ICML 2026 论文列表

The diversity of post-training data is critical for effective downstream performance in large language models (LLMs). Many existing approaches to constructing post-training data quantify diversity using text-based metrics that capture linguistic variation, but such metrics provide only weak signals for the task-relevant features that determine downstream performance. In this work, we introduce ***Feature Activation Coverage* (FAC)** which measures data diversity in an interpretable feature space. Building upon this metric, we further propose a diversity-driven data synthesis framework, named **FAC Synthesis**, that first uses a sparse autoencoder to identify missing features from a seed dataset, and then generates synthetic samples that explicitly reflect these features. Experiments show that our approach consistently improves both data diversity and downstream performance on various tasks, including instruction following, toxicity detection, reward modeling, and behavior steering. Interestingly, we identify a shared, interpretable feature space across model families (i.e., LLaMA, Mistral, and Qwen), enabling cross-model knowledge transfer. Our work provides a solid and practical methodology for exploring data-centric optimization of LLMs.

Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundamental challenges: (1) how to tokenize molecules into a canonical 1D sequence of tokens that is invariant to both SE(3) transformations and atom index permutations, and (2) how to design an architecture capable of modeling hybrid atom-based tokens that couple discrete atom types with continuous 3D coordinates. To address these challenges, we introduce InertialAR. It first performs generation-oriented canonical tokenization by aligning each molecule to a canonical inertial frame and reordering atoms, thereby converting arbitrary 3D structures into a unique, SE(3)- and permutation-invariant sequence of tokens for autoregressive generation. Built upon this canonical tokenization, we propose geometric positional encoding (GeoPE), which endows Transformer attention with 3D geometric awareness. Finally, InertialAR utilizes a hierarchical autoregressive paradigm to decode the next atom, consecutively predicting the atom type and 3D coordinates via Diffusion Loss. Experimentally, InertialAR achieves state-of-the-art performance on 8 of the 10 evaluation metrics for unconditional generation across QM9, GEOM-Drugs, and B3LYP. Moreover, it significantly outperforms baselines in controllable generation for targeted chemical functionality, attaining state-of-the-art results across all 5 metrics. Code is available at github.com/HaoruiLi46/InertialAR.

Quantum computation offers the potential for a significant constant-factor speedup for the Ordered Search Problem (OSP). A classical construction is the $k$-query quantum ordered search algorithm, which can exactly search an $N$-element ordered list and achieves a query complexity improvement of a factor of $\frac{k}{\log_2 N}$. For larger $k$, stronger constant-factor improvements could be obtained by finding the largest admissible list size $N^\star$, a task that can be formulated as a structured semidefinite program (SDP). However, solving this SDP becomes computationally intractable beyond $k=6$, as existing CPU and GPU solvers rely on explicit construction of prohibitively large constraint matrices. In this paper, we introduce a matrix-free GPU SDP framework that evaluates the highly structured constraints in OSP on-the-fly using custom CUDA kernels, reducing memory complexity from quadratic to linear and shifting the bottleneck from memory to computation. Using this approach, we provide strong numerical evidence that the optimal list size for $k=6$ is at least $90,000$, improving the empirical upper bound on the query coefficient from $0.390$ to $0.365$. We further rigorously certify the upper bound $N^\star < 94,000$ by constructing dual infeasibility certificates via matrix-free minimum-eigenvalue estimation.

LLM-powered coding agents are reshaping the development paradigm. However, existing evaluation systems, neither traditional tests for humans nor benchmarks for LLMs, fail to capture this shift, excluding problems that require both human reasoning to guide solutions and AI efficiency for implementation. We introduce CentaurEval, a unified, ecologically valid benchmark for measuring human-in-the-loop value in coding. CentaurEval's core innovation is its "Collaboration-Necessary" problem templates, which are intractable for standalone LLMs or humans, but solvable through effective collaboration. CentaurEval dynamically instantiates tasks from 45 templates, providing a standardized IDE for humans and a reproducible 450-task toolkit for LLMs. We benchmark 45 participants against 5 LLMs under 4 levels of human intervention. Results show that while LLMs or humans alone achieve poor pass rates (0.67% and 18.89%), human–AI collaboration significantly improves to 31.11%. Our analysis reveals an emerging co-reasoning partnership, challenging the traditional human-tool hierarchy by showing that strategic breakthroughs can originate from either humans or AI.

Continuous-time, event-native spiking neural networks (SNNs) operate strictly on spike events, treating spike timing and ordering as the representation rather than an artifact of time discretization. This viewpoint aligns with biological computation and with the native resolution of event sensors and neuromorphic processors, while enabling compute and memory that scale with the number of events. However, two challenges hinder practical, end-to-end trainable event-based SNN systems: 1) exact charge--fire--reset dynamics impose inherently sequential processing of input spikes, and 2) precise spike times must be solved without time bins. We address both. First, we use parallel associative scans to consume multiple input spikes at once, yielding up to 44x speedups over sequential simulation while retaining exact hard-reset dynamics. Second, we implement differentiable spike time solvers that compute spike times to machine-precision without discrete-time approximations or restrictive analytic assumptions. We demonstrate the viability of training SNNs using our solutions on four event-based datasets on GPUs.

Effective skill grounding is essential for deploying reusable skills in embodied agents, as even minor embodiment or environmental differences can render an entire skill incompatible. This challenge is particularly pronounced in embodied settings, where agents must operate in dynamic, partially observable environments without access to large language models (LLMs). In this setting, reliance on LLMs is impractical, while small language models (sLMs) remain insufficient for the effective skill grounding required for reliable long-horizon control. We present RECENT, a refactoring-centric agent framework that enables efficient skill grounding with sLMs by decoupling skill semantics from embodiment- and environment-specific execution binding. By representing skills as executable code, RECENT preserves the semantic intent encoded in a skill’s control structure while grounding it by modifying only execution bindings through localized refactoring, rather than regenerating code from scratch. We evaluate RECENT across diverse skill grounding scenarios spanning multiple robot embodiments in dynamic environments, demonstrating robust long-horizon performance when deployed with an sLM. Across all scenarios, RECENT achieves the best performance among sLM-based Code-as-Policies (CaP) methods and matches the task performance of LLM-based CaP.

NVIDIA's 2:4 Sparse Tensor Cores deliver $2\times$ throughput but demand strict 50% pruning—a ratio that causes severe accuracy loss in LLMs. Milder $(2N-2):2N$ patterns (e.g., 6:8, 25% pruning) preserve accuracy far better—within 0.4–1.8 average points of dense in our Qwen2.5-7B/14B study—yet receive *NO* hardware support and fall back to dense execution. We present **SlideSparse**, the first system to unlock Sparse Tensor Core acceleration for the $(2N-2):2N$ model family on commodity GPUs. Our *Sliding Window Decomposition* rewrites any $(2N-2):2N$ weight block into $N-1$ overlapping 2:4-compliant windows without changing the underlying dot product; in addition, our *Activation Lifting* fuses the corresponding activation rearrangement into per-token quantization at low marginal cost. Integrated into vLLM, **SlideSparse** is evaluated across various GPUs (A100, H100, B200, RTX 4090, RTX 5080, DGX-spark), precisions (FP4, INT8, FP8, BF16, FP16), and model families (Llama, Qwen, BitNet). On compute-bound workloads, the measured speedup ($1.33\times$) matches the theoretical upper-bound $N/(N-1)=4/3$ at 6:8 weight sparsity in Qwen2.5-7B, establishing $(2N-2):2N$ as a practical path to better accuracy–speedup trade-offs in LLM acceleration. Code available at https://github.com/bcacdwk/vllmbench.

Federated learning (FL) offers a promising framework for collaborative digital pathology by enabling model training across institutions. However, real-world deployments face heterogeneity arising from diverse multiple instance learning (MIL) architectures and heterogeneous feature extractors across institutions. We propose FedHD, a novel FL framework that performs local Gaussian-mixture feature alignment tailored for WSI analysis. Instead of exchanging model parameters, each client independently distills semantically rich synthetic feature representations aligned with the distribution of real WSIs. To preserve diagnostic diversity, FedHD adopts a one-to-one distillation strategy, generating a synthetic counterpart for each real slide to avoid over-compression. During federation, a curriculum-based integration strategy progressively incorporates cross-site synthetic features into local training once performance plateaus. Furthermore, an optional interpretation module reconstructs pseudo-patches from synthetic embeddings, enhancing transparency. FedHD is architecture-agnostic, privacy-preserving, and supports personalized yet collaborative training across diverse institutions. Experiments on TCGA-IDH, CAMELYON16, and CAMELYON17 show that FedHD consistently outperforms state-of-the-art federated and distillation baselines.

The integration of Large Language Models (LLMs) with automated theorem proving has shown immense promise, yet is constrained by challenges in scaling up both training-time reinforcement learning (RL) and inference-time compute. This paper introduces BFS-Prover-V2, a step-level theorem proving system designed to address this dual scaling problem. We present two primary innovations. The first is a novel multi-turn off-policy RL framework for continually improving the performance of the LLM step-prover at training time. This framework, inspired by the principles of AlphaZero, utilizes a multi-stage expert iteration pipeline featuring adaptive tactic-level data filtering and periodic retraining to surmount the performance plateaus that typically curtail long-term RL in LLM-based agents. The second innovation is a planner-enhanced multi-agent system that scales reasoning capabilities at inference time. This architecture employs a general reasoning model as a high-level planner to iteratively decompose complex theorems into a sequence of simpler subgoals. This hierarchical approach substantially reduces the search space, enabling a team of parallel prover agents to collaborate efficiently by leveraging a shared proof cache. We demonstrate that this dual approach to scaling yields state-of-the-art results on established formal mathematics benchmarks. BFS-Prover-V2 achieves 95.08% and 41.4% on the miniF2F and ProofNet test sets respectively. While demonstrated in the domain of formal mathematics, the RL and inference techniques presented in this work are of broader interest and may be applied to other domains requiring long-horizon multi-turn reasoning and complex search.

Diffusion transformers have achieved remarkable success in high-quality video generation, yet their reliance on spatiotemporal 3D full attention incurs prohibitive computational cost due to the quadratic complexity of attention. Block sparse attention is a common approach to mitigate this by focusing computation on important regions. However, attention maps in DiTs exhibit inherently dynamic and fine-grained sparsity, which causes existing block sparse attention methods to degrade significantly in quality, especially at high sparsity ratios. In this paper, we revisit block sparse attention and derive a theoretical lower bound on attention recall to characterize the key factors governing its effectiveness. Guided by these insights, we propose DFSAttn, a training-free sparse attention framework that enables dynamic, fine-grained sparsification efficiently. DFSAttn incorporates three core designs: Hilbert curve-based token reordering to achieve fine-grained sparsity while preserving efficient GPU execution, hierarchical block scoring for accurate block importance estimation, and sparse mask caching with adaptive ratios to balance accuracy and efficiency. Experimental results demonstrate that DFSAttn consistently outperforms prior methods under high sparsity, achieving up to 2.1$\times$ end-to-end speedup while maintaining high generation quality. Our code is open-sourced and available at https://github.com/jessica-hujie/DFSAttn.

Pansharpening fuses high-resolution panchromatic (PAN) images with low-resolution multispectral (LMS) images. For spatial-spectral fusion, Fast Fourier Transform (FFT)-based methods provide a global receptive field to capture long-range dependencies and naturally separate frequency components. However, most existing approaches directly transplant spatial operators like convolution or self-attention, while disregarding the fundamental structure of the spectrum: a strict spatial correspondence where each coordinate represents a specific frequency component, and a highly non-uniform, radially decaying energy distribution. To address this, we revisit the classical Butterworth filter, a frequencydomain operator defined directly on spectral coordinates that is inherently suited for processing such structured representations. We generalize the standard isotropic Butterworth filter into an anisotropic, learnable frequency-domain gating mechanism, establishing an efficient alternative to self-attention, and propose the Anisotropic Butterworth Fusion Network (ABFNet). Its core is a novel dual-branch gating module that employs learnable anisotropic Butterworth filters to perform adaptive direction-aware feature selection, integrating global context and local details with linear complexity. Extensive experiments show that ABFNet achieves state-of-the-art (SOTA) performance on pansharpening benchmarks with low computational overhead. Furthermore, its superior accuracy on CIFAR-100 classification validates the broader applicability of this frequency-domain learning paradigm.

Large Language Models (LLMs) have significantly advanced code analysis tasks, yet they struggle to detect malicious behaviors fragmented across files, whose intricate dependencies easily get lost in the vast amount of benign code. We therefore propose a graph-centric attention acquisition pipeline that enhances LLMs' ability to localize malicious behavior. The approach parses a project into a code graph, uses an LLM to encode nodes with semantic and structural signals, and trains a Graph Neural Network (GNN) under sparse supervision. The GNN performs an initial detection, and by interpreting these predictions, identifies key code sections that are most likely to contain malicious behavior. These influential regions are then used to guide the LLM's attention for in-depth analysis. This strategy significantly reduces interference from irrelevant context while maintaining low annotation costs. Extensive experiments show that the method consistently outperforms existing approaches on multiple public and custom datasets, highlighting its potential for practical deployment in software security scenarios. Codes can be found in https://github.com/Epiphaniespt/GMLLM.git.

Multimodal Large Language Models (MLLMs) mainly fall into two architectures, each involving a trade-off between training and inference efficiency: embedding space alignment (e.g. LLaVA series) is inefficient during inference, while cross-attention space alignment (e.g. Flamingo) is inefficient in training. A primary difference between them lies in whether each visual token attends to other tokens within the LLM backbones. To investigate whether this form of attention is essential for MLLMs, we propose NAEViT (No AttEntion from Visual Tokens), an attention mechanism that eliminates such interactions. Our pilot experiment shows that attention from visual tokens is highly redundant. Then, we introduce SAISA (Self-Attention Input Space Alignment), a novel architecture that enhances both training and inference efficiency. SAISA directly aligns visual features with the input spaces of NAEViT attention blocks, reducing computational overhead in both attention and FFNs. We conduct experiments on various baseline models, model sizes and training datasets. SAISA achieves superior performance compared to the baselines, while significantly reducing computational costs. Further ablation studies validate the effectiveness of SAISA across various LLMs and visual encoders.

Grokking, the phenomenon where models suddenly generalize long after overfitting training data, remains a puzzling challenge in neural network dynamics. Through mechanistic analysis, we find that this transition is fundamentally driven by a structural reorganization of token representations, with the onset of grokking entailing a shift toward a well-defined geometry, and reveal the model’s distinct understanding of data’s dual characteristics. Building on these geometric insights, we propose R2G (Repel-to-Grokking) Loss, an active intervention that reshapes the representation manifold by enforcing structural repulsion. The versatility of R2G is empirically validated in both algorithmic and linguistic tasks, while our theoretical analysis and ablation studies jointly demonstrate that angular reorganization is the primary driver of grokking. Our work offers a novel mechanistic perspective on the evolution of grokking and provides a useful tool for enhancing model efficiency and reliability.

Robust reinforcement learning (RL) under the average-reward criterion is essential for long-term decision-making, particularly when the environment may differ from its training dynamics. However, most existing studies focus on model-based settings and provide only asymptotic guarantees, hindering their principled understanding and practical deployment, especially in data-limited scenarios. We aim to close this gap by proposing a model-free algorithm, **Robust Halpern Iteration (RHI)**. We first design our algorithm based on a black-box sampling oracle, which can estimate the worst-case performance accurately. We then derive the finite sample complexity of RHI under the generative model setting, assuming the sampling oracle. To concretely design such an oracle, we propose a $K$-order multi-level Monte-Carlo estimator, which is shown to have a lower bias compared to prior methods. We further instantiate our design for multiple uncertainty models, including KL and $\chi^2$ divergence sets, and show that our RHI algorithm achieves an $\varepsilon$-optimal robust policy with a sample complexity of $\tilde{\mathcal{O}}\left( \frac{SA\mathcal{H}^2}{\varepsilon^{(2+o(1))}}\right)$, where $S,A$ are the number of states and actions, and $\mathcal{H}$ is the robust optimal span. Our result asymptotically matches the best complexity in robust average reward RL.

Irregular multivariate time series (IMTS) forecasting is challenging due to non-uniform sampling and variable asynchronicity. These irregularities violate the equidistant assumptions of standard models, hindering local temporal modeling and rendering classical frequency-domain methods ineffective for capturing global periodic structures. To address this challenge, we propose TFMixer, a joint time–frequency modeling framework for IMTS forecasting. Specifically, TFMixer incorporates a Global Frequency Module that employs a learnable Non-Uniform Discrete Fourier Transform (NUDFT) to directly extract spectral representations from irregular timestamps. In parallel, the Local Time Module introduces a query-based patch attention mechanism to adaptively aggregate informative temporal segments and alleviate information density imbalance. Finally, TFMixer fuses the time-domain and frequency-domain representations to generate forecasts and further leverages inverse NUDFT for explicit seasonal extrapolation. Extensive experiments on real-world IMTS benchmarks demonstrate the effectiveness and robustness of TFMixer under irregular sampling and missing data.

Motivated by problems in online advertising, we address the task of Learning from Label Proportions (LLP). We introduce a novel and versatile low-variance debiasing methodology to learn from aggregate label information, significantly advancing the state of the art in LLP. Our debiasing approach exhibits remarkable flexibility, seamlessly accommodating a broad spectrum of practically relevant loss functions across both binary and multi-class classification settings. By carefully combining our estimators with standard techniques, we improve sample complexity guarantees for a large class of losses of practical relevance. We also empirically validate the efficacy of our proposed approach across a diverse array of benchmark datasets, demonstrating compelling empirical advantages over standard baselines.

We study the problem of transformation inversion on general Lie groups: a datum is transformed by an unknown group element, and the goal is to recover an inverse transformation that maps it back to the original data distribution. Such unknown transformations arise widely in machine learning and scientific modeling, where they can significantly distort observations. We take a probabilistic view and model the posterior over transformations as a Boltzmann distribution defined by an energy function on the data space. To sample from this posterior, we introduce a diffusion process on Lie groups that keeps all updates on-manifold and only requires computations in the associated Lie algebra. Our method, Transformation-Inverting Energy Diffusion (TIED), relies on a new trivialized target-score identity that enables efficient score-based sampling of the transformation posterior. As a key application, we focus on test-time equivariance, where the objective is to improve the robustness of pretrained neural networks to input transformations. Experiments on image homographies and PDE symmetries demonstrate that TIED can restore transformed inputs to the training distribution at test time, showing improved performance over strong canonicalization and sampling baselines.

Why does contrastive learning with simple images and augmentations yield useful representations for downstream tasks? We address this question by analytically computing the optimal representation in terms of the contrastive loss for a range of basic augmentations and any image dataset with stationary statistics. We show that for certain augmentations the optimum can be attained by a CNN whose first layer filters are sinusoids, followed by a pointwise nonlinearity, global average pooling, and a final linear layer that performs partial whitening. We also show that the optimal weights in such CNNs for more complicated augmentations are still sinusoids. The frequencies of the sinusoids and their weights can be computed using a simple “waterfilling” algorithm given the dataset’s expected power spectrum. Experiments with different image datasets and augmentations show that such CNNs trained with SGD empirically learn sinusoids in their first layer and to perform partial whitening.