ICML 2025 论文列表

Although deep models have been widely explored in solving partial differential equations (PDEs), previous works are primarily limited to data only with up to tens of thousands of mesh points, far from the million-point scale required by industrial simulations that involve complex geometries. In the spirit of advancing neural PDE solvers to real industrial applications, we present Transolver++, a highly parallel and efficient neural solver that can accurately solve PDEs on million-scale geometries. Building upon previous advancements in solving PDEs by learning physical states via Transolver, Transolver++ is further equipped with an extremely optimized parallelism framework and a local adaptive mechanism to efficiently capture eidetic physical states from massive mesh points, successfully tackling the thorny challenges in computation and physics learning when scaling up input mesh size. Transolver++ increases the single-GPU input capacity to million-scale points for the first time and is capable of continuously scaling input size in linear complexity by increasing GPUs. Experimentally, Transolver++ yields 13\% relative promotion across six standard PDE benchmarks and achieves over 20\% performance gain in million-scale high-fidelity industrial simulations, whose sizes are 100$\times$ larger than previous benchmarks, covering car and 3D aircraft designs.

The widespread deployment of general-purpose AI (GPAI) systems introduces significant new risks. Yet the infrastructure, practices, and norms for reporting flaws in GPAI systems remain seriously underdeveloped, lagging far behind more established fields like software security. Based on a collaboration between experts from the fields of software security, machine learning, law, social science, and policy, we identify key gaps in the evaluation and reporting of flaws in GPAI systems. We call for three interventions to advance system safety. First, we propose using standardized AI flaw reports and rules of engagement for researchers in order to ease the process of submitting, reproducing, and triaging flaws in GPAI systems. Second, we propose GPAI system providers adopt broadly-scoped flaw disclosure programs, borrowing from bug bounties, with legal safe harbors to protect researchers. Third, we advocate for the development of improved infrastructure to coordinate distribution of flaw reports across the many stakeholders who may be impacted. These interventions are increasingly urgent, as evidenced by the prevalence of jailbreaks and other flaws that can transfer across different providers' GPAI systems. By promoting robust reporting and coordination in the AI ecosystem, these proposals could significantly improve the safety, security, and accountability of GPAI systems.

Do contemporary diffusion models preserve the class geometry of hyperspherical data? Standard diffusion models rely on isotropic Gaussian noise in the forward process, inherently favoring Euclidean spaces. However, many real-world problems involve non-Euclidean distributions, such as hyperspherical manifolds, where class-specific patterns are governed by angular geometry within hypercones. When modeled in Euclidean space, these angular subtleties are lost, leading to suboptimal generative performance. To address this limitation, we introduce \textbf{HyperSphereDiff} to align hyperspherical structures with directional noise, preserving class geometry and effectively capturing angular uncertainty. We demonstrate both theoretically and empirically that this approach aligns the generative process with the intrinsic geometry of hyperspherical data, resulting in more accurate and geometry-aware generative models. We evaluate our framework on four object datasets and two face datasets, showing that incorporating angular uncertainty better preserves the underlying hyperspherical manifold.

Sparse Autoencoders (SAEs) have emerged as a powerful framework for machine learning interpretability, enabling the unsupervised decomposition of model representations into a dictionary of abstract, human-interpretable concepts. However, we reveal a fundamental limitation: SAEs exhibit severe instability, as identical models trained on similar datasets can produce sharply different dictionaries, undermining their reliability as an interpretability tool. To address this issue, we draw inspiration from the Archetypal Analysis framework introduced by Cutler & Breiman (1994) and present Archetypal SAEs (A-SAE), wherein dictionary atoms are constrained to the data’s convex hull. This geometric anchoring significantly enhances the stability and plausibility of inferred dictionaries, and their mildly relaxed variants RA-SAEs further match state-of-the-art reconstruction abilities. To rigorously assess dictionary quality learned by SAEs, we introduce two new benchmarks that test (i) plausibility, if dictionaries recover “true” classification directions and (ii) identifiability, if dictionaries disentangle synthetic concept mixtures. Across all evaluations, RA-SAEs consistently yield more structured representations while uncovering novel, semantically meaningful concepts in large-scale vision models.

Recent advances in deep learning rely heavily on massive datasets, leading to substantial storage and training costs. Dataset pruning aims to alleviate this demand by discarding redundant examples. However, many existing methods require training a model with a full dataset over a large number of epochs before being able to prune the dataset, which ironically makes the pruning process more expensive than just training the model on the entire dataset. To overcome this limitation, we introduce the **Difficulty and Uncertainty-Aware Lightweight (DUAL)** score, which aims to identify important samples from the early training stage by considering both example difficulty and prediction uncertainty. To address a catastrophic accuracy drop at an extreme pruning ratio, we further propose a pruning ratio-adaptive sampling using Beta distribution. Experiments on various datasets and learning scenarios such as image classification with label noise and image corruption, and model architecture generalization demonstrate the superiority of our method over previous state-of-the-art (SOTA) approaches. Specifically, on ImageNet-1k, our method reduces the time cost for pruning to 66\% compared to previous methods while achieving a SOTA 60\% test accuracy at a 90\% pruning ratio. On CIFAR datasets, the time cost is reduced to just 15\% while maintaining SOTA performance.

Symbolic regression (SR) is a powerful technique for discovering symbolic expressions that characterize nonlinear relationships in data, gaining increasing attention for its interpretability, compactness, and robustness. However, existing SR methods do not scale to datasets with a large number of input variables (referred to as extreme-scale SR), which is common in modern scientific applications. This "large $p$'' setting, often accompanied by measurement error, leads to slow performance of SR methods and overly complex expressions that are difficult to interpret. To address this scalability challenge, we propose a method called PAN+SR, which combines a key idea of ab initio nonparametric variable selection with SR to efficiently pre-screen large input spaces and reduce search complexity while maintaining accuracy. The use of nonparametric methods eliminates model misspecification, supporting a strategy called parametric-assisted nonparametric (PAN). We also extend SRBench, an open-source benchmarking platform, by incorporating high-dimensional regression problems with various signal-to-noise ratios. Our results demonstrate that PAN+SR consistently enhances the performance of 19 contemporary SR methods, enabling several to achieve state-of-the-art performance on these challenging datasets.

A recent line of work has shown promise in using sparse autoencoders (SAEs) to uncover interpretable features in neural network representations. However, the simple linear-nonlinear encoding mechanism in SAEs limits their ability to perform accurate sparse inference. Using compressed sensing theory, we prove that an SAE encoder is inherently insufficient for accurate sparse inference, even in solvable cases. We then decouple encoding and decoding processes to empirically explore conditions where more sophisticated sparse inference methods outperform traditional SAE encoders. Our results reveal substantial performance gains with minimal compute increases in correct inference of sparse codes. We demonstrate this generalises to SAEs applied to large language models, where more expressive encoders achieve greater interpretability. This work opens new avenues for understanding neural network representations and analysing large language model activations.

We initiate a study of algorithms for model training with user-level differential privacy (DP), where each example may be attributed to multiple users, which we call the multi-attribution model. We first provide a carefully chosen definition of user-level DP under the multi-attribution model. Training in the multi-attribution model is facilitated by solving the contribution bounding problem, i.e. the problem of selecting a subset of the dataset for which each user is associated with a limited number of examples. We propose a greedy baseline algorithm for the contribution bounding problem. We then empirically study this algorithm for a synthetic logistic regression task and a transformer training task, including studying variants of this baseline algorithm that optimize the subset chosen using different techniques and criteria. We find that the baseline algorithm remains competitive with its variants in most settings, and build a better understanding of the practical importance of a bias-variance tradeoff inherent in solutions to the contribution bounding problem.

With the growing availability of multi-domain time series data, there is an increasing demand for general forecasting models pre-trained on multi-source datasets to support diverse downstream prediction scenarios. Existing time series foundation models primarily focus on scaling up pre-training datasets and model sizes to enhance generalization performance. In this paper, we take a different approach by addressing two critical aspects of general forecasting models: (1) how to derive unified representations from heterogeneous multi-domain time series data, and (2) how to effectively capture domain-specific features to enable adaptive transfer across various downstream scenarios. To address the first aspect, we propose Decomposed Frequency Learning as the pre-training task, which leverages frequency-based masking and reconstruction to decompose coupled semantic information in time series, resulting in unified representations across domains. For the second aspect, we introduce the Time Series Register, which captures domain-specific representations during pre-training and enhances adaptive transferability to downstream tasks. Our model achieves the state-of-the-art forecasting performance on seven real-world benchmarks, demonstrating remarkable few-shot and zero-shot capabilities.

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.

The growing demand for personalized learning underscores the importance of accurately predicting students' future performance to support tailored education and optimize instructional strategies. Traditional approaches predominantly focus on temporal modeling using historical response records and learning trajectories. While effective, these methods often fall short in capturing the intricate interactions between students and learning content, as well as the subtle semantics of these interactions. To address these gaps, we present EduLLM, the first framework to leverage large language models in combination with hypergraph learning for student performance prediction. The framework incorporates FraS-HNN ($\underline{\mbox{Fra}}$melet-based $\underline{\mbox{S}}$igned $\underline{\mbox{H}}$ypergraph $\underline{\mbox{N}}$eural $\underline{\mbox{N}}$etworks), a novel spectral-based model for signed hypergraph learning, designed to model interactions between students and multiple-choice questions. In this setup, students and questions are represented as nodes, while response records are encoded as positive and negative signed hyperedges, effectively capturing both structural and semantic intricacies of personalized learning behaviors. FraS-HNN employs framelet-based low-pass and high-pass filters to extract multi-frequency features. EduLLM integrates fine-grained semantic features derived from LLMs, synergizing with signed hypergraph representations to enhance prediction accuracy. Extensive experiments conducted on multiple educational datasets demonstrate that EduLLM significantly outperforms state-of-the-art baselines, validating the novel integration of LLMs with FraS-HNN for signed hypergraph learning.

Offline goal-conditioned reinforcement learning (GCRL) learns a goal-conditioned value function to train policies for diverse goals with pre-collected datasets. Hindsight experience replay addresses the issue of sparse rewards by treating intermediate states as goals but fails to complete goal-stitching tasks where achieving goals requires stitching different trajectories. While cross-trajectory sampling is a potential solution that associates states and goals belonging to different trajectories, we demonstrate that this direct method degrades performance in goal-conditioned tasks due to the overestimation of values on unconnected pairs. To this end, we propose Conservative Goal-Conditioned Implicit Value Learning (CGCIVL), a novel algorithm that introduces a penalty term to penalize value estimation for unconnected state-goal pairs and leverages the quasimetric framework to accurately estimate values for connected pairs. Evaluations on OGBench, a benchmark for offline GCRL, demonstrate that CGCIVL consistently surpasses state-of-the-art methods across diverse tasks.

The $p$-Wasserstein distance measures the cost of optimally transporting one distribution to another, where the cost of moving a unit mass from $a$ to $b$ is the $p^{th}$ power of the ground distance $\mathrm{d}(a,b)$ between them. Despite its strong theoretical properties, its use in practice -- especially for $p \ge 2$ -- is limited due to two key challenges: sensitivity to noise and a lack of scalable algorithms. We identify noise sensitivity as a key reason why some existing approximation algorithms for $p=1$ fail to generalize to $p \ge 2$ and then present new algorithms for approximating the $p$-Wasserstein distance and its variant. First, when $\mathrm{d}(\cdot,\cdot)$ is a metric, for any constant $p \ge 2$, we present a novel relative $O(\log n)$-approximation algorithm to compute the $p$-Wasserstein distance between any two discrete distributions of size $n$. The algorithm runs in $O(n^2 \log U\log \Delta\log n)$ time, where $\log U$ is the bit-length of the input probabilities and $\Delta$ is the ratio of the largest to the smallest pairwise distance. We use $p$ hierarchically well-separated trees to define a distance that approximates the $p$-Wasserstein cost within a factor of $O(\log n)$ and then present a simple primal-dual algorithm to compute the $p$-Wasserstein cost with respect to this distance. Second, due to the noise sensitivity of the $p$-Wasserstein distance, we show that existing combinatorial approaches require $\Omega(n^2/\delta^p)$ time to approximate the $p$-Wasserstein distance within an additive error of $\delta$. In contrast, we show that, for any arbitrary distance $\mathrm{d}(\cdot,\cdot)$, a recent noise-resistant variant of the $p$-Wasserstein distance, called the $p$-RPW distance, can be approximated in $O(n^2/\delta^3)$ time.

State-space models (SSMs) and transformers dominate the language modeling landscape. However, they are constrained to a lower computational complexity than classical recurrent neural networks (RNNs), limiting their expressivity. In contrast, RNNs lack parallelization during training, raising fundamental questions about the trade off between parallelization and expressivity. We propose implicit SSMs, which iterate a transformation until convergence to a fixed point. Theoretically, we show that implicit SSMs implement the non-linear state-transitions of RNNs. Empirically, we find that only approximate fixed-point convergence suffices, enabling the design of a scalable training curriculum that largely retains parallelization, with full convergence required only for a small subset of tokens. Our approach demonstrates superior state-tracking capabilities on regular languages, surpassing transformers and SSMs. We further scale implicit SSMs to natural language reasoning tasks and pretraining of large-scale language models up to 1.3B parameters on 207B tokens - representing, to our knowledge, the largest implicit model trained to date. Notably, our implicit models outperform their explicit counterparts on standard benchmarks. Our code is publicly available at github.com/microsoft/implicit_languagemodels

TabPFN has emerged as a promising in-context learning model for tabular data, capable of directly predicting the labels of test samples given labeled training examples. It has demonstrated competitive performance, particularly on small-scale classification tasks. However, despite its effectiveness, TabPFN still requires further refinement in several areas, including handling high-dimensional features, aligning with downstream datasets, and scaling to larger datasets. In this paper, we revisit existing variants of TabPFN and observe that most approaches focus either on reducing bias or variance, often neglecting the need to address the other side, while also increasing inference overhead. To fill this gap, we propose Beta (**B**agging and **E**ncoder-based Fine-tuning for **T**abPFN **A**daptation), a novel and effective method designed to *minimize both bias and variance*. To reduce bias, we introduce a lightweight encoder to better align downstream tasks with the pre-trained TabPFN. By increasing the number of encoders in a lightweight manner, Beta mitigates variance, thereby further improving the model’s performance. Additionally, bootstrapped sampling is employed to further reduce the impact of data perturbations on the model, all while maintaining computational efficiency during inference. Our approach enhances TabPFN’s ability to handle high-dimensional data and scale to larger datasets. Experimental results on over 200 benchmark classification datasets demonstrate that Beta either outperforms or matches state-of-the-art methods.

Overlap and hierarchy are two prevalent phenomena in clustering, and usually coexist in a single system. There are several studies on each of them separately, but it is unclear how to characterize and evaluate the hybrid structures yet. To address this issue, we initiate the study of hierarchical overlapping clustering on graphs by introducing a new cost function for it. We show the rationality of our cost function via several intuitive properties, and develop an approximation algorithm that achieves a constant approximation factor for its dual version. Our algorithm is a recursive process of overlapping bipartition based on local search, which makes a speed-up version of it extremely scalable. Our experiments demonstrate that the speed-up algorithm has significantly better performances than all the baseline methods in both effectiveness and scalability on synthetic and real datasets.

Retrieval-augmented generation (RAG) enhances language models by integrating external knowledge, but its effectiveness is highly dependent on system configuration. Improper retrieval settings can degrade performance, making RAG less reliable than closed-book generation. In this work, we introduce RAGGED, a framework for systematically evaluating RAG systems across diverse retriever-reader configurations, retrieval depths, and datasets. Our analysis reveals that reader robustness to noise is the key determinant of RAG stability and scalability. Some readers benefit from increased retrieval depth, while others degrade due to their sensitivity to distracting content. Through large-scale experiments on open-domain, multi-hop, and specialized-domain datasets, we show that retrievers, rerankers, and prompts influence performance but do not fundamentally alter these reader-driven trends. By providing a principled framework and new metrics to assess RAG stability and scalability, RAGGED enables systematic evaluation of retrieval-augmented generation systems, guiding future research on optimizing retrieval depth and model robustness.

The Conditional Sequence Modeling (CSM) paradigm, benefiting from the transformer's powerful distribution modeling capabilities, has demonstrated considerable promise in offline Reinforcement Learning (RL) tasks. Depending on the task's nature, it is crucial to carefully balance the interplay between inherent local features and long-term dependencies in Markov decision trajectories to mitigate potential performance degradation and unnecessary computational overhead. In this paper, we propose Decision Mixer (DM), which addresses the conflict between features of different scales in the modeling process from the perspective of dynamic integration. Drawing inspiration from conditional computation, we design a plug-and-play dynamic token selection mechanism to ensure the model can effectively allocate attention to different features based on task characteristics. Additionally, we employ an auxiliary predictor to alleviate the short-sightedness issue in the autoregressive sampling process. DM achieves state-of-the-art performance on various standard RL benchmarks while requiring significantly fewer computational resources, offering a viable solution for building efficient and scalable RL foundation models. Code is available at here.

Conventional model compression techniques for LLMs address high memory consumption and slow inference challenges but typically require computationally expensive retraining to preserve accuracy. In contrast, one-shot compression methods eliminate retraining cost, but struggle to achieve accuracy comparable to dense models. This paper presents SLIM, a new one-shot compression framework that holistically integrates hardware-friendly quantization, sparsity, and low-rank approximation into a unified process. First, we formulate the quantization process using a probabilistic approach (SLIM-Quant) that enables us to apply uniform quantization. Then, we use an existing one-shot pruning method to apply semi-structured sparsity on top of the quantized weights. Finally, to compensate for the introduced aggregated quantization and sparsity error, we use a novel saliency function with unique invertible and additive features that enables us to mathematically compute the value of low-rank adapters. SLIM improves model accuracy by up to 5.66% (LLaMA-2-7B) for 2:4 sparsity with 4-bit weight quantization, outperforming prior methods. Models compressed with SLIM achieve up to 4.3× and 3.8× on Nvidia RTX3060 and A100 GPUs, respectively. Additionally, they achieve up to 0.23× end-to-end memory reduction in comparison to their dense counterparts. We also propose an optional PEFT recipe that further improves accuracy by up to 1.66% (LLaMA-2-13B) compared to SLIM without fine-tuning.