ICML 2025 论文列表

There is strong agreement that generative AI should be regulated, but strong disagreement on how to approach regulation. While some argue that AI regulation should mostly rely on extensions of existing laws, others argue that entirely new laws and regulations are needed to ensure that generative AI benefits society. In this position paper, we argue that the debates on generative AI regulation can be informed by evidence on social media regulation. For example, AI companies have faced allegations of political bias which resemble the allegations social media companies have faced. First, we compare and contrast the affordances of generative AI and social media to highlight their similarities and differences. Then, we discuss four specific policy recommendations based on the evolution of social media and their regulation: (1) counter bias and perceptions thereof (e.g., via transparency, oversight boards, researcher access, democratic input), (2) address specific regulatory concerns (e.g., youth wellbeing, election integrity) and invest in trust and safety, (3) promote computational social science research, and (4) take on a more global perspective. Applying lessons learnt from social media regulation to generative AI regulation can save effort and time, and prevent avoidable mistakes.

Sharp generalization bound for neural networks trained by gradient descent (GD) is of central interest in statistical learning theory and deep learning. In this paper, we consider nonparametric regression by an over-parameterized two-layer NN trained by GD. We show that, if the neural network is trained by GD with early stopping, then the trained network renders a sharp rate of the nonparametric regression risk of $O(\epsilon_n^2)$, which is the same rate as that for the classical kernel regression trained by GD with early stopping, where $\epsilon_n$ is the critical population rate of the Neural Tangent Kernel (NTK) associated with the network and $n$ is the size of the training data. It is remarked that our result does not require distributional assumptions on the covariate as long as the covariate lies on the unit sphere, in a strong contrast with many existing results which rely on specific distributions such as the spherical uniform data distribution or distributions satisfying certain restrictive conditions. As a special case of our general result, when the eigenvalues of the associated NTK decay at a rate of $\lambda_j \asymp j^{-\frac{d}{d-1}}$ for $j \ge 1$ which happens under certain distributional assumption such as the training features follow the spherical uniform distribution, we immediately obtain the minimax optimal rate of $O(n^{-\frac{d}{2d-1}})$, which is the major results of several existing works in this direction. The neural network width in our general result is lower bounded by a function of only $d$ and $\epsilon_n$, and such width does not depend on the minimum eigenvalue of the empirical NTK matrix whose lower bound usually requires additional assumptions on the training data. Our results are built upon two significant technical results which are of independent interest. First, uniform convergence to the NTK is established during the training process by GD, so that we can have a nice decomposition of the neural network function at any step of the GD into a function in the Reproducing Kernel Hilbert Space associated with the NTK and an error function with a small $L^{\infty}$-norm. Second, local Rademacher complexity is employed to tightly bound the Rademacher complexity of the function class comprising all the possible neural network functions obtained by GD. Our result formally fills the gap between training a classical kernel regression model and training an over-parameterized but finite-width neural network by GD for nonparametric regression without distributional assumptions about the spherical covariate.

Neural Architecture Search (NAS) has recently outperformed hand-designed networks in various artificial intelligence areas. However, previous works only target a pre-defined task. For a new task in few-shot learning (FSL) scenarios, the architecture is either searched from scratch, which is neither efficient nor flexible, or borrowed architecture from the ones obtained on other tasks, which may lead to sub-optimal. Can we select the best neural architectures without involving any training and eliminate a significant portion of the search cost for new tasks in FSL? In this work, we provide an affirmative answer by proposing a novel information bottleneck (IB) theory driven \textit{Few-shot Neural Architecture Search} (dubbed, IBFS) framework to address this issue. We first derive that the global convergence of Model-agnostic meta-learning (MAML) can be guaranteed by only considering the first-order loss landscape. Moreover, motivated by the observation that IB provides a unified view toward understanding machine learning models, we propose a novel Zero-Cost method tailored for FSL to rank and select architectures based on their \textit{expressivity} obtained by IB mechanisms. Extensive experiments show that IBFS achieves state-of-the-art performance in FSL without training, which demonstrates the effectiveness of our IBFS.

Graph Transformers (GTs) have emerged as a promising approach for graph representation learning. Despite their successes, the quadratic complexity of GTs limits scalability on large graphs due to their pair-wise computations. To fundamentally reduce the computational burden of GTs, we propose a primal-dual framework that interprets the self-attention mechanism on graphs as a dual representation. Based on this framework, we develop Primphormer, an efficient GT that leverages a primal representation with linear complexity. Theoretical analysis reveals that Primphormer serves as a universal approximator for functions on both sequences and graphs, while also retaining its expressive power for distinguishing non-isomorphic graphs. Extensive experiments on various graph benchmarks demonstrate that Primphormer achieves competitive empirical results while maintaining a more user-friendly memory and computational costs.

Machine learning is becoming an increasingly valuable tool in mathematics, enabling one to identify subtle patterns across collections of examples so vast that they would be impossible for a single researcher to feasibly review and analyze. In this work, we use graph neural networks to investigate quiver mutation---an operation that transforms one quiver (or directed multigraph) into another---which is central to the theory of cluster algebras with deep connections to geometry, topology, and physics. In the study of cluster algebras, the question of mutation equivalence is of fundamental concern: given two quivers, can one efficiently determine if one quiver can be transformed into the other through a sequence of mutations? In this paper, we use graph neural networks and AI explainability techniques to independently discover mutation equivalence criteria for quivers of type $\tilde{D}$. Along the way, we also show that even without explicit training to do so, our model captures structure within its hidden representation that allows us to reconstruct known criteria from type $D$, adding to the growing evidence that modern machine learning models are capable of learning abstract and general rules from mathematical data.

The goal of protein fitness optimization is to discover new protein variants with enhanced fitness for a given use. The vast search space and the sparsely populated fitness landscape, along with the discrete nature of protein sequences, pose significant challenges when trying to determine the gradient towards configurations with higher fitness. We introduce *Variational Latent Generative Protein Optimization* (VLGPO), a variational perspective on fitness optimization. Our method embeds protein sequences in a continuous latent space to enable efficient sampling from the fitness distribution and combines a (learned) flow matching prior over sequence mutations with a fitness predictor to guide optimization towards sequences with high fitness. VLGPO achieves state-of-the-art results on two different protein benchmarks of varying complexity. Moreover, the variational design with explicit prior and likelihood functions offers a flexible plug-and-play framework that can be easily customized to suit various protein design tasks.

Fourier Neural Operators (FNOs) offer a principled approach for solving complex partial differential equations (PDEs). However, scaling them to handle more complex PDEs requires increasing the number of Fourier modes, which significantly expands the number of model parameters and makes hyperparameter tuning computationally impractical. To address this, we introduce $\mu$**Transfer-FNO**, a zero-shot hyperparameter transfer technique that enables optimal configurations, tuned on smaller FNOs, to be directly applied to billion-parameter FNOs _without_ additional tuning. Building on the Maximum Update Parametrization ($\mu$P) framework, we mathematically derive a parametrization scheme that facilitates the transfer of optimal hyperparameters across models with different numbers of Fourier modes in FNOs, which is validated through extensive experiments on various PDEs. Our empirical study shows that $\mu$Transfer-FNO reduces computational cost for tuning hyperparameters on large FNOs while maintaining or improving accuracy.

This paper provides a comprehensive analysis of variational inference in latent variable models for survival analysis, emphasizing the distinctive challenges associated with applying variational methods to survival data. We identify a critical weakness in the existing methodology, demonstrating how a poorly designed variational distribution may hinder the objective of survival analysis tasks—modeling time-to-event distributions. We prove that the optimal variational distribution, which perfectly bounds the log-likelihood, may depend on the censoring mechanism. To address this issue, we propose censor-dependent variational inference (CDVI), tailored for latent variable models in survival analysis. More practically, we introduce CD-CVAE, a V-structure Variational Autoencoder (VAE) designed for the scalable implementation of CDVI. Further discussion extends some existing theories and training techniques to survival analysis. Extensive experiments validate our analysis and demonstrate significant improvements in the estimation of individual survival distributions.

Combinatorial CRISPR screening enables large-scale identification of synergistic gene pairs for combination therapies, but exhaustive experimentation is infeasible. We introduce NAIAD, an active learning framework that efficiently discovers optimal gene pairs by leveraging single-gene perturbation effects and adaptive gene embeddings that scale with the training data size, mitigating overfitting in small-sample learning while capturing complex gene interactions as more data is collected. Evaluated on four CRISPR datasets with over 350,000 interactions, NAIAD trained on small datasets outperforms existing models by up to 40\%. Its recommendation system prioritizes gene pairs with maximum predicted effects, accelerating discovery with fewer experiments. We also extend NAIAD to optimal drug combination identification among 2,000 candidates. Overall, NAIAD enhances combinatorial perturbation design and drives advances in genomics research and therapeutic development in combination therapy. Our code is publicly available at: https://github.com/NeptuneBio/NAIAD

Online safe reinforcement learning (RL) plays a key role in dynamic environments, with applications in autonomous driving, robotics, and cybersecurity. The objective is to learn optimal policies that maximize rewards while satisfying safety constraints modeled by constrained Markov decision processes (CMDPs). Existing methods achieve sublinear regret under stochastic constraints but often fail in adversarial settings, where constraints are unknown, time-varying, and potentially adversarially designed. In this paper, we propose the Optimistic Mirror Descent Primal-Dual (OMDPD) algorithm, the first to address online CMDPs with anytime adversarial constraints. OMDPD achieves optimal regret $\tilde{\mathcal{O}}(\sqrt{K})$ and strong constraint violation $\tilde{\mathcal{O}}(\sqrt{K})$ without relying on Slater’s condition or the existence of a strictly known safe policy. We further show that access to accurate estimates of rewards and transitions can further improve these bounds. Our results offer practical guarantees for safe decision-making in adversarial environments.

Standard multi-agent reinforcement learning (MARL) algorithms are vulnerable to sim-to-real gaps. To address this, distributionally robust Markov games (RMGs) have been proposed to enhance robustness in MARL by optimizing the worst-case performance when game dynamics shift within a prescribed uncertainty set. RMGs remains under-explored, from reasonable problem formulation to the development of sample-efficient algorithms. Two notorious and open challenges are the formulation of the uncertainty set and whether the corresponding RMGs can overcome the curse of multiagency, where the sample complexity scales exponentially with the number of agents. In this work, we propose a natural class of RMGs inspired by behavioral economics, where each agent's uncertainty set is shaped by both the environment and the integrated behavior of other agents. We first establish the well-posedness of this class of RMGs by proving the existence of game-theoretic solutions such as robust Nash equilibria and coarse correlated equilibria (CCE). Assuming access to a generative model, we then introduce a sample-efficient algorithm for learning the CCE whose sample complexity scales polynomially with all relevant parameters. To the best of our knowledge, this is the first algorithm to break the curse of multiagency for RMGs, regardless of the uncertainty set formulation.

Recent advances in artificial intelligence have been fueled by the development of foundation models such as BERT, GPT, T5, and Vision Transformers. These models are first pretrained on vast and diverse datasets and then adapted to specific downstream tasks, often with significantly less data. However, the mechanisms behind the success of this ubiquitous pretrain-then-adapt paradigm remain underexplored, particularly the characteristics of pretraining checkpoints that enhance downstream adaptation. We introduce a Bayesian model selection criterion, called the downstream free energy, which quantifies a checkpoint’s adaptability by measuring the concentration of nearby favorable parameters for a downstream task. We demonstrate that this Bayesian model selection criterion can be effectively implemented without access to the downstream data or prior knowledge of the downstream task. Furthermore, we provide empirical evidence that the criterion reliably correlates with improved fine-tuning performance, offering a principled approach to predicting model adaptability.

Text watermarking aims to subtly embeds statistical signals into text by controlling the Large Language Model (LLM)'s sampling process, enabling watermark detectors to verify that the output was generated by the specified model. The robustness of these watermarking algorithms has become a key factor in evaluating their effectiveness. Current text watermarking algorithms embed watermarks in high-entropy tokens to ensure text quality. In this paper, we reveal that this seemingly benign design can be exploited by attackers, posing a significant risk to the robustness of the watermark. We introduce a generic efficient paraphrasing attack, the Self-Information Rewrite Attack (SIRA), which leverages the vulnerability by calculating the self-information of each token to identify potential pattern tokens and perform targeted attack. Our work exposes a widely prevalent vulnerability in current watermarking algorithms. The experimental results show SIRA achieves nearly 100\% attack success rates on seven recent watermarking methods with only \$0.88 per million tokens cost. Our approach does not require any access to the watermark algorithms or the watermarked LLM and can seamlessly transfer to any LLM as the attack model even mobile-level models. Our findings highlight the urgent need for more robust watermarking.

Large audio-language models (LALMs), built upon powerful Large Language Models (LLMs), have exhibited remarkable audio comprehension and reasoning capabilities. However, the training of LALMs demands a large corpus of audio-language pairs, which requires substantial costs in both data collection and training resources. In this paper, we propose **MATS**, an audio-language multimodal LLM designed to handle **M**ultiple **A**udio task using solely **T**ext-only **S**upervision. By leveraging pre-trained audio-language alignment models such as CLAP, we develop a text-only training strategy that projects the shared audio-language latent space into LLM latent space, endowing the LLM with audio comprehension capabilities without relying on audio data during training. To further bridge the modality gap between audio and language embeddings within CLAP, we propose the **S**trongly-rel**a**ted **n**oisy **t**ext with **a**udio (**Santa**) mechanism. Santa maps audio embeddings into CLAP language embedding space while preserving essential information from the audio input. Extensive experiments demonstrate that MATS, despite being trained exclusively on text data, achieves competitive performance compared to recent LALMs trained on large-scale audio-language pairs. The code is publicly available in [https://github.com/wangwen-banban/MATS](https://github.com/wangwen-banban/MATS)

Graph foundation models (GFMs) aim to share graph knowledge across diverse domains and tasks to boost graph machine learning. However, existing GFMs rely on hand-designed and fixed graph neural network (GNN) architectures, failing to utilize optimal architectures *w.r.t.* specific domains and tasks, inevitably leading to suboptimal performance in diverse graph domains and tasks. In this paper, we explore graph neural architecture search (GNAS) for GFMs for the first time, which suffers from the problem of *architecture inconsistency*, i.e., the optimal architectures for different tasks and domains vary. We tackle this problem by discovering an invariant graph-architecture relationship across domains and tasks, which imposes three challenges: i) how to capture invariant and variant patterns; ii) how to customize architectures to adapt to diverse domains and tasks; iii) how to mitigate the data domination phenomenon during the architecture search process. To address these challenges, we propose **Auto**mated **G**raph **F**oundation **M**odel with Adaptive Architecture Customization (**AutoGFM**), providing a theoretical analysis to demonstrate the limitations of existing GNAS. Specifically, we first propose a disentangled contrastive graph encoder to learn invariant and variant patterns. Then, we design an invariant-guided architecture customization strategy to customize architectures for data from diverse domains and tasks. Finally, we propose a curriculum architecture customization mechanism to mitigate the phenomenon of particular data dominating the search process. Extensive experiments demonstrate that **AutoGFM** outperforms baselines, achieving state-of-the-art performance.

Sparse dictionary learning (DL) has emerged as a powerful approach to extract semantically meaningful concepts from the internals of large language models (LLMs) trained mainly in the text domain. In this work, we explore whether DL can extract meaningful concepts from less human-interpretable scientific data, such as vision foundation models trained on cell microscopy images, where limited prior knowledge exists about which high-level concepts should arise. We propose a novel combination of a sparse DL algorithm, Iterative Codebook Feature Learning (ICFL), with a PCA whitening pre-processing step derived from control data. Using this combined approach, we successfully retrieve biologically meaningful concepts, such as cell types and genetic perturbations. Moreover, we demonstrate how our method reveals subtle morphological changes arising from human-interpretable interventions, offering a promising new direction for scientific discovery via mechanistic interpretability in bioimaging.

Federated Distillation (FedKD) relies on lightweight knowledge carriers like logits for efficient client-server communication. Although logit-based methods have demonstrated promise in addressing statistical and architectural heterogeneity in federated learning (FL), current approaches remain constrained by suboptimal temperature calibration during knowledge fusion. To address these limitations, we propose ReT-FHD, a framework featuring: 1) Multi-level Elastic Temperature, which dynamically adjusts distillation intensities across model layers, achieving optimized knowledge transfer between heterogeneous local models; 2) Category-Aware Global Temperature Scaling that implements class-specific temperature calibration based on confidence distributions in global logits, enabling personalized distillation policies; 3) Z-Score Guard, a blockchain-verified validation mechanism mitigating 44\% of label-flipping and model poisoning attacks. Evaluations across diverse benchmarks with varying model/data heterogeneity demonstrate that the ReT-FHD achieves significant accuracy improvements over baseline methods while substantially reducing communication costs compared to existing approaches. Our work establishes that properly calibrated logits can serve as self-sufficient carriers for building scalable and secure heterogeneous FL systems.

Automotive drag coefficient ($C_d$) is pivotal to energy efficiency, fuel consumption, and aerodynamic performance. However, costly computational fluid dynamics (CFD) simulations and wind tunnel tests struggle to meet the rapid-iteration demands of automotive design. We present DragSolver, a Transformer-based framework for rapid and accurate $C_d$ estimation from large-scale, diverse 3D vehicle models. DragSolver tackles four key real-world challenges: (1) multi-scale feature extraction to capture both global shape and fine local geometry; (2) heterogeneous scale normalization to handle meshes with varying sizes and densities; (3) surface-guided gating to suppress internal structures irrelevant to external aerodynamics; and (4) epistemic uncertainty estimation via Monte Carlo dropout for risk-aware design. Extensive evaluations on three industrial-scale datasets (DrivaerNet, DrivaerNet++, and DrivaerML) show that DragSolver outperforms existing approaches in accuracy and generalization, achieving an average reduction of relative $L_2$ error by 58.7% across real-world datasets. Crucially, DragSolver is the first to achieve reliable, real-time $C_d$ inference on production-level automotive geometries.

We introduce ResGen, an efficient Residual Vector Quantization (RVQ)-based generative model for high-fidelity generation with fast sampling. RVQ improves data fidelity by increasing the number of quantization steps, referred to as depth, but deeper quantization typically increases inference steps in generative models. To address this, ResGen directly predicts the vector embedding of collective tokens rather than individual ones, ensuring that inference steps remain independent of RVQ depth. Additionally, we formulate token masking and multi-token prediction within a probabilistic framework using discrete diffusion and variational inference. We validate the efficacy and generalizability of the proposed method on two challenging tasks across different modalities: conditional image generation on ImageNet 256×256 and zero-shot text-to-speech synthesis. Experimental results demonstrate that ResGen outperforms autoregressive counterparts in both tasks, delivering superior performance without compromising sampling speed. Furthermore, as we scale the depth of RVQ, our generative models exhibit enhanced generation fidelity or faster sampling speeds compared to similarly sized baseline models.