ICML 2026 论文列表

International Conference on Machine Learning

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6,341篇论文

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Deep Scientific Reasoning under Physical Constraints: Structure-Aware Spectrum Prediction

Yingheng Wang, Tao Yu, Shufeng Kong, Francesco Ricci, John M Gregoire, Carla P Gomes

展开摘要

Structured scientific spectra encode rich physical information while obeying hard constraints, such as conservation laws and characteristic spectral geometry. Accurate prediction of these spectra is central to materials discovery, yet existing methods often treat them as unconstrained sequences and therefore fail to enforce the underlying physical structure. Taking electronic density of states (eDOS) as the prototypical example, we introduce \textbf{DeepSciReasoner}, a general paradigm for predicting scientific spectra under physical constraints. The framework combines structure-aware spectrum decoding with constraint-preserving physical reasoning, allowing predictions to capture rich spectral structure while respecting the underlying physics. We evaluate DeepSciReasoner on eDOS, phonon density of states (phDOS), X-ray absorption near-edge structure (XANES), and Raman spectra, where it substantially improves prediction accuracy while maintaining physical consistency. These results establish DeepSciReasoner as a reusable blueprint for structured scientific spectrum prediction under hard physical constraints.

Poster
Resolving Blind Inverse Problems under Dynamic Range Compression via Structured Forward Operator Modeling

Muyu Liu, Xuanyu Tian, Chenhe Du, Qing Wu, Hongjiang Wei, Yuyao Zhang

展开摘要

Recovering radiometric fidelity from unknown dynamic range compression (UDRC), such as low-light enhancement and HDR reconstruction, is a challenging blind inverse problem, due to the unknown forward model and irreversible information loss introduced by compression. To address this challenge, we first identify monotonicity as the fundamental physical invariant shared across UDRC tasks. Leveraging this insight, we introduce the cascaded monotonic Bernstein (CaMB) operator to parameterize the unknown forward model. CaMB enforces monotonicity as a hard architectural inductive bias, constraining optimization to physically consistent mappings and enabling robust and stable operator estimation. We further integrate CaMB with a plug-and-play diffusion framework, proposing CaMB-Diff. Within this framework, the diffusion model serves as a powerful geometric prior for structural and semantic recovery, while CaMB explicitly models and corrects radiometric distortions through a physically grounded forward operator. Extensive experiments on a variety of zero-shot UDRC tasks, including low-light enhancement, low-field MRI enhancement, and HDR reconstruction, demonstrate that CaMB-Diff significantly outperforms state-of-the-art zero-shot baselines in terms of both signal fidelity and physical consistency. Moreover, we empirically validate the effectiveness of the proposed CaMB parameterization in accurately modeling the unknown forward operator.

Poster
Incentivized Exploration with Stochastic Covariates: A Two-Stage Mechanism Design for Recommender System

Yuantong Li, Guang Cheng, Xiaowu Dai

展开摘要

Recommender systems play a crucial role in internet economies by connecting users with relevant products. However, designing effective recommender systems faces the key challenges: the exploration-exploitation tradeoff in securing incentive to explore new products against user’s self-interested preferences. While prior work addresses Bayesian Incentive Compatibility (BIC) in fixed-design linear bandits (Sellke & Slivkins, 2023), we tackle the challenge of stochastic user covariates sampled online. Unlike standard black-box reductions (Mansour et al., 2020), our two-stage framework exploits the linear reward structure to achieve sublinear regret while satisfying incentive constraints. To address it, we propose a two-stage algorithm that integrates incentivized exploration with any efficient plug-in offline learning algorithms. In the first stage, it explores products while maintaining incentive compatibility to gather optimal samples. The second stage employs inverse proportional gap sampling strategy (IPGS) integrated with any efficient learning methods to secure sublinear regret. Theoretically, we prove that algorithm RCB achieves $O(\sqrt{KdT})$ regret and simultaneously satisfies incentive constraints, and discovers the tradeoff between incentive budget and regret, validating in experiments. We demonstrate RCB’s strong incentive gain, sublinear regret, and robustness through a real application on personalized warfarin dosing and simulations.

Poster
Robust Harmful Features Under Jailbreak Attacks: Mechanistic Evidence from Attention Head Specialization in Large Language Models

Yanchen Yin, Dongqi Han, Linghui Li

展开摘要

Jailbreak attacks bypass LLM safety alignment, yet their mechanisms remain poorly understood. We provide evidence that attacks do not comprehensively eliminate safety features, but instead selectively suppress specific attention heads. We identify two functionally differentiated types: **Adversarially Compromised Heads (ACHs)** concentrated in early layers, which are suppressed under attacks, and **Safety-Aligned Heads (SAHs)** in mid-layers, which maintain robust activations even when attacks succeed. Ablation studies support the causal role of ACHs and the contribution of SAHs to robust activations: suppressing a small number of ACHs is sufficient to induce jailbreak-like behavior on normally refused inputs, while removing SAHs substantially weakens mid-layer safety activations. Token-level attribution further shows that ACH suppression is driven specifically by attack-template tokens, providing a mechanistic account of why attacks can bypass refusal decisions through ACH suppression while leaving internal safety signals sustained by SAHs—a phenomenon we term **Robust Harmful Features**. To validate the practical significance of this robustness, we show that simply reading these persistent activations—without any training—yields competitive aggregate detection performance with strong adversarial robustness.

Spotlight
Rubric Curriculum RL: Exploiting the Generation-Verification Gap in Non-Verifiable Domains

Tejas Krishnan, Sumeet Ramesh Motwani, Charles London, Suhaas M Bhat, Huitian Jiao, Philip Torr, Riashat Islam, Christopher Summerfield, Christian Schroeder de Witt, Qilong Gu, Shital Shah

展开摘要

Reinforcement learning with verifiable rewards (RLVR) on foundation models has led to significant gains in math and code generation. Extending these gains to open-ended domains remains challenging: ground-truth verification is unavailable, human annotation is expensive, and learned reward models are prone to reward hacking. We introduce Rubric Curriculum RL (RcRL), a general self-improvement method for non-verifiable tasks that requires no new data, human annotations, or stronger teacher models. RcRL exploits the generation-verification gap, where judging good outputs is easier than producing them. We combine pairwise preferences over rollouts with a curriculum over rubric criteria, yielding a more discriminative signal than absolute scoring while reducing reward hacking through a non-stationary objective. Whereas baselines plateau or collapse within a few hundred steps, RcRL preserves output entropy and keeps improving past 1000 steps. On creative writing, RcRL outputs are preferred 70.5% of the time compared to the base model, with consistent gains across multiple creative writing benchmarks and judges. On HealthBench, RcRL improves over the base model by 14.6% (full set) and 25.4% (consensus subset), outperforming all HealthBench training baselines, including instance-specific rubrics.

Poster
GIFT: Bootstrapping Image-to-CAD Program Synthesis via Geometric Feedback

Giorgio Giannone, Anna C. Doris, Amin Heyrani Nobari, Kai Xu, Akash Srivastava, Faez Ahmed

展开摘要

Generating executable CAD programs from images requires alignment between visual geometry and symbolic program representations, a capability that current methods fail to learn reliably as design complexity increases. Existing fine-tuning approaches rely on either limited supervised datasets or expensive post-training pipelines, resulting in brittle systems that restrict progress in generative CAD design. We argue that the primary bottleneck lies not in model or algorithmic capacity, but in the scarcity of diverse training examples that align visual geometry with program syntax. This limitation is especially acute because the collection of diverse and verified engineering datasets is both expensive and difficult to scale, constraining the development of robust generative CAD models. We introduce Geometric Inference Feedback Tuning (GIFT), a data augmentation framework that leverages geometric feedback to turn test-time compute into a bootstrapped set of high-quality training samples. GIFT combines two mechanisms: Soft-Rejection Sampling (GIFT-REJECT), which retains diverse high-fidelity programs beyond exact ground-truth matches, and Failure-Driven Augmentation (GIFT-FAIL), which converts near-miss predictions into synthetic training examples that improve robustness on challenging geometries. By amortizing inference-time search into the model parameters, GIFT captures the benefits of test-time scaling while reducing inference compute by 80%. It improves mean IoU by 12% over a strong supervised baseline and remains competitive with more complex multimodal systems, without requiring additional human annotation or specialized architectures.

Poster
A Hypertoroidal Covering for Perfect Color Equivariance

Yulong Yang, Zhikun Xu, Yaojun Li, Christine Allen-Blanchette

展开摘要

When the color distribution of input images changes at inference, the performance of conventional neural network architectures drops considerably. A few researchers have begun to incorporate prior knowledge of color geometry in neural network design. These color equivariant architectures have modeled hue variation with 2D rotations, and saturation and luminance transformations as 1D translations. While this approach improves neural network robustness to color variations in a number of contexts, we find that approximating saturation and luminance (interval valued quantities) as 1D translations introduces appreciable artifacts. In this paper, we introduce a color equivariant architecture that is truly equivariant. Instead of approximating the interval with the real line, we lift values on the interval to values on the circle (a double-cover) and build equivariant representations there. Our approach resolves the approximation artifacts of previous methods, improves interpretability and generalizability, and achieves better predictive performance than conventional and equivariant baselines on tasks such as fine-grained classification and medical imaging tasks. Going beyond the context of color, we show that our proposed lifting can also extend to geometric transformations such as scale.

Poster
Hölder++: Improving Quality-Coherence Trade-off in Multimodal VAEs

Huyen Thuc Khanh Vo, María Martínez-García, Isabel Valera

展开摘要

Existing approaches for multimodal variational autoencoders (VAEs) face a trade-off between generative quality and coherence—i.e., they struggle to generate realistic and diverse samples that, at the same time, are semantically consistent across modalities. A recent work shows that using a simple approximation to Hölder pooling as an aggregation method improves coherence over the SOTA MMVAE+, despite assuming a single shared representation across all modalities. Yet, it slightly compromises sample diversity. Inspired by this insight, we propose Hölder++, a novel multimodal VAE that improves the generative quality-coherence trade-off through: (i) the first implementation of *Hölder pooling without any approximation* for multimodal VAEs; (ii) an extended architecture that models *distinct shared and private* (i.e., modality-specific) representations (Hölder+); and (iii) *hierarchical inference* that further enhances the disentanglement between the shared and private representations (Hölder++). Our experiments corroborate that Hölder++ consistently improves the generative quality-coherence trade-off, yields more structured latent spaces, and learns shared representations that are informative for downstream tasks.

Poster
Query-efficient model evaluation using cached responses

Hayden Helm, Ben Johnson, Carey Priebe

展开摘要

Evaluating a new model on an existing benchmark is often necessary to understand its behavior before deployment. For modern evaluation frameworks, generating and evaluating a response for all queries can be prohibitively expensive. In practice, responses from previously-evaluated models are often cached -- creating a potential opportunity to use this additional information to decrease the number of queries required to accurately evaluate a new model. In this paper, we introduce an approach for predicting benchmark performance that leverages cached model responses based on the Data Kernel Perspective Space (DKPS), a method for quantifying the relationship between models in the black-box setting. Theoretically, we show that DKPS-based methods are query-efficient under certain conditions. Empirically, we demonstrate that DKPS-based methods achieve the same mean absolute error as baselines with a substantially decreased query budget. We conclude by proposing an offline method for selecting a set of queries that maximizes the goodness-of-fit on reference models, improving prediction accuracy over random query selection.

Poster
InfoGlobe: Local-and-Global Information-Preserving Statistical Manifold Learning for Single-Cell Transcriptomics

Cheng Wang, Jinpu Cai, Chongxiao Mao, Yuxuan Wang, Xinzhu Jiang, Yunhao Qiao, Luqi Yang, Luting Zhou, Qiuyu Lian, Hongyi Xin

展开摘要

Geometry-preserving dimension reduction is critical for single-cell transcriptomics, where low-dimensional distances should reflect biological divergence between cell types along the transcriptomic manifold. Due to inadequate metrics, the global structure is not sufficiently preserved in the low-dimensional manifold in standard dimension reduction regimes. We model RNA counts as Multinomial samples, leveraging their hierarchical closure property: gene-level counts refine functional gene-group counts via nested Multinomial distributions. Extending Chentsov's Theorem, we show that the Fisher-Rao metric on coarse (gene-group) and fine (gene) statistical manifolds is isometric. Following this isometry property, we propose InfoGlobe, an information-preserving statistical manifold learning framework that projects cells from high-dimensional hyperspheres (full transcriptome) to low-dimensional hyperspheres (functional groups) while preserving information geometry. Embeddings on the low-dimensional sphere explicitly represent Multinomial distributions by functional gene groups. Benchmarks demonstrate superior preservation of local-and-global cell-type geodesic distances, automatic and robust gene-group discovery, nuanced cell subtype resolution without manual feature engineering and natural batch effect mitigation without explicit alignments.

Poster
COLLIE: Guiding Skill Discovery in Semantically Coherent Latent Space

Yao Luan, Ni Mu, Hanfei Ge, Yiqin Yang, bo xu, Qing-Shan Jia

展开摘要

Unsupervised skill discovery (USD) aims to learn diverse behaviors without reward functions, but often results in task-irrelevant or hazardous behaviors due to uniform exploration. Guided skill discovery (GSD) addresses this issue by incorporating human intent to focus exploration on meaningful regions. However, existing GSD methods typically require training additional guidance models, and rely on pre-defined rules or expert demonstration, which can be ineffective under sparse, online-collected human feedback. To overcome this, we propose COLLIE, a GSD framework that leverages dense unsupervised data to construct a semantically coherent skill latent space. This latent space is well-structured, enabling reliable guidance with sparse online feedback. Moreover, its semantic coherence property enables training-free construction of guidance signals, eliminating the need for additional model training beyond skill learning. Theoretical analysis justifies the effectiveness of our training-free guidance signal, while experiments across diverse state-based and pixel-based tasks show that COLLIE learns diverse, human-aligned skills, avoids hazardous behaviors, and achieves superior downstream performance with minimal human feedback.

Poster
STABLEVAL: Disagreement-Aware and Stable Evaluation of AI Systems

Akash Bonagiri, Gerard Janno Anderias, Saee Patil, Angelina Lai, Devang Borkar, Gezheng Kang, Ishant Gandhi, Setareh Rafatirad, Houman Homayoun

展开摘要

Human evaluation remains the primary standard for assessing modern AI systems, yet annotator disagreement, bias, and variability make system rankings fragile under standard majority vote aggregation. Majority vote discards annotator reliability and item-level ambiguity, often yielding unstable comparisons across annotator subsets. We introduce STABLEVAL, a disagreement-aware evaluation framework that models latent item correctness and annotator-specific confusion patterns to produce posterior expected item credit and calibrated agent-level scores. Unlike label-denoising approaches such as Dawid--Skene, STABLEVAL is explicitly designed for stable and uncertainty-aware system evaluation rather than hard label recovery. We formalize ranking stability as a first-class evaluation objective and analyze how aggregation methods preserve or distort underlying annotator behavior. Across controlled synthetic experiments and multiple real-world human-annotated benchmarks, majority vote exhibits increasing score error and ranking instability under annotator heterogeneity and adversarial noise, while STABLEVAL yields more stable and statistically grounded system rankings. These results demonstrate that modeling disagreement is essential for robust and reproducible AI evaluation.

Poster
Contractive Anchor Resolvent Diffusion for Incomplete Multi-View Clustering

Tongzheng Zhao, Yangyang Wen, Yukai Shi, Xinyan Liang, Feijiang Li, Peng Zhou, Liang Du

展开摘要

Incomplete Multi-View Clustering (IMVC) is affected not only by missing feature values, but also by the degradation of relational structure induced by missing views. Many graph-based approaches either rely on costly data imputation or adopt first-order fusion mechanisms, which can be viewed as shallow low-pass filters with limited spectral selectivity. As a result, they may be insufficient to distinguish latent consensus structure from view-specific structural variations. To address this limitation, we reformulate IMVC from a spectral filtering perspective and propose \textbf{C}ontractive \textbf{A}nchor \textbf{R}esolvent \textbf{D}iffusion (\textbf{CARD}), a scalable framework for structural refinement without explicit view imputation. CARD constructs a unified anchor-induced hypergraph from observed sample--anchor relations and derives a high-order resolvent diffusion operator that acts as a rational spectral filter. This operator enhances the relative response of consensus-dominant modes while attenuating view-specific variations. We further derive a compact implicit solver that couples similarity learning and clustering without materializing dense matrices, and provide a conditional local refinement analysis under spectral-gap and local-stability assumptions. Extensive experiments on eight benchmarks, including large-scale datasets, show that CARD achieves competitive performance while scaling linearly in \(N\) for a fixed anchor budget. The code for our method is publicly available at \url{https://github.com/Whale-Waves/CARD}.

Poster
Sinkhorn Normalization of Diffusion Kernels

Nathan Kessler, Robin Magnet, Jean Feydy

展开摘要

Smoothing a signal based on local neighborhoods is a core operation in machine learning and geometry processing. On well-structured domains such as vector spaces and manifolds, the Laplace operator derived from differential geometry offers a principled approach to smoothing via heat diffusion, with strong theoretical guarantees. However, constructing such Laplacians requires a carefully defined domain structure, which is not always available. Most practitioners thus rely on simple convolution kernels and message-passing layers, which are biased against the boundaries of the domain. We bridge this gap by introducing a broad class of smoothing operators, derived from general similarity or adjacency matrices, and demonstrate that they can be normalized into diffusion-like operators that inherit desirable properties from Laplacians. Our approach relies on a symmetric variant of the Sinkhorn algorithm, which rescales positive smoothing operators to match the structural behavior of heat diffusion. This construction enables Laplacian-like smoothing and processing of irregular data such as point clouds, sparse voxel grids or mixture of Gaussians. We show that the resulting operators not only approximate heat diffusion but also retain spectral information from the Laplacian itself, with applications to shape analysis and matching.

Poster
Conditional Clifford-Steerable CNNs for PDE Modeling

Bálint László Szarvas, Maksim Zhdanov

展开摘要

We introduce Conditional Clifford-Steerable CNNs (C-CSCNNs), a unified framework that incorporates equivariance to arbitrary pseudo-Euclidean groups and significantly improves the expressivity of standard CSCNNs. We show that the kernel basis of the standard formulation is incomplete, limiting model capacity. To address this, we augment the kernels with equivariant representations of the input feature field. We derive the equivariance constraint for these input-dependent kernels and show how it can be solved efficiently via implicit parameterization. We empirically validate on multiple PDE forecasting tasks, including fluid dynamics and relativistic electrodynamics, where our method consistently outperforms standard CSCNNs and performs on par with state-of-the-art baselines.

Poster
Mitigating Manifold Departure: Uncertainty-Aware Subspace Rectification for Trustworthy MLLM Decoding

Yingxuan Zhuang, Jingxiao Yang, Miao Pan, Cheng Tan, Yuxiang Cai, Siwei Tan, Chen Zhi, Xuhong Zhang, Jianwei Yin, Jintao Chen

展开摘要

MLLMs frequently hallucinate objects inconsistent with visual inputs. This issue is typically attributed to the over-reliance on language priors, which can override the visual context. Recent training-free decoding strategies address this by penalizing language priors. However, these methods overlook the dual nature of language priors, where they can be both helpful and harmful depending on the alignment with visual evidence. In particular, blindly suppressing language priors often disrupts the model’s semantic manifold, leading to performance degradation, a phenomenon we term Manifold Departure. To address this, we propose Manifold-Guided Adaptive Projection (MGAP), a geometry-aware, training-free decoding method that mitigates hallucinations while preserving representation structure. MGAP first constructs a language-prior subspace from blind hidden states via SVD. During decoding, MGAP projects each multimodal hidden state onto this subspace and applies a consistency-aware gate to adaptively attenuate only the projected prior component, yielding a subspace-selective update that largely preserves the orthogonal semantic components. Extensive experiments on POPE and CHAIR show that MGAP outperforms prior decoding baselines, achieving stronger hallucination suppression without sacrificing coherence.

Poster
Mitigating Hallucinations in Large Vision-Language Models via Causal Route Gating

Zhe Cheng, Wenyu Chen, Fode Zhang, Dehuan Shen

展开摘要

Large vision-language models (LVLMs) often hallucinate content that is fluent yet unsupported by the image, limiting their reliability in real-world deployment. We show that a key failure mode arises from route competition: even when visual tokens receive attention, the final token decision can be dominated by the textual pathway, causing the decoder to follow linguistic priors over visual evidence. To mitigate this, we propose a training-free, decision-aligned intervention that decomposes each attention head into a visual route and a text route, and estimates their token-level effects using an efficient one-forward/one-gradient approximation. These estimates reveal route conflict within heads and identify prior-dominant ones, enabling selective suppression of only the text route while keeping the visual route intact. Across five benchmarks spanning discriminative and generative settings, our method consistently reduces hallucination-related errors across models with limited impact on overall multimodal performance, while incurring a modest inference-time overhead.

Spotlight
Parameter Decorrelation via Transition-Variance Alignment for Multivariate Time-series Forecasting

Ji-Eun Choi, Jae-Hong Lee, Joon-Hyuk Chang

展开摘要

Multivariate time-series forecasting (MTSF) learns from high-dimensional covariates with strong temporal dependence, periodic structure, and cross-variable correlations. While modern pipelines often mitigate non-stationarity through instance-wise normalization and decomposition, these interventions operate at the data level and do not directly control dependence that can emerge among the parameters during training. We study MTSF optimization from a parameter-decorrelation viewpoint. Modeling stochastic optimization as a Markov chain in parameter space and leveraging its stochastic differential equation interpretation, we use the per-step transition-variance induced by gradient noise as a tractable signal for optimization-induced dependence and update uncertainty. This signal can empirically inflate during training; we theoretically show that such inflation can degrade generalization diagnostics. Motivated by this mechanism, we propose transition-variance alignment (TVA), an architecture-agnostic procedure that regulates transition-variance by smoothly gating the step size based on the mismatch between an estimated noise scale and a chosen target. TVA maintains effective transition-variance near a prescribed scale without architectural changes, incurs negligible overhead, and integrates seamlessly with diverse methods. Across real-world multivariate benchmarks, TVA consistently improves forecasting accuracy.

Poster
Design Linear Constrained Neural Layers with Implicit Convex Optimization

Junchi Yan, Jiaxi Liu, Yihui Tu, Fangyuan Zhou, Wenzheng Pan, Zhongteng Gui, Liangliang Shi

展开摘要

One essential limitation of neural networks is how to enforce (hard) constraints on prediction. We propose a plug-in, differentiable layer, which involves a fast implicit (convex) optimization procedure to enforce the general linear constraint. It aims to minimize a divergence between unconstrained and constrained outputs. Connecting to and beyond existing handcrafted layers, we show that our layer degrades to classic layers like Softmax, Sinkhorn and tanh etc. when the corresponding constraint is enforced by KL-divergence minimization. We further show that by replacing the KL-div with a Euclidean distance, a closed-form solution can be derived for highly-efficient constraint enforcing. We evaluate the above two variants of layers, termed as BLCLayer and GLCLayer, with their corresponding neural solver BLCNet and GLCNet with simple MLP/GNN-like backbone. Experiments on linear programming, as well as two real-world problems: partial graph matching and portfolio allocation which involve other discrete constraints.

Poster
HONet: Data-Efficient Learning for Exact Cover Tasks via Hypergraph Optimization

Pengyang Huang, Zirui Zhuang, Haifeng Sun, Qi Qi, Jingyu Wang, Jianxin Liao

展开摘要

Deep learning approaches typically require prohibitive amounts of data to approximate known-constraint Exact Cover tasks, while existing neuro-symbolic methods often face training infeasibility and scalability bottlenecks. To bridge this divide, we propose the Hypergraph Optimization Network (HONet), an end-to-end framework integrating a structure-preserving Deep Residual Hypergraph Encoder with a differentiable fixed-constraint Quadratic Programming layer. By adopting a ``Fixed Polytope'' paradigm guided by the Geometric Consistency Loss, HONet explicitly shapes the objective landscape, encouraging the valid discrete solution to align with the global energy minimum. Empirical results show that HONet rapidly achieves 100\% accuracy on $9 \times 9$ Sudoku using limited samples, exhibiting superior data efficiency over baselines while maintaining exceptional robustness in highly sparse regimes and additional tasks.

Poster