ICML 2026 论文列表

Recent advances in diffusion models show promise for Structure-Based Drug Design (SBDD), which aims to generate 3D ligand molecules that bind tightly to specific protein targets. This involves jointly optimizing the ligand's 3D conformation and its binding position within the protein pocket. However, existing diffusion-based SBDD methods diffuse conformation and binding position synchronously within a high-dimensional joint space, leading to inefficient exploration and suboptimal generation quality in both aspects. To address this, we propose **DeCoDe**, a novel diffusion framework that **decouples** the diffusion processes of the binding position and molecular conformation. Our key insight is to prioritize the perturbation of the ligand's internal conformation in the early stages of the forward (noising) process, while accelerating the perturbation of its global binding position later. This design guides the reverse (denoising) process to *first coarsely position* the ligand within the pocket before *refining its detailed structure*, mimicking a more efficient, step-wise generation strategy. Extensive experiments on the CrossDocked2020 benchmark show that DeCoDe achieves significantly higher structural fidelity (with an average improvement of 18%), while maintaining competitive binding affinity and overall molecular properties compared to state-of-the-art baselines.

Post-hoc controllability of fair machine learning models, the ability to control the trade-off between fairness and accuracy after training, is valuable for practical deployment. Existing post-processing methods provide such post-hoc controllability but often suffer from significant accuracy degradation, whereas in-processing methods achieve efficient trade-offs but require computationally expensive retraining for each change in trade-off ratio. To achieve both post-hoc controllability and efficient trade-offs, we propose a novel fair classification algorithm that learns effective feature representations to improve the trade-off efficiency of post-processing fair classifiers, by a gradient-based optimization approach. Experimental results on real-world datasets demonstrate that our method achieves trade-off efficiency comparable to, or even surpassing, in-processing methods, without requiring any retraining.

Generating high-fidelity 3D geometries under explicit parameter constraints is central to engineering design, yet current methods often require large datasets and fail to provide reliable control beyond the training distribution. We introduce LAMP, a data-efficient framework for controllable and interpretable 3D generation that aligns signed distance function (SDF) decoders by overfitting each exemplar from a shared initialization, then generates new designs by solving a parameter-constrained affine mixing problem in the aligned weight space. To improve reliability, we propose a linearity-mismatch safety metric that detects when mixed decoders leave the valid local regime. We evaluate LAMP on DrivAerNet++, BlendedNet, and additional industry-level vehicle families, including sports cars, SUVs, and convertibles. LAMP enables controlled interpolation with as few as 50 samples, safe extrapolation up to 100\% beyond training ranges, and performance-guided optimization under fixed parameters, outperforming conditional autoencoder and Deep Network Interpolation (DNI) baselines in extrapolation, data efficiency, and parameter fidelity. Our results demonstrate that LAMP advances controllable, data-efficient, and safe 3D generation for design exploration, dataset generation, and performance-driven optimization.

Learning models with categorical variables requires optimizing expectations over discrete distributions, a setting in which stochastic gradient-based optimization is challenging due to the non-differentiability of categorical sampling. A common workaround is to replace the discrete distribution with a continuous relaxation, yielding a smooth surrogate that admits reparameterized gradient estimates via the reparameterization trick. Building on this idea, we introduce ReDGE, a novel and efficient diffusion-based soft reparameterization method for categorical distributions. Our approach defines a flexible class of gradient estimators that includes the Straight-Through estimator as a special case. Experiments spanning latent variable models and inference-time reward guidance in discrete diffusion models demonstrate ReDGE consistently matches or outperforms existing gradient-based methods.

Universal morphology control aims to learn a universal policy that generalizes across heterogeneous robot morphologies, with Transformer-based controllers emerging as a dominant choice. However, such architectures incur substantial computational costs, resulting in high deployment overhead, and existing methods exhibit limited cross-task generalization, necessitating training from scratch for each new task. To this end, we propose DivMorph, a modular training paradigm that leverages knowledge diversion to learn *decomposable controllers*. DivMorph factorizes randomly initialized Transformer weights into *basic knowledge units* via SVD and employs dynamic soft gating, conditioned on task and morphology embeddings, to adaptively modulate these units into universal *learngenes* and morphology- and task-specific *tailors* during training, thereby achieving knowledge disentanglement. By selectively activating relevant components, DivMorph adaptively recomposes the controller, enabling efficient policy deployment and effective policy transfer to novel tasks. Extensive experiments demonstrate that DivMorph achieves state-of-the-art performance, improving sample efficiency for cross-task transfer by 3.3$\times$ and reducing model size for single-agent deployment by 16.7$\times$.

Vision-Language-Action (VLA) models have recently shown strong generalization, with some approaches seeking to explicitly generate linguistic reasoning traces or predict future observations prior to execution. However, explicit reasoning typically incurs non-negligible inference latency, which constrains the temporal resolution required for robotic manipulation. Moreover, such reasoning is confined to the linguistic space, imposing a representational bottleneck that struggles to faithfully capture ineffable physical attributes. To mitigate these limitations, we propose LaST$_0$, a framework that enables efficient reasoning before acting through a Latent Spatio-Temporal Chain-of-Thought (CoT), capturing fine-grained physical and robotic dynamics that are often difficult to verbalize. Specifically, we introduce a token-efficient latent CoT space that models future visual dynamics, 3D structural information, and robot proprioceptive states, and further extends these representations across time to enable temporally consistent implicit reasoning trajectories. Furthermore, LaST$_0$ adopts a dual-system architecture implemented via a Mixture-of-Transformers design, where a reasoning expert conducts low-frequency latent inference and an acting expert generates high-frequency actions conditioned on robotics-oriented latent representations. To facilitate coordination, LaST$_0$ is trained with heterogeneous operation frequencies, enabling adaptive switching during deployment. Across 10 real-world tasks spanning tabletop, mobile, and dexterous hand manipulation, LaST$_0$ improves mean success rates by 13%, 14% and 14% over prior SOTA VLA methods, respectively.

Despite scale driving substantial recent advancements in machine learning, reinforcement learning (RL) methods still primarily use small value functions. Naively scaling value functions -- including with a transformer architecture, which is known to be highly scalable -- often results in learning instability and worse performance. In this work, we ask what prevents transformers from scaling effectively for value functions? Through empirical analysis, we identify the critical failure mode in this scaling: attention scores collapse as capacity increases. Our key insight is that we can effectively prevent this collapse and stabilize training by controlling the entropy of the attention scores, thereby enabling the use of larger models. To this end, we propose Transformer Q-Learning (TQL), a method that unlocks the scaling potential of transformers in learning value functions in RL. Our approach yields up to a 43\% improvement in performance when scaling from the smallest to the largest network sizes, while prior methods suffer from performance degradation.

Ensembles of neural networks typically outperform individual networks but incur large computational costs, whereas weight aggregation produces less costly, yet also less accurate, aggregate models. We introduce partial fusion of networks, which interpolates between ensembles and weight aggregation and thus allows for a flexible tradeoff between computational cost and performance. A direct way to achieve this is to extend existing weight aggregation methods based on neuron-level similarity between different networks, where partial fusion then only aggregates weights of neurons which are most similar. We showcase one particular method to jointly identify which neurons are most similar and match them via partial optimal transport. Further, we consider the more general perspective of weight aggregation and partial fusion as generalized pruning of ensemble models, where neurons cannot just be deleted, but also linearly combined. Finally, we show that generalized pruning applied to a single network yields similar benefits as partial fusion by allowing for a tradeoff between isolating, deleting, and linearly combining neurons based on similarity.

We introduce PerceptionRubrics, a rubric-based evaluation framework that addresses the dissonance between benchmark saturation and real-world brittleness. Shifting evaluation from holistic semantic matching to rigorous atomic auditing, PerceptionRubrics pairs 1,038 information-dense images with over 12,000 instance-specific rubrics. These criteria are derived from golden captions that constructed via a novel Circular Peer-Review consensus pipeline and then distilled into a dual-stream system of Must-Right (essential facts) and Easy-Wrong (fine-grained details) rubrics. Crucially, PerceptionRubrics implements a Gated Scoring mechanism: unlike linear averages, failure on mandatory visual facts triggers sharp binary penalties. Extensive evaluation yields critical insights: (1) The Reliability Gap: models often verify fragmented elements correctly yet fail strict conjunctive constraints, exposing brittleness in dense domains; (2) Open-Closed Stratification: contrary to reasoning trends, we reveal a persistent 5% perception deficit between open-source and proprietary frontiers; and (3) Human-Aligned Rigor: our gated metrics substantially out-align conventional benchmarks, validating that strict perceptual fidelity is the prerequisite for reliable generation.

Modern neural networks derive much of their effectiveness from rich connectivity patterns. Yet, existing architectures often fix the topology at either the sparse or dense extremes, thereby limiting structural flexibility and analysis. We propose Kronecker Generative Networks (KGNs), an algebraic framework that constructs neural network topologies via recursive generation rules, treating topology as a first-class design object. KGNs generate families of directed acyclic graphs with controllable connectivity complexity, enabling systematic interpolation between sparse and dense aggregation regimes. Under this formulation, architectures such as FractalNet and DenseNet arise as specific instantiations corresponding to different generation rules. We provide theoretical analysis of acyclicity, connectivity scaling, and expressiveness, and demonstrate experimentally that KGN instantiations achieve favorable accuracy-efficiency trade-offs across multiple domains.

Recent approaches to real-time long video generation typically employ streaming tuning strategies, attempting to train a long-context student using a short-context (memoryless) teacher. In these frameworks, the student performs long rollouts but receives supervision from a teacher limited to short 5-second windows. This structural discrepancy creates a critical **student-teacher mismatch**: the teacher's inability to access long-term history prevents it from guiding the student on global temporal dependencies, effectively capping the student's context length. To resolve this, we propose **Context Forcing**, a novel framework that trains a long-context student via a long-context teacher. By ensuring the teacher is aware of the full generation history, we eliminate the supervision mismatch, enabling the robust training of models capable of long-term consistency. To make this computationally feasible for extreme durations (e.g., 2 minute), we introduce a context management system that transforms the linearly growing context into a **Slow-Fast Memory** architecture, significantly reducing visual redundancy. Extensive results demonstrate that our method enables effective context lengths exceeding 20 seconds—$6\text{--}10\times$ longer than state-of-the-art methods like LongLive and Infinite-RoPE. By leveraging this extended context, Context Forcing preserves superior consistency across long durations, surpassing state-of-the-art baselines on various long video evaluation metrics.

Large language models (LLMs) have recently advanced in reasoning when optimized with reinforcement learning (RL) under verifiable rewards. Existing methods primarily rely on outcome-based supervision to strengthen internal LLM reasoning, often leading to inefficient exploration and sparse rewards. To mitigate this issue, we propose Expert-Assisted Policy Optimization (EAPO), a novel RL framework that enhances exploration by incorporating multi-turn interactions with external experts during training. Unlike prior methods, where policies reason in isolation, EAPO incentivizes the policy to adaptively determine when and how to consult experts, yielding richer reward signals and more reliable reasoning trajectories. External assistance ultimately internalizes expert knowledge into the policy model, amplifying the model’s inherent reasoning capabilities. During evaluation, the policy model has been well-optimized to solve questions independently, producing improved reasoning paths and more accurate solutions. On AIME 2024/2025 and AIMO 2025, EAPO consistently outperforms expert-assisted, expert-distilled, and RL baselines, averaging a 5-point gain over self-exploration RL, and also generalizes to non-math benchmarks, including HumanEval, HLE, GPQA, MMLU, EvalPlus, HotpotQA, and SimpleQA.

Causal Abstraction (CA) theory provides a principled framework for relating causal models that describe the same system at different levels of granularity while ensuring interventional consistency between them. Recent methods for learning CAs, however, assume fixed and well-specified exogenous distributions, leaving them vulnerable to environmental shifts and model misspecification. In this work, we address these limitations by introducing the first class of distributionally robust CAs and their associated learning algorithms. The latter cast robust causal abstraction learning as a constrained min-max optimization problem with Wasserstein ambiguity sets. We provide theoretical guarantees for both empirical and Gaussian environments, enabling principled selection of ambiguity-set radii and establish quantitative guarantees on worst-case abstraction error. Furthermore, we present empirical evidence across different problems and CA learning methods, demonstrating our framework’s robustness not only to environmental shifts but also to structural and intervention mapping misspecification.

High-quality data is a cornerstone of large language model (LLM) pretraining, yet its growth has not kept pace with the needs of frontier models. In this paper, we introduce RePro, a novel web recycling method that trains a relatively small LM with reinforcement learning to generate effective and faithful rephrasings of pretraining data. Specifically, we design one *quality* reward and three *faithfulness* rewards, optimizing the LM rephraser to convert organic data into high-quality rephrasings while maintaining its core semantics and structure. In our experiment, we train a rephraser as small as 1B parameters to recycle 72B tokens sampled from DCLM-RefinedWeb. Pretraining results on 400M, 1.4B, and 2.8B models demonstrate that RePro delivers 3.7\%-14.5\% relative accuracy gains over organic-only baseline on 22 downstream tasks, doubling the performance gains achieved by the state-of-the-art web recycling method that prompts a 70B rephraser. Experiments with different amounts of recycled data highlight that RePro improves organic data efficiency by 2-3$\times$. Individual and distributional analyses validate that RePro preserves more critical information and faithfully reflects the characteristics of organic data compared to prompting-based methods. Together, these results show that RePro provides an efficient and controllable path to effectively recycle organic data for pretraining. Our code is available at https://github.com/cxcscmu/RePro.

Large language models (LLMs) achieve remarkable generative performance, yet their output quality is dependent on the decoding strategy. While sampling-based methods (e.g., top-k, nucleus) and search-and-select based methods (e.g., beam search, best-of-n, majority voting) can improve upon greedy decoding, both approaches suffer from limitations: sampling generally commits to a single path, while search often expends excessive computation regardless of task complexity. To address these, we introduce Entropy-informed DEcodiNg (EDEN), a plug-and-play, model-agnostic decoding framework that adaptively allocates computation based on the model’s own uncertainty, approximating higher-width beam search with *fewer expansions*. At each generation step, EDEN estimates the entropy of the output token distribution and adjusts the branching factor monotonically with the entropy, expanding more candidates in high-entropy regions and following a greedier path in low-entropy regions, improving token efficiency. Experiments across complex tasks, including mathematical reasoning, code generation, and scientific questions, demonstrate that EDEN consistently improves output quality over existing decoding strategies, achieving better accuracy-expansion trade-offs than fixed-width beam search. By treating next-token selection as a noisy maximisation problem, we prove that branching factors monotone in entropy are guaranteed to find better (i.e. more probable) continuations than any fixed branching factor within the same total expansion budget, and derive explicit regret rates characterising the benefit of the adaptive allocation.

We study the sparse spiked Wigner model, where the goal is to recover an $s$-sparse unit vector $\boldsymbol{u} \in \mathbb{R}^d$ from a noisy observation $\boldsymbol{Y} = \beta \boldsymbol{u} \boldsymbol{u}^\top + \boldsymbol{W}$. While the information-theoretic threshold is $\beta = \widetilde{\Omega}(\sqrt{s})$, existing polynomial-time algorithms require $\beta = \widetilde{\Omega}(s)$, yielding a substantial computational-statistical gap. We propose a column thresholding method that attains the $\widetilde{\Omega}(\sqrt{s})$ scaling for both estimation and support recovery under the non-uniformity condition $|| \boldsymbol{u} ||_\infty = \Omega(1)$. This condition is not merely technical: it explicitly rules out uniform spikes, for which planted-clique-based hardness results apply, and identifies a concrete class of non-uniform spikes where the required signal strength can be reduced. Building on this initializer, we further develop a truncated power method that iteratively refines the estimate with provable linear convergence.

Learning meaningful representations from medical time series (MedTS), such as ECG or EEG signals, is a critical challenge. These signals are often high-dimensional, variable-length, and rife with noise. Existing self-supervised approaches, such as Masked Autoencoders (MAEs), are highly effective for pre-training general-purpose encoders. However, they do not explicitly learn compact, fixed-size, or semantically interpretable latent representations, typically relying on heuristic aggregation strategies such as global average pooling or a designated [CLS] token. We propose a novel framework that compresses a variable-length MedTS into a fixed-size set of $k$ latent Fingerprint Tokens. Our architecture employs a cross-attention bottleneck to generate these tokens and is trained with a dual-objective function. The first objective is a reconstruction loss, which ensures the tokens are \textit{sufficient statistics} for the original data. The second, a diversity penalty based on the Total Coding Rate (TCR), explicitly minimizes the redundancy between tokens, encouraging them to become statistically \textit{disentangled} representations. We present the theoretical justification for our method, framing it as a novel \textbf{Disentangled Rate-Distortion} problem. This approach produces a low-dimensional, interpretable, and sample-efficient representation, where each token is encouraged to capture an independent factor of variation, paving the way for more robust digital biomarkers.

Adapting Detection Transformers to Incremental Object Detection (IOD) poses a systemic challenge, as set-based optimization is inherently destabilized by sequential learning. In this work, we identify Gradient Dilution as the root cause of performance degradation, wherein optimization signals required to preserve old knowledge are progressively weakened. This phenomenon manifests as a cascading erosion of preservation gradients in magnitude, direction, and support coverage, driven by three tightly coupled factors: \textit{Signal Dispersion}, where foreground gradients are overwhelmed by background noise; \textit{Assignment Drift}, where stochastic query–target matching induces inconsistent gradient trajectories; and \textit{Support Attrition}, where gradients from retained samples insufficiently cover the old-class feature space, weakening decision boundaries under interference from new classes. To counteract this, we propose FAS, a unified framework that \underline{F}ocuses, \underline{A}ligns, and \underline{S}ustains gradient flow throughout incremental learning. Specifically, we introduce prior-injected queries to focus discriminative signals by filtering background interference at the source. We further propose deterministic anchor distillation to align query–target assignments and enforce semantic consistency across stages under unstable matching. Finally, we devise manifold-support replay to sustain distributional support of old classes, counteracting representational erosion induced by continual updates. Extensive experiments show that FAS restores robust optimization dynamics and outperforms state-of-the-art methods, achieving over 5.0 AP improvement in the challenging 40+10×4 incremental setting.

Precise prediction of spatiotemporal dynamics over predictive horizons is constrained by the computational cost of high-fidelity solvers and the sparsity, noise, and irregularity of data. We introduce MERLIN, a Koopman-based framework that lifts dynamics to the evolution of learned *observation functionals* with near-linear progression, enabling full-field reconstruction at arbitrary resolutions. Theoretically, we develop a functional Koopman theory for PDEs and compensate for the loss of finite-dimensional linear invariance via the Mori–Zwanzig formalism, which augments the linear backbone with non-Markovian memory terms to improve predictive accuracy. Practically, MERLIN employs discretization-invariant *function encoders* that map partial, irregular observations to observables, and resolution-free *function decoders* that reconstruct states at arbitrary query points. Training under linear constraints yields an interpretable, low-dimensional model that captures principal modes and supports reduced-order modeling, while memory correction further enables stable long-horizon rollouts even in ultra-low-dimensional latent spaces. Our code is available at: https://github.com/RobinLufdu/MERLIN.