ICML 2026 论文列表

Difficulty replicating baselines, high computational costs, and required domain expertise create persistent barriers to clinical AI research. To address these challenges, we introduce PyHealth 2.0, an enhanced clinical deep learning toolkit that enables predictive modeling in as few as 7 lines of code. PyHealth 2.0 offers three key contributions: (1) a comprehensive toolkit addressing reproducibility and compatibility challenges by unifying 15+ datasets, 20+ clinical tasks, 25+ models, 5+ interpretability methods, and uncertainty quantification including conformal prediction within a single framework that supports diverse clinical data modalities—signals, imaging, and electronic health records—with translation of 5+ medical coding standards; (2) accessibility-focused design accommodating multimodal data and diverse computational resources with up to 39× faster processing and 20× lower memory usage, enabling work from 16GB laptops to production systems; and (3) an active open-source community of 400+ members lowering domain expertise barriers through extensive documentation, reproducible research contributions, and collaborations with academic health systems and industry partners, including multi-language support via RHealth. PyHealth 2.0 establishes an open-source foundation and community advancing accessible, reproducible healthcare AI.

The core learning signal used in language model distillation is the standard Kullback-Leibler (KL) divergence between the student and teacher distributions. Traditional KL divergence tends to be dominated by the teacher’s highest-probability modes, thereby diminishing the influence of less-probable yet potentially informative components of the output distribution. We propose a new tail-aware divergence that decouples the contribution of the teacher model's top-$K$ predicted probabilities from that of lower-probability predictions, while maintaining the same computational profile as the KL Divergence. Our decoupled approach reduces the impact of teacher modes and, consequently, increases the contribution of the distribution's tail. Experimental results demonstrate that our modified distillation method yields competitive performance in both pre-training and supervised distillation for mathematical reasoning of decoder models across various datasets. Furthermore, the distillation process is efficient and can be performed on modest academic budgets for large datasets, drastically reducing the computational costs typically associated with large-scale distillation.

Language Models (LMs) are increasingly used in applications where generated outputs must satisfy strict semantic or syntactic constraints. Existing approaches to constrained generation fall along a spectrum: greedy constrained decoding methods enforce validity during decoding but distort the LM’s distribution, while rejection sampling (RS) preserves fidelity but wastes computation by discarding invalid outputs. Both extremes are problematic in domains such as program fuzzing, where both *validity* and *diversity* of samples are essential. We present *Constrained Adaptive Rejection Sampling* (CARS), an approach that strictly improves the sample-efficiency of RS without distributional distortion. CARS begins with unconstrained LM sampling and adaptively rules out constraint-violating continuations by recording them in a trie and subtracting their probability mass from future draws. This adaptive pruning ensures that prefixes proven invalid are never revisited, acceptance rates improve monotonically, and the resulting samples exactly follow the constrained distribution. In experiments on a variety of domains---e.g., program fuzzing and molecular generation---CARS consistently achieves higher efficiency---measured in the number of LM forward passes per valid sample---while also producing stronger sample diversity than both Greedy Constrained Decoding (GCD) and methods that approximate the LM's distribution.

Neural operators have shown promise in learning solution maps of partial differential equations (PDEs), but they often struggle to generalize when test inputs lie outside the training distribution, such as novel initial conditions, unseen PDE coefficients or unseen physics. Prior works address this limitation with large scale multi physics pretraining followed by fine tuning, but this still requires examples from the new dynamics, falling short of true zero shot generalization. In this work, we propose a method to enhance generalization at test-time, i.e, without modifying pretrained weights. Building on DISCO, which provides a dictionary of neural operators trained across different dynamics, we introduce a neural operator splitting strategy that, at test time, searches over compositions of training operators to approximate unseen dynamics. On challenging out-of-distribution tasks including parameter extrapolation and novel combinations of physics phenomena, our approach achieves state-of-the-art zero shot generalization results, while being able to recover the underlying PDE parameters. These results underscore test-time computation as a key avenue for building flexible, compositional, and generalizable neural operators.

Training data plays a central role in large language models (LLMs) optimization, motivating extensive research on data scheduling strategies. Most existing approaches concentrate on adjusting the overall data distribution but neglect the underlying interactions between samples during training. However, we argue that such interactions cannot be overlooked, as real-world data samples frequently exhibit directional influences on each other, making the training order crucial. Intuitively, we can prioritize train-units with greater influence to improves learning efficiency. In this work, we propose $D^3$, a **D**ynamic, **D**irectional graph-constrained **D**ata scheduling framework. $D^3$ formulates the complex interactions among train-units as a dynamic influence graph, where edges represent loss-based dependencies. It then solves a constrained optimization problem over this graph to derive the training order, which ensures that the data sequence respects the evolving information flow throughout training. Our approach is theoretically motivated and yields consistent improvements over existing data scheduling methods across both pre-training and post-training phases. Furthermore, for scalability, $D^3$ also employs an efficient approximation algorithm that keeps the additional computational overhead within a manageable range. For future research, the code is available at https://github.com/xuyj233/D3.

Hyperparameter Optimization (HPO) can lift the burden of tuning hyperparameters (HPs) of neural networks. HPO algorithms from the Population Based Training (PBT) family are efficient thanks to dynamically adjusting HPs every few steps of the weight optimization. Recent results indicate that the number of steps between HP updates is an important meta-HP of all PBT variants that can substantially affect their performance. Yet, no method or intuition is available for efficiently setting its value. We introduce Iterated Population Based Training (IPBT), a novel PBT variant that automatically adjusts this HP via restarts that reuse weight information in a task-agnostic way and leverage time-varying Bayesian optimization to reinitialize HPs. Evaluation on 8 image classification and reinforcement learning tasks shows that, on average, our algorithm matches or outperforms 5 previous PBT variants and other HPO algorithms (random search, ASHA, SMAC3), without requiring a budget increase or any changes to its HPs. The source code is available online.

Multimodal Large Language Models (MLLMs) demonstrate impressive cross-modal capabilities, yet their substantial size poses significant deployment challenges. Knowledge distillation (KD) is a promising solution for compressing these models, but existing methods primarily rely on static next-token alignment, neglecting the dynamic token interactions, which embed essential capabilities for multimodal understanding and generation. To this end, we introduce **Align-TI**, a novel KD framework designed from the perspective of **T**oken **I**nteractions. Our approach is motivated by the insight that MLLMs rely on two primary interactions: vision-instruction token interactions to extract relevant visual information, and intra-response token interactions for coherent generation. Accordingly, Align-TI introduces two components: IVA enables the student model to imitate the teacher's instruction-relevant visual information extract capability by aligning on salient visual regions. TPA captures the teacher's dynamic generative logic by aligning the sequential token-to-token transition probabilities. Extensive experiments demonstrate Align-TI's superiority. Notably, our approach achieves 2.6% relative improvement over Vanilla KD, and our distilled Align-TI-2B even outperforms LLaVA-1.5-7B (a much larger MLLM) by 7.0%, establishing a new state-of-the-art distillation framework for training parameter-efficient MLLMs.

We formulate the learning of generalist Vision-Language-Action (VLA) models as a Gromov-Wasserstein alignment problem, aiming to map semantically similar VL embeddings to physically similar motion primitives. However, solving this is challenging due to the mathematical heterogeneity between the domains: the semantic space of vision-language is topologically linear and isotropic, while the physical manifold of robotic action is non-Euclidean and anisotropic. As a result, direct regression approaches fail due to the disjoint metric structures of these domains, making standard distance minimization ill-posed. To resolve this incompatibility, we introduce LAST (Lie-algebraic Action Space Tokenizer). LAST reconstructs the action space to establish a more consistent metric alignment between the VL and Action modalities. Specifically, LAST bridges the heterogeneity via two stages: (1) *Global Topological Linearization*, which linearizes the action manifold through Lie-algebraic mapping, converting trajectories into a fixed-length, physically additive representation; and (2) *Local Metric Discretization*, where the representation is discretized hierarchically into schemas and whitened residuals, establishing a mathematical isomorphism with the isotropic Euclidean metric. By addressing the structural mismatch globally and locally, LAST enables VLA models with enhanced convergence and generalizability.

Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems. However, mainstream architectures face critical efficiency bottlenecks due to the explicit construction of geometric features or dense tensor products on \textit{every} edge. To overcome this, we introduce \textbf{E2Former-V2}, an efficient architecture that integrates algebraic sparsity with hardware-aware execution. We introduce \textbf{Equivariant Axis-Aligned Sparsification (EAAS)}, which leverages an $\mathrm{SO}(3)\!\rightarrow\!\mathrm{SO}(2)$ change of basis to convert dense Wigner-$6j$ tensor contractions into sparse, parity-based re-indexing operations. Building on this representation, we propose \textbf{On-the-Fly Equivariant Attention}, a fully node-centric mechanism implemented via a fused Triton kernel. By eliminating materialized edge tensors and maximizing SRAM utilization, our kernel achieves up to \textbf{20$\times$ higher TFLOPS} than standard implementations. Experiments on SPICE and OMol25 show that E2Former-V2 preserves predictive accuracy while substantially accelerating inference, demonstrating the practical feasibility of large equivariant transformers on commodity GPUs. Our released code can be found at \url{https://github.com/IQuestLab/UBio-MolFM/tree/main}

Tabular anomaly detection (TAD) aims to identify samples that deviate from the majority in tabular data and is critical in many real-world applications. However, existing methods follow a ``one model for one dataset (OFO)'' paradigm, which relies on dataset-specific training and thus incurs high computational cost and yields limited generalization to unseen domains. To address these limitations, we propose OFA-TAD, a generalist one-for-all (OFA) TAD framework that only requires one-time training on multiple source datasets and can generalize to unseen datasets from diverse domains on-the-fly. To realize one-for-all tabular anomaly detection, OFA-TAD extracts neighbor-distance patterns as transferable cues, and introduces multi-view neighbor-distance representations from multiple transformation-induced metric spaces to mitigate the transformation sensitivity of distance profiles. To adaptively combine multi-view distance evidence, a Mixture-of-Experts (MoE) scoring network is employed for view-specific anomaly scoring and entropy-regularized gated fusion, with a multi-strategy anomaly synthesis mechanism to support training under the one-class constraint. Extensive experiments on 34 datasets from 14 domains demonstrate that OFA-TAD achieves superior anomaly detection performance and strong cross-domain generalizability under the strict OFA setting. The source code is available at https://github.com/Shiy-Li/OFA-TAD.

In this work, we extend distributional reinforcement learning (RL) to develop a risk-sensitive multi-objective RL framework, with applications to domains such as finance and robotics. We achieve this by adopting vector-risk measures and approximating them via Knothe-Rosenblatt (KR) quantile regression. This approach directly extends the IQN framework to the multi-objective setting, aligns with the axiomatic definition of vector-risk measures, and guarantees that critics converge under the distributional Bellman operator. To mitigate the artificial ordering imposed by the KR map, we employ a transformer architecture without positional encoding, and introduce MO-TQC for training stability. We demonstrate improved performance on MO-Gymnasium benchmarks and use our framework to study risk-sensitive policies in multi-objective tasks.

Optimal transport (OT) finds a least-cost transport plan between two probability distributions. Unlike standard OT, which infers unstructured pointwise mappings, low-rank optimal transport explicitly constrains the rank of the transport plan to infer latent structure. This improves statistical robustness, yields sharper parametric rates for estimating Wasserstein distances, and generalizes $K$-means to co-clustering. However, these advantages come at the cost of a non-convex and NP-hard optimization problem. We introduce Transport Clustering, an algorithm to compute a low-rank OT plan that reduces low-rank OT to a clustering problem on correspondences obtained from a full-rank transport registration step. We prove that this reduction yields polynomial-time, constant-factor approximation algorithms for low-rank OT: specifically, a $(1+\gamma)$ approximation for negative-type metrics, a $(1+\gamma+\sqrt{2\gamma}\,)$ approximation for kernel costs, and a $(1+\gamma+\rho)$ approximation for general metrics satisfying the triangle inequality. Here, $\gamma \in [0,1]$ is the cost ratio of the optimal full-rank to low-rank solutions, and $\rho\in[0,1]$ is an asymmetry coefficient on the cluster variances. Numerically, Transport Clustering outperforms existing solvers on synthetic benchmarks and large-scale datasets.

Confidence calibration for classification models is vital in safety-critical decision-making scenarios and has received extensive attention. General confidence calibration methods assume training and test data are independent and identically distributed ($i.i.d.$), limiting their effectiveness under covariate shifts. Previous calibration methods under covariate shift struggle with class-wise or canonical calibrations and often rely on unstable importance weighting when density ratios are large or unbounded. Given the above limitations, this paper rethinks confidence calibration under covariate shifts. First, we derive a necessary and sufficient condition for confidence calibration under covariate shifts, named Expectation consistency condition, which reveals covariate shifts do not necessarily lead to uncalibrated confidence and provides a weaker condition for confidence calibration than global covariate distribution alignment. Then, utilizing Expectation consistency condition, this paper proposes an unsupervised domain adaptation loss to calibrate confidence of the target domain, named Expectation consistency loss (ECL), which is compatible with canonical calibration, class-wise calibration, and top-label calibration. Third, we prove that computing ECL loss has the same sample complexity as Expected Calibration Error (ECE) and provide a theoretically grounded mini-batch trainable scheme for ECL loss. Finally, we validate the effectiveness of our method on both simulated and real-world covariate shift datasets.

In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as guidance. Despite their widespread use, existing guidance methods either require expensive multi-particle, many-step schemes or rely on poorly understood approximations. We reformulate guidance as a deterministic optimal control problem, yielding a hierarchy of algorithms that subsumes existing approaches at the coarsest level. We show that the flow map, an object of significant recent interest for its role in fast inference, arises naturally in the optimal solution. Based on this observation, we propose Flow Map Reward Guidance (FMRG): a training-free, single-trajectory framework that uses the flow map to both integrate and guide the flow. At text-to-image scale, FMRG matches or surpasses baselines across inverse problems and reward-guided generation with as few as 3 NFEs, giving at least an order-of-magnitude speedup in comparison to prior state of the art.

World models are essential for autonomous robotic planning. However, the substantial computational overhead of existing dense Transformer-based models significantly hinders real-time deployment. To address this efficiency-performance bottleneck, we introduce DDP-WM, a novel world model centered on the principle of Disentangled Dynamics Prediction (DDP). We hypothesize that latent state evolution in observed scenes is heterogeneous and can be decomposed into sparse primary dynamics driven by physical interactions and secondary context-driven background updates. DDP-WM realizes this decomposition through an architecture that integrates efficient historical processing with dynamic localization to isolate primary dynamics. By employing a cross-attention mechanism for background updates, the framework optimizes resource allocation and provides a smooth optimization landscape for planners. Extensive experiments demonstrate that DDP-WM achieves superior efficiency and performance across diverse tasks, including navigation, precise tabletop manipulation, and complex deformable or multi-body interactions. Specifically, on the challenging Push-T task, DDP-WM achieves an approximately 9 times inference speedup and improves the MPC success rate from 90% to 98% compared to state-of-the-art dense models.

Time series forecasting plays a vital role in numerous domains. However, real-world time series are frequently contaminated by noise, missing values, and anomalies, posing significant challenges to reliable forecasting. In this work, we first systematically investigate a fundamental limitation prevalent in existing forecasting methods: an excessive reliance on the most recent observations---termed "recent-data bias". This bias renders forecasts highly vulnerable to perturbations in recent data, severely undermining prediction reliability. To address this issue, we propose TameR, a novel approach for robust time series forecasting that effectively mitigates recent-data bias via enhancing the utilization of global context. Specifically, it employs a basis-aligned randomized sampling strategy to reduce dependence on any specific recent data. Furthermore, TameR incorporates a learnable periodicity extraction module coupled with a two-stage learning protocol to robustly separate periodic patterns from the sampled residual components. Comprehensive experiments demonstrate that TameR significantly outperforms state-of-the-art methods in robustness against diverse perturbation scenarios, while achieving comparable accuracy on clean data. Code is available at https://github.com/NetManAIOps/TameR.

Multi-Agent Reinforcement Learning (MARL) has been widely applied to automated aircraft conflict resolution due to its strong capability for cooperative control and distributed decision-making. However, existing approaches typically assume a fixed number of aircraft and neglect the unique characteristics of air traffic control instructions. This structural misalignment between model architectures and domain requirements leads to severe deficiencies in perception scalability and action stability across scenarios of varying scales. To address these challenges, we propose Structural-Aligned Reinforcement Learning (SARL), which aims to bridge the gap between perception and action. First, the Physics-Encoded Relational Graph (PERG) effectively resolves the fixed input dimensionality issue by incorporating physical inductive biases into a graph attention mechanism. Second, we design the Sparse Cognitive Mixture-of-Experts (SC-MoE) to enhance decision stability. In addition, we introduce a Kinematic Kafety Shield (KSS) based on aviation rules, which not only improves inference-time safety but also effectively guides the model to generate semantically meaningful actions that comply with aviation standards. Simulation experiment results demonstrate that SARL significantly outperforms existing reinforcement learning baselines across diverse scenarios in terms of both success rate and operational efficiency.

We study the problem of learning Transformer-based sequence models with black-box access to their outputs. In this setting, a learner may adaptively query the oracle with any sequence of vectors and observe the output of the target function. We begin with studying the learnability of the simplest formulation, that is, learning a single-head attention-based regressor with queries. We show that for a model with width $d$, there is an elementary algorithm to learn the parameters of single-head attention with $O(d^2)$ queries. Further, we show that if there exists an algorithm to learn ReLU feedforward networks (FFNs), then the single-head algorithm can be easily adapted to learn one-layer Transformers with single-head attention. Next, we show that, in the common regime where the head dimension $r \ll d$, single-head attention-based models can be learned with $O(rd)$ queries via compressed sensing arguments. We also study robustness to noisy oracle access, proving that under mild norm and margin conditions, the parameters can be estimated to $\varepsilon$ accuracy with a polynomial number of queries even when outputs are only provided up to additive tolerance. Finally, we consider the learnability of multi-head attention and show that they are not identifiable from queries, and hence, learnability in the same sense is not feasible without additional assumptions. We discuss potential approaches to learn multi-head attention-based models under certain structural assumptions.

End-to-end autonomous driving systems are increasingly integrating Vision-Language Model (VLM) architectures, incorporating text reasoning or visual reasoning to enhance the robustness and accuracy of driving decisions. However, the reasoning mechanisms employed in most methods are direct adaptations from general domains, lacking in-depth exploration tailored to autonomous driving scenarios, particularly within visual reasoning modules. In this paper, we propose a driving world model that performs parallel prediction of latent semantic features for consecutive future frames in the bird’s-eye-view (BEV) space, thereby enabling long-horizon modeling of future world states. We also introduce an efficient and adaptive text reasoning mechanism that utilizes additional social knowledge and reasoning capabilities to further improve driving performance in challenging long-tail scenarios. We present a novel, efficient, and effective approach that achieves state-of-the-art (SOTA) results on the closed-loop Bench2drive benchmark. Codes are available at: https://github.com/hotdogcheesewhite/DeepSight.