more reflective of the internal bias in model decisions. Furthermore, observing data size, diversity, and clarity issues in current datasets, we introduce a new gender-occupation fairness evaluation dataset with 31,756 samples for co-reference resolution, offering a more diverse and suitable benchmark for modern LLMs. Combining our metric and dataset, we provide insightful comparisons of eight open-source LLMs. For example, Mistral-8B exhibits suboptimal fairness due to high confidence in incorrect predictions, a detail overlooked by Equalized Odds but captured by UCerF. Overall, this work provides a holistic framework for LLM evaluation by jointly assessing fairness and uncertainty, enabling the development of more transparent and accountable AI systems.

We study the computational complexity of approximating general constrained Markov decision processes. Our primary contribution is the design of a polynomial time $(0,\epsilon)$-additive bicriteria approximation algorithm for finding optimal constrained policies across a broad class of recursively computable constraints, including almost-sure, chance, expectation, and their anytime variants. Matching lower bounds imply our approximation guarantees are optimal so long as $P \neq NP$. The generality of our approach results in answers to several long-standing open complexity questions in the constrained reinforcement learning literature. Specifically, we are the first to prove polynomial-time approximability for the following settings: policies under chance constraints, deterministic policies under multiple expectation constraints, policies under non-homogeneous constraints (i.e., constraints of different types), and policies under constraints for continuous-state processes.

This work proposes a simple yet effective sampling framework for combinatorial optimization (CO). Our method builds on discrete Langevin dynamics (LD), an efficient gradient-guided generative paradigm. However, we observe that directly applying LD often leads to limited exploration. To overcome this limitation, we propose the Regularized Langevin Dynamics (RLD), which enforces an expected distance between the sampled and current solutions, effectively avoiding local minima. We develop two CO solvers on top of RLD, one based on simulated annealing (SA), and the other one based on neural network (NN). Empirical results on three classic CO problems demonstrate that both of our methods can achieve comparable or better performance against the previous state-of-the-art (SOTA) SA- and NN-based solvers. In particular, our SA algorithm reduces the runtime of the previous SOTA SA method by up to 80\%, while achieving equal or superior performance. In summary, RLD offers a promising framework for enhancing both traditional heuristics and NN models to solve CO problems. Our code is available at https://github.com/Shengyu-Feng/RLD4CO.

Machine unlearning (MU) aims to remove the influence of specific data points from trained models, enhancing compliance with privacy regulations. However, the vulnerability of basic MU models to malicious unlearning requests in adversarial learning environments has been largely overlooked. Existing adversarial MU attacks suffer from three key limitations: inflexibility due to pre-defined attack targets, inefficiency in handling multiple attack requests, and instability caused by non-convex loss functions. To address these challenges, we propose a Flexible, Efficient, and Stable Attack (DDPA). First, leveraging Carathéodory's theorem, we introduce a convex polyhedral approximation to identify points in the loss landscape where convexity approximately holds, ensuring stable attack performance. Second, inspired by simplex theory and John's theorem, we develop a regular simplex detection technique that maximizes coverage over the parameter space, improving attack flexibility and efficiency. We theoretically derive the proportion of the effective parameter space occupied by the constructed simplex. We evaluate the attack success rate of our DDPA method on real datasets against state-of-the-art machine unlearning attack methods. Our source code is available at https://github.com/zzz0134/DDPA.

Variational data assimilation estimates the dynamical system states by minimizing a cost function that fits the numerical models with the observational data. Although four-dimensional variational assimilation (4D-Var) is widely used, it faces high computational costs in complex nonlinear systems and depends on imperfect state-observation mappings. Deep learning (DL) offers more expressive approximators, while integrating DL models into 4D-Var is challenging due to their nonlinearities and lack of theoretical guarantees in assimilation results. In this paper, we propose \textit{Tensor-Var}, a novel framework that integrates kernel conditional mean embedding (CME) with 4D-Var to linearize nonlinear dynamics, achieving convex optimization in a learned feature space. Moreover, our method provides a new perspective for solving 4D-Var in a linear way, offering theoretical guarantees of consistent assimilation results between the original and feature spaces. To handle large-scale problems, we propose a method to learn deep features (DFs) using neural networks within the Tensor-Var framework. Experiments on chaotic systems and global weather prediction with real-time observations show that Tensor-Var outperforms conventional and DL hybrid 4D-Var baselines in accuracy while achieving a 10- to 20-fold speed improvement.

As AI systems become increasingly capable and influential, ensuring their alignment with human values, preferences, and goals has become a critical research focus. Current alignment methods primarily focus on designing algorithms and loss functions but often underestimate the crucial role of data. This paper advocates for a shift towards data-centric AI alignment, emphasizing the need to enhance the quality and representativeness of data used in aligning AI systems. In this position paper, we highlight key challenges associated with both human-based and AI-based feedback within the data-centric alignment framework. Through qualitative analysis, we identify multiple sources of unreliability in human feedback, as well as problems related to temporal drift, context dependence, and AI-based feedback failing to capture human values due to inherent model limitations. We propose future research directions, including improved feedback collection practices, robust data-cleaning methodologies, and rigorous feedback verification processes. We call for future research into these critical directions to ensure, addressing gaps that persist in understanding and improving data-centric alignment practices.

The notion of duality -- that a given physical system can have two different mathematical descriptions -- is a key idea in modern theoretical physics. Establishing a duality in lattice statistical mechanics models requires the construction of a dual Hamiltonian and a map from the original to the dual observables. By using neural networks to parameterize these maps and introducing a loss function that penalises the difference between correlation functions in original and dual models, we formulate the process of duality discovery as an optimization problem. We numerically solve this problem and show that our framework can rediscover the celebrated Kramers-Wannier duality for the 2d Ising model, numerically reconstructing the known mapping of temperatures. We further investigate the 2d Ising model deformed by a plaquette coupling and find families of ``approximate duals''. We discuss future directions and prospects for discovering new dualities within this framework.

Fast and scalable alignment of time series is a fundamental challenge in many domains. The standard solution, Dynamic Time Warping (DTW), struggles with poor scalability and sensitivity to noise. We introduce TimePoint, a self-supervised method that dramatically accelerates DTW-based alignment while typically improving alignment accuracy by learning keypoints and descriptors from synthetic data. Inspired by 2D keypoint detection but carefully adapted to the unique challenges of 1D signals, TimePoint leverages efficient 1D diffeomorphisms, which effectively model nonlinear time warping, to generate realistic training data. This adaptation, along with fully convolutional and wavelet convolutional architectures, enables the extraction of informative keypoints and descriptors. Applying DTW to these sparse representations yields major speedups and typically higher alignment accuracy than standard DTW applied to the full signals. Despite being trained solely on synthetic data, TimePoint generalizes well to real-world time series. Extensive experiments demonstrate that TimePoint consistently achieves faster and more accurate alignments than standard DTW, making it a scalable solution for time-series analysis. Our code is available at https://github.com/ BGU-CS-VIL/TimePoint.

Inferring Gene Regulatory Networks (GRNs) from gene expression data is crucial for understanding biological processes. While supervised models are reported to achieve high performance for this task, they rely on costly ground truth (GT) labels and risk learning gene-specific biases—such as class imbalances of GT interactions—rather than true regulatory mechanisms. To address these issues, we introduce InfoSEM, an unsupervised generative model that leverages textual gene embeddings as informative priors, improving GRN inference without GT labels. InfoSEM can also integrate GT labels as an additional prior when available, avoiding biases and further enhancing performance. Additionally, we propose a biologically motivated benchmarking framework that better reflects real-world applications such as biomarker discovery and reveals learned biases of existing supervised methods. InfoSEM outperforms existing models by 38.5% across four datasets using textual embeddings prior and further boosts performance by 11.1% when integrating labeled data as priors.

Adversarial examples have been shown to deceive Deep Neural Networks (DNNs), raising widespread concerns about this security threat. More seriously, as different DNN models share critical features, feature-level attacks can generate transferable adversarial examples, thereby deceiving black-box models in real-world scenarios. Nevertheless, we have theoretically discovered the principle behind the limited transferability of existing feature-level attacks: Their attack effectiveness is essentially equivalent to perturbing features in one step along the direction of feature importance in the feature space, despite performing multiple perturbations in the pixel space. This finding indicates that existing feature-level attacks are inefficient in disrupting features through multiple pixel-space perturbations. To address this problem, we propose a P2FA that efficiently perturbs features multiple times. Specifically, we directly shift the perturbed space from pixel to feature space. Then, we perturb the features multiple times rather than just once in the feature space with the guidance of feature importance to enhance the efficiency of disrupting critical shared features. Finally, we invert the perturbed features to the pixels to generate more transferable adversarial examples. Numerous experimental results strongly demonstrate the superior transferability of P2FA over State-Of-The-Art (SOTA) attacks.

We investigate the transformer's capability for in-context learning (ICL) to simulate the training process of deep models. Our key contribution is providing a positive example of using a transformer to train a deep neural network by gradient descent in an implicit fashion via ICL. Specifically, we provide an explicit construction of a $(2N+4)L$-layer transformer capable of simulating $L$ gradient descent steps of an $N$-layer ReLU network through ICL. We also give the theoretical guarantees for the approximation within any given error and the convergence of the ICL gradient descent. Additionally, we extend our analysis to the more practical setting using Softmax-based transformers. We validate our findings on synthetic datasets for 3-layer, 4-layer, and 6-layer neural networks. The results show that ICL performance matches that of direct training.

Large language models (LLMs) have made significant strides in code translation tasks. However, ensuring both the correctness and readability of translated code remains a challenge, limiting their effective adoption in real-world software development. In this work, we propose F2STrans, a function-to-style guiding paradigm designed to progressively improve the performance of LLMs in code translation. Our approach comprises two key stages: (1) Functional learning, which optimizes translation correctness using high-quality source-target code pairs mined from online programming platforms, and (2) Style learning, which improves translation readability by incorporating both positive and negative style examples. Additionally, we introduce a novel code translation benchmark that includes up-to-date source code, extensive test cases, and manually annotated ground-truth translations, enabling comprehensive functional and stylistic evaluations. Experiments on both our new benchmark and existing datasets demonstrate that our approach significantly improves code translation performance. Notably, our approach enables Qwen-1.5B to outperform prompt-enhanced Qwen-32B and GPT-4 on average across 20 diverse code translation scenarios.

Natural gradient methods for PINNs have achieved state-of-the-art performance with errors several orders of magnitude smaller than those achieved by standard optimizers such as ADAM or L-BFGS. However, computing natural gradients for PINNs is prohibitively computationally costly and memory-intensive for all but small neural network architectures. We develop a randomized algorithm for natural gradient descent for PINNs that uses sketching to approximate the natural gradient descent direction. We prove that the change of coordinate Gram matrix used in a natural gradient descent update has rapidly-decaying eigenvalues for a one-layer, one-dimensional neural network and empirically demonstrate that this structure holds for four different example problems. Under this structure, our sketching algorithm is guaranteed to provide a near-optimal low-rank approximation of the Gramian. Our algorithm dramatically speeds up computation time and reduces memory overhead. Additionally, in our experiments, the sketched natural gradient outperforms the original natural gradient in terms of accuracy, often achieving an error that is an order of magnitude smaller. Training time for a network with around 5,000 parameters is reduced from several hours to under two minutes. Training can be practically scaled to large network sizes; we optimize a PINN for a network with over a million parameters within a few minutes, a task for which the full Gram matrix does not fit in memory.

Graph learning tasks often hinge on identifying key substructure patterns---such as triadic closures in social networks or benzene rings in molecular graphs---that underpin downstream performance. However, most existing graph neural networks (GNNs) rely on message passing, which aggregates local neighborhood information iteratively and struggles to explicitly capture such fundamental motifs, like triangles, $k$-cliques, and rings. This limitation hinders both expressiveness and long-range dependency modeling. In this paper, we introduce the Neural Graph Pattern Machine (GPM), a novel framework that bypasses message passing by learning directly from graph substructures. GPM efficiently extracts, encodes, and prioritizes task-relevant graph patterns, offering greater expressivity and improved ability to capture long-range dependencies. Empirical evaluations across four standard tasks---node classification, link prediction, graph classification, and graph regression---demonstrate that GPM outperforms state-of-the-art baselines. Further analysis reveals that GPM exhibits strong out-of-distribution generalization, desirable scalability, and enhanced interpretability. Code and datasets are available at: https://github.com/Zehong-Wang/GPM.

Large language model inference is both memory-intensive and time-consuming, often requiring distributed algorithms to efficiently scale. Various model parallelism strategies are used in multi-gpu training and inference to partition computation across multiple devices, reducing memory load and computation time. However, using model parallelism necessitates communication of information between GPUs, which has been a major bottleneck and limits the gains obtained by scaling up the number of devices. We introduce Ladder Residual, a simple architectural modification applicable to all residual-based models that enables straightforward overlapping that effectively hides the latency of communication. **Our insight is that in addition to systems optimization, one can also redesign the model architecture to decouple communication from computation.** While Ladder Residual can allow communication-computation decoupling in conventional parallelism patterns, we focus on Tensor Parallelism in this paper, which is particularly bottlenecked by its heavy communication. For a Transformer model with 70B parameters, applying Ladder Residual to all its layers can achieve 29% end-to-end wall clock speed up at inference time with TP sharding over 8 devices. We refer the resulting Transformer model as the Ladder Transformer. We train a 1B and 3B Ladder Transformer from scratch and observe comparable performance to a standard dense transformer baseline. We also show that it is possible to convert parts of the Llama-3.1 8B model to our Ladder Residual architecture with minimal accuracy degradation by only retraining for 3B tokens.

Structured Kernel Interpolation (SKI) scales Gaussian Processes (GPs) by approximating the kernel matrix via inducing point interpolation, achieving linear computational complexity. However, it lacks rigorous theoretical error analysis. This paper bridges this gap by proving error bounds for the SKI Gram matrix and examining their effect on hyperparameter estimation and posterior inference. We further provide a practical guide to selecting the number of inducing points under convolutional cubic interpolation: they should grow as \(n^{d/3}\) for error control. Crucially, we identify two dimensionality regimes for the SKI Gram matrix spectral norm error vs. complexity trade-off. For \(d<3\), \textit{any} error tolerance can achieve linear time for sufficiently large sample size. For \(d\geq 3\), the error must \textit{increase} with sample size for our guarantees to hold. Our analysis provides key insights into SKI's scalability-accuracy trade-offs, establishing precise conditions for achieving linear-time GP inference with controlled error.

Generalizing causal effects from Randomized Controlled Trials (RCTs) to target populations across diverse environments is of significant practical importance, as RCTs are often costly and logistically complex to conduct. A key challenge is environmental shift, defined as changes in the distribution and availability of covariates between source and target environments. A common approach addressing this challenge is to identify a separating set--covariates that govern both treatment effect heterogeneity and environmental differences--and combine RCT samples with target populations matched on this set. However, this approach assumes that the separating set is fully observed and shared across datasets, an assumption often violated in practice. We propose a novel Two-Stage Doubly Robust (2SDR) method that relaxes this assumption by allowing the separating set to be observed in only one of the two datasets. 2SDR leverages shadow variables to impute missing components of the separating set and generalize treatment effects across environments in a two-stage procedure. We show the identification of causal effects in target environments under 2SDR and demonstrate its effectiveness through extensive experiments on both synthetic and real-world datasets.

Auction-based Federated Learning (AFL) has emerged as an important research field in recent years. The prevailing strategies for FL data consumers (DCs) assume that the entire team of the required data owners (DOs) for an FL task must be assembled before training can commence. In practice, a DC can trigger the FL training process multiple times. DOs can thus be gradually recruited over multiple FL model training sessions. Existing bidding strategies for AFL DCs are not designed to handle such scenarios. Therefore, the problem of multi-session AFL remains open. To address this problem, we propose the Multi-session Budget Optimization Strategy for forward Auction-based Federated Learning (MBOS-AFL). Based on hierarchical reinforcement learning, MBOS-AFL jointly optimizes intersession budget pacing and intra-session bidding for AFL DCs, with the objective of maximizing the total utility. Extensive experiments on six benchmark datasets show that it significantly outperforms seven state-of-the-art approaches. On average, MBOS-AFL achieves 12.28% higher utility, 14.52% more data acquired through auctions for a given budget, and 1.23% higher test accuracy achieved by the resulting FL model compared to the best baseline. To the best of our knowledge, it is the first budget optimization decision support method with budget pacing capability designed for DCs in multi-session forward AFL.