ICML 2026 Papers

Despite recent breakthroughs, audio foundation models struggle in processing complex multi-source acoustic scenes. We refer to this challenging domain as audio stories, which can have multiple speakers and background/foreground sound effects. Compared to traditional audio processing tasks, audio stories introduce new layers of semantic, temporal, and physical complexity. To address this challenge, we propose AudioChat, a framework for developing audio foundation models that can generate, edit, and understand audio stories. AudioChat introduces a new paradigm in which LLM-based toolcalling agents simulate interactions between users and the system, and these simulated dialogues are used as training data. We also introduce a novel Audio Transfusion Forcing objective to train the AudioChat model, allowing it to simultaneously decompose high-level instructions via structured chain-of-thought reasoning and perform interactive multi-turn audio understanding/generation. To evaluate generation and editing performance, we develop three new metrics that directly measure task performance instead of relying upon distribution-based scoring. We highly encourage readers to visit our demo to better understand the capabilities of AudioChat: https://audiochat-icml-2026.github.io/.

De novo ligand design is a fundamental task that seeks to generate protein or molecule candidates that can effectively dock with protein receptors and achieve strong binding affinity entirely from scratch. It holds paramount significance for a wide spectrum of biomedical applications. However, most existing studies are constrained by the \textbf{Pseudo De Novo}, \textbf{Limited Docking Modeling}, and \textbf{Inflexible Ligand Type}. To address these issues, we propose MagicDock, a forward-looking framework grounded in the progressive pipeline and differentiable surface modeling. (1) We adopt a well-designed gradient inversion framework. To begin with, general docking knowledge of receptors and ligands is incorporated into the backbone model. Subsequently, the docking knowledge is instantiated as reverse gradient flows by binding prediction, which iteratively guide the de novo generation of ligands. (2) We emphasize differentiable surface modeling in the \textit{generation process}, leveraging learnable 3D point-cloud representations to precisely capture docking details, thereby ensuring that the generated ligands preserve docking validity through interpretable spatial fingerprints. (3) We introduce customized designs for different ligand types and integrate them into a unified gradient inversion framework with flexible triggers, thereby ensuring broad applicability. Moreover, we provide sufficient theoretical guarantees for MagicDock. Extensive experiments across 9 scenarios demonstrate that MagicDock achieves average improvements of 7.0\% and 7.4\% over SOTA baselines specialized for protein or molecule ligand design, respectively.

Molecular representation learning has achieved remarkable progress in molecular property prediction, yet out-of-distribution (OOD) generalization remains challenging. In practice, training data typically cover only a limited portion of the chemical space, causing models to rely on environment-dependent factors that fail to transfer when scaffold structures or functional compositions shift. To address this issue, we propose MoSIR, a framework for learning molecular semantic invariant representation with prototype constraint, which projects entangled molecular embeddings into a learnable semantic prototype space to extract semantic invariant representation while isolating environment-sensitive variations. Building upon this decomposition, we optimize a bi-level min-max objective that introduces representation perturbations to simulate plausible environment shifts and enforce semantic stability. We further provide theoretical guarantees for MoSIR by deriving an OOD generalization bound under distribution shifts. Extensive experiments on multiple molecular OOD benchmarks demonstrate that MoSIR consistently outperforms strong baselines across diverse shift settings, and qualitative analyses confirm that the learned prototypes capture meaningful chemical semantics.

Maximum inner product search (MIPS) is a crucial subroutine in machine learning, requiring identification of database vectors that align most strongly with a given query. We propose amortized MIPS: a learning-based approach that trains neural networks to directly predict MIPS solutions, amortizing the computational cost of search across queries drawn from a known distribution. Our key insight is that the MIPS value function - the maximum inner product as a function of the query - is convex (as the pointwise maximum of linear functions), and its gradient at each query equals the optimal database vector. We explore two complementary architectures: (1) Input Convex Neural Networks (ICNNs) that learn the convex value function and recover the optimal match via gradient computation, and (2) VectorICNNs that directly regress the argmax, bypassing gradient computation entirely at inference time. For ICNNs, we combine score regression with gradient matching losses; for VectorICNNs, we introduce a score consistency loss derived from Euler's theorem for homogeneous functions. We further propose homogenization wrappers that enforce positive 1-homogeneity, theoretically linking function values to gradients. Our experiments on retrieval benchmarks demonstrate that convexity provides an effective inductive bias, with learned potentials achieving high match rates while requiring only a single forward pass at inference. Our code is available at: https://github.com/apple/ml-amips.

For communication-efficient decentralized learning, advanced network (NW) topologies, such as exponential and 1-peer exponential graphs, have been studied under homogeneous communication delays. However, real-world NWs exhibit heterogeneous communication delays, making node assignment optimization crucial for minimizing the Bottleneck Communication Delay (BCD). We propose BTSP-MSR, an approximate method for minimizing BCD on circulant digraphs, including exponential and 1-peer exponential graphs. Leveraging the fact that circulant digraphs can be viewed as a union of (directed) ring graphs, we derive an upper bound on the BCD by combining the ring-graph BCD (BTSP) with a deviation term (MSR). We then construct a solver that sequentially minimizes these two terms. Numerical experiments show that BTSP-MSR consistently reduces BCD across several circulant digraphs with large numbers of nodes. Notably, incorporating the exponential or 1-peer exponential graph enables communication-efficient decentralized learning under heterogeneous delay settings.

This paper studies optimization for a family of problems termed **compositional entropic risk minimization**, in which each data's loss is formulated as a Log-Expectation-Exponential (Log-E-Exp) function. The Log-E-Exp formulation serves as an abstraction of the Log-Sum-Exponential (LogSumExp) function when the explicit summation inside the logarithm is taken over a gigantic number of items and is therefore expensive to evaluate. While entropic risk objectives of this form arise in many machine learning problems, existing optimization algorithms suffer from several fundamental limitations including non-convergence, numerical instability, and slow convergence rates. To address these limitations, we propose a geometry-aware stochastic algorithm, termed **SCENT**, for the dual formulation of entropic risk minimization cast as a min--min optimization problem. The key to our design is a **stochastic proximal mirror descent (SPMD)** update for the dual variable, equipped with a Bregman divergence induced by a negative exponential function that faithfully captures the geometry of the objective. Our main contributions are threefold: (i) we establish an $O(1/\sqrt{T})$ convergence rate of the proposed SCENT algorithm for convex problems; (ii) we theoretically characterize the advantages of SPMD over standard SGD update for optimizing the dual variable; and (iii) we demonstrate the empirical effectiveness of SCENT on extreme classification, partial AUC maximization, contrastive learning and distributionally robust optimization, where it consistently outperforms existing baselines.

AI agents have seen widespread adoption in information retrieval for scientific research, giving rise to tools such as Deep Research. However, existing retrieval agents mainly rely on keyword- or embedding-based methods. While effective at capturing content-level similarities, they struggle to understand complex relational networks among scientific papers, such as identifying corroborating or conflicting studies and tracing technological lineages. This fundamental limitation often results in fragmented knowledge structures, misinterpreted research sentiment, and ineffective modeling of collective scientific progress. To address this limitation, we introduce **SciNet**, the first **Sci**entific **Net**work relation-aware dataset for information retrieval agents. Built on a meta-database of 269 million papers across 7 disciplines and containing 8,940 carefully designed tasks, SciNet systematically captures three levels of relational understanding: ego-centric retrieval of papers with novel knowledge structures, pairwise identification of scholarly relationships, and path-wise reconstruction of scientific evolution. Extensive evaluation of three categories of retrieval agents shows that their accuracy on relation-aware tasks often falls below 20%, highlighting a fundamental shortcoming of current retrieval paradigms. Importantly, in a downstream literature review application, agents empowered with SciNet achieve a 25.3% improvement in review quality, highlighting the critical value of relation-aware retrieval for deepening scientific insights. We publicly release SciNet at https://github.com/tsinghua-fib-lab/SciNet to support future research.

Interpretable time series deep learning systems are often assessed by checking temporal consistency on explanations, implicitly treating this as evidence of robustness. We show that this assumption can fail: Predictions and explanations can be adversarially decoupled, enabling targeted misclassification while the explanation remains plausible and consistent with a chosen reference rationale. We propose TSEF (Time Series Explanation Fooler), a dual-target attack that jointly manipulates the classifier and explainer outputs. In contrast to single-objective misclassification attacks that disrupt explanation and spread attribution mass broadly, TSEF achieves targeted prediction changes while keeping explanations consistent with the reference. Across multiple datasets and explainer backbones, our results consistently reveal that explanation stability is a misleading proxy for decision robustness and motivate coupling-aware robustness evaluations for trustworthy time series tasks.

We propose CLoVE (Clustering of Loss Vector Embeddings), a novel algorithm for Clustered Federated Learning (CFL). In CFL, clients are naturally grouped into clusters based on their data distribution. However, identifying these clusters is challenging, as client assignments are unknown. CLoVE utilizes client embeddings derived from model losses on client data, and leverages the insight that clients in the same cluster share similar loss values, while those in different clusters exhibit distinct loss patterns. Based on these embeddings, CLoVE is able to iteratively identify and separate clients from different clusters and optimize cluster-specific models through federated aggregation. Key advantages of CLoVE over existing CFL algorithms are (1) its simplicity, (2) its applicability to both supervised and unsupervised settings, and (3) the fact that it eliminates the need for near-optimal model initialization, which makes it more robust and better suited for real-world applications. We establish theoretical convergence bounds, showing that CLoVE can recover clusters accurately with high probability in a single round and converges exponentially fast to optimal models in a linear setting. Our comprehensive experiments comparing with a variety of both CFL and generic Personalized Federated Learning (PFL) algorithms on different types of datasets and an extensive array of non-IID settings demonstrate that CLoVE achieves highly accurate cluster recovery in just a few rounds of training, along with state-of-the-art model accuracy, across a variety of both supervised and unsupervised PFL tasks.

In many machine learning applications, the most relevant items for a query should be efficiently retrieved. The relevance function is usually an expensive similarity model, making the exhaustive search infeasible. A typical solution is to train another model that separately embeds queries and items to a vector space, where similarity is defined via the dot product or cosine similarity. This allows one to search the relevant items through fast approximate nearest neighbor search at the cost of some reduction in quality. To compensate for this reduction, the found items (candidates) are re-ranked by the expensive ranking model. In this paper, we investigate an alternative approach to candidate selection that utilizes the scores of the expensive model to improve the representations of queries and items. The idea is to describe each query (item) by its relevance to a set of support items (queries) and use these new representations to obtain query (item) embeddings. We theoretically prove that such embeddings are powerful enough to approximate any complex similarity model (under mild conditions). We also investigate the choice of support items, which is a crucial ingredient of the proposed approach. The experiments on diverse academic and production datasets illustrate the power of our method.

Real-world multimodal learning is often hindered by missing modalities. While Incomplete Multimodal Learning (IML) has gained traction, existing methods typically rely on the unrealistic assumption of full-modal availability during training to provide reconstruction supervision or cross-modal priors. This paper tackles the more challenging setting of IML under training-time incomplete observations, which precludes reliance on a "God's eye view" of complete data. We propose LIMSSR (LLM-Driven Incomplete Multimodal Sequence-to-Score Reasoning), a framework that reformulates this challenge as a conditional sequence reasoning task. LIMSSR leverages the semantic reasoning capabilities of Large Language Models via Prompt-Guided Context-Aware Modality Imputation and Multidimensional Representation Fusion to infer latent semantics from available contexts without direct reconstruction. To mitigate hallucinations, we introduce a Mask-Aware Dual-Path Aggregation to dynamically calibrate inference uncertainty. Extensive experiments on three Action Quality Assessment datasets demonstrate that LIMSSR significantly outperforms state-of-the-art baselines without relying on complete training data, establishing a new paradigm for data-efficient multimodal learning. Code is available at https://github.com/XuHuangbiao/LIMSSR.

Fine-Tuning-as-a-Service (FTaaS) facilitates the customization of Multimodal Large Language Models (MLLMs) but introduces critical backdoor risks via poisoned data. Existing defenses either rely on supervised signals or fail to generalize across diverse trigger types and modalities. In this work, we uncover a universal backdoor fingerprint—attention allocation divergence—where poisoned samples disrupt the balanced attention distribution across three functional components: system instructions, vision inputs, and user textual queries, regardless of trigger morphology. Motivated by this insight, we propose Tri-Component Attention Profiling (TCAP), an unsupervised defense framework to filter backdoor samples. TCAP decomposes cross-modal attention maps into the three components, identifies trigger-responsive attention heads via Gaussian Mixture Model (GMM) statistical profiling, and isolates poisoned samples through EM-based vote aggregation. Extensive experiments across diverse MLLM architectures and attack methods demonstrate that TCAP achieves consistently strong performance, establishing it as a robust and practical backdoor defense in MLLMs.

Reinforcement learning (RL) post-training has recently driven major gains in long chain-of-thought reasoning large language models (LLMs), but the high inference cost of such models motivates distillation into smaller students. Most existing knowledge distillation (KD) methods are designed for supervised fine-tuning (SFT), relying on fixed teacher traces or teacher-student Kullback–Leibler (KL) divergence based regularization. When combined with RL, these approaches often suffer from distribution mismatch and objective interference: teacher supervision may not align with the student’s evolving rollout distribution, and the KL regularizer can compete with reward maximization and require careful loss balancing. To address these issues, we propose \emph{RL-aware distillation} (RLAD), which performs selective imitation during RL---guiding the student toward the teacher only when it improves the current policy update. Our core component,Trust Region Ratio Distillation (TRRD), replaces the teacher-student KL regularizer with a PPO/GRPO-style likelihood-ratio objective anchored to a teacher--old-policy mixture, yielding advantage-aware, trust-region-bounded distillation on student rollouts and naturally balancing exploration, exploitation, and imitation. Across diverse logic reasoning and math benchmarks, RLAD}consistently outperforms offline distillation, standard GRPO, and KL-based on-policy teacher–student knowledge distillation.

Current state-of-the-art multi-class unsupervised anomaly detection (MUAD) methods rely on training encoder--decoder models to reconstruct anomaly-free features. However, we argue that such task-specific training is costly under distribution shifts, and that reconstruction-based residual scoring further faces a fidelity--stability dilemma. Existing training-free alternatives, in turn, remain prone to cross-category and cross-region mismatches in MUAD. Motivated by these limitations, we propose Retrieval-based Anomaly Detection (RAD), a task-specific training-free framework that stores anomaly-free features in a memory and detects anomalies through multi-level retrieval, matching test patches against the memory. Experiments demonstrate that RAD achieves state-of-the-art performance across four established benchmarks (MVTec-AD, VisA, Real-IAD, 3D-ADAM) under both standard and few-shot settings. On MVTec-AD, RAD reaches 96.7% Pixel AUROC with just a single anomaly-free image compared to 98.5% of RAD's full-data performance. Collectively, these findings overturn the assumption that MUAD requires task-specific training, showing that state-of-the-art anomaly detection is feasible with training-free memory-based retrieval. Our code is available at https://github.com/longkukuhi/RAD.

While end-to-end self-supervised learning with backpropagation (global BP-SSL) has become central for training modern AI systems, theories of local self-supervised learning (local-SSL) have struggled to build functional representations in deep neural networks. To establish a link between global and local rules, we first develop a theory for deep linear networks: We identify conditions for local-SSL algorithms (like Forward-forward or CLAPP) to implement exactly the same weight update as a global BP-SSL. Starting from the theoretical insights, we then develop novel variants of local-SSL algorithms to approximate global BP-SSL in deep non-linear convolutional neural networks. Variants that improve the similarity between updates of local-SSL with those of global BP-SSL also show better performance on image datasets (CIFAR-10, STL-10, Tiny ImageNet, and ImageNet). The best local-SSL rule with the CLAPP loss function matches the performance of a comparable global BP-SSL with InfoNCE or CPC-like loss functions, and improves upon state-of-the-art for layer-wise SSL on these benchmarks.

Sampling from distributions with bounded supports is a fundamental challenge in constrained statistical inference. Reflective Hamiltonian Monte Carlo (ReHMC) provides a useful sampling approach for this setting. However, it relies on convexity assumptions on the support and lacks non-asymptotic theoretical guarantees such as mixing-time bounds. To bridge this gap, we propose a convex-container plus thinning framework that is applicable to arbitrary target densities with bounded support. We establish the first non-asymptotic total-variation mixing-time bounds for ReHMC, achieving a polynomial dimension dependence of $O(d^2)$ for $L$-smooth targets, though with exponential dependence on smoothness parameters. Under an additional $m$-strong convexity assumption, we derive a sharper bound that eliminates this exponential dependence. We further apply this approach to sampling on the Stiefel manifold via a well-conditioned polar reparameterization and demonstrate improved numerical stability and sampling efficiency in simulation studies.

Optimization modeling underpins decision-making in logistics, manufacturing, energy, and finance, yet translating natural-language requirements into correct optimization formulations and solver-executable code remains labor-intensive. Although large language models (LLMs) have been explored for this task, evaluation is still dominated by toy-sized or synthetic benchmarks, masking the difficulty of industrial problems with $10^{3}$--$10^{6}$ (or more) variables and constraints. A key bottleneck is the lack of benchmarks that align natural-language specifications with reference formulations/solver code grounded in real optimization models. To fill in this gap, we introduce MIPLIB-NL, built via a structure-aware reverse construction methodology from real mixed-integer linear programs in MIPLIB~2017. Our pipeline (i) recovers compact, reusable model structure from flat solver formulations, (ii) reverse-generates natural-language specifications explicitly tied to this recovered structure under a unified model--data separation format, and (iii) performs iterative semantic validation through expert review and human--LLM interaction with independent reconstruction checks. This yields 223 one-to-one reconstructions that preserve the mathematical content of the original instances while enabling realistic natural-language-to-optimization evaluation. Experiments show substantial performance degradation on MIPLIB-NL for systems that perform strongly on existing benchmarks, exposing failure modes invisible at toy scale.

Cross multi-domain log anomaly detection aims to train a unified model applying in multiple heterogeneous systems, alleviating the annotation cost and scalability bottlenecks of traditional cross single-domain approaches. However, existing methods face two fundamental challenges: (i) geometric proximity alone is insufficient to certify normality, and (ii) forcibly aligning distributions across domains can induce negative transfer. To address these issues, we propose MPFM (Cross Multi-Domain Prototype Flow Matching for Log Anomaly Detection), grounded in the principle that anomalies are samples that cannot be stably generated by the normal data-generating mechanism. Specifically, MPFM employs a shared–private prototype system to disentangle cross-domain commonalities from domain-specific patterns, introduces domain-conditioned flow matching to perform anomaly detection by integrating structural and dynamical evidence, and further leverages prototype-drift-driven hard example mining to improve robustness near decision boundaries. Experiments on HDFS, BGL, Thunderbird, and Spirit demonstrate that MPFM delivers substantial gains under multi-domain joint training.

Incomplete multi-view clustering (IMVC) becomes particularly challenging under heavy missingness and view-availability imbalance. In this regime, scarce co-observed pairs make cross-view correspondences unreliable. Imputation-first pipelines may trigger cascading reconstruction errors, while purely consistency-based alignment often degrades sharply and gives limited control over semantic convergence across views. We propose MAGIC (Masked multi-pAth contrast with confIdence-Gated semantIc imputation), a unified framework that learns calibrated cluster semantics before conservative completion. MAGIC builds multiple correlated representation and prediction paths from lightly augmented latent codes, and couples them with a masked multi-path contrastive consensus objective and prediction-consistency regularization. The resulting posteriors are aggregated into view-wise soft assignments to reduce overconfidence and alleviate dominance by more frequently observed views. Based on these calibrated semantics, MAGIC performs similarity-guided semantic transfer in label space with confidence-aware gating, and completes missing representations through a geometry-preserving prototype fallback. Experiments on four benchmarks across different missing ratios show consistent gains over prior IMVC methods, and the ablations support the roles of masked multi-path consensus learning and confidence-gated semantic imputation.