ICML 2026 Papers

Bridging the gap between data-rich training regimes and observation-sparse deployment conditions remains a central challenge in spatiotemporal field reconstruction, particularly when target domains exhibit distributional shifts, heterogeneous structure, and multi-scale dynamics absent from available training data. We present SENDAI, a hierarchical $\textbf{S}$parse-measurement, $\textbf{E}$fficie$\textbf{N}$t $\textbf{D}$ata $\textbf{A}$ss$\textbf{I}$milation Framework that reconstructs full spatial states from hyper sparse sensor observations by combining simulation-derived priors with learned discrepancy corrections. We demonstrate the performance on satellite remote sensing, reconstructing MODIS (Moderate Resolution Imaging Spectroradiometer) derived vegetation index fields across six globally distributed sites. Using seasonal periods as a proxy for domain shift, the framework consistently outperforms established baselines that require substantially denser observations---SENDAI achieves a maximum SSIM improvement of 185% over traditional baselines and a 36% improvement over recent high-frequency-based methods. These gains are particularly pronounced for landscapes with sharp boundaries and sub-seasonal dynamics; more importantly, the framework effectively preserves diagnostically relevant structures---such as field topologies, land cover discontinuities, and spatial gradients. By yielding corrections that are more structurally and spectrally separable, the reconstructed fields are better suited for downstream inference of indirectly observed variables. The results therefore highlight a lightweight and operationally viable framework for sparse-measurement reconstruction that is applicable to physically grounded inference, resource-limited deployment, and real-time monitor and control.

As semiconductor technology nodes scale, computational lithography is essential for ensuring yield and performance. However, lithography is a continuous physical process involving mask optimization, optical imaging, resist exposure, and development, which existing models fail to capture. To overcome this limitation, we present LithoDreamer, the first physics-informed World Model (WM) framework for computational lithography, which formulates the ''Layout-Mask-Resist Image-After Development Image (ADI)'' pipeline as a decision-driven multi-step evolution system. LithoDreamer captures feature changes between adjacent states to model stage-specific physics-informed latent spaces, in which it controls process intervention exploration and drives subsequent state transitions. To achieve interpretable intervention optimization without continuous supervision, we propose a contrastive variational optimization paradigm that contrasts the latent differences between intervention paths with variational evolution constraints, guiding the model to generate evolutions consistent with real lithography physics. Experiments show LithoDreamer achieves state-of-the-art performance in forward evolution and inverse planning.

We propose Hermite-NGP, a gradient-augmented multi-resolution hash encoding designed to enable fast and accurate computation of spatial derivatives for neural PDE solvers. Unlike existing NGP-based approaches that rely on automatic differentiation or finite differences and suffer from instability or high cost, Hermite-NGP explicitly stores function values and mixed partial derivatives at hash grid vertices, allowing fully analytic evaluation of gradients, Jacobians, and Hessians via Hermite interpolation. This design preserves the efficiency and spatial adaptivity of NGP while supporting analytic differential operators up to second order. We further introduce a multi-resolution curriculum training strategy analogous to multigrid V-cycles to enable coarse-to-fine optimization. Across a range of 2D and 3D PDE benchmarks, Hermite-NGP achieves up to ${\sim}20{\times}$ lower error than prior neural PDE methods, and reduces wall-clock convergence time by $2$ – $10\times$ compared to other solvers, with per-epoch training times as low as $3.5 \mathrm{ms}$ for models with up to $17$M parameters.

Recent benchmarks reveal that single-cell perturbation response models are often outperformed by simply predicting the dataset mean. Through large-scale *in silico* simulations, together with analyses of two real-world perturbation datasets, we trace this anomaly to a metric artifact: unweighted error metrics systematically reward mean predictions when perturbation effects are sparse. To address this limitation, we introduce differentially expressed gene (DEG)-aware metrics—weighted mean-squared error (WMSE) and weighted delta $R^{2}$ ($R^{2}_{w}(\Delta)$)—that sensitively measure error in niche, perturbation-specific signals. We further propose explicit negative and positive performance baselines to calibrate these metrics. Under this framework, the mean baseline sinks to null performance, while genuinely informative predictors are correctly rewarded. Finally, we show that using WMSE as a training objective reduces mode collapse and improves predictive performance across multiple model architectures.

Artificial and biological systems may converge on similar computational strategies despite different architectures and learning mechanisms—a form of convergent evolution. We test this at scale by comparing internal representations of 630 AI models (language and vision; 1.33M–72B parameters) against fMRI from the Natural Scenes Dataset, producing over 60 million alignment measurements. Within each modality, higher-performing models spontaneously develop stronger brain correspondence (language: *r* = 0.89; vision: *r* = 0.53); because the inputs are image-evoked, the language results reflect visual-semantic alignment rather than a direct cross-modal comparison. Longitudinal analysis combined with bidirectional Granger tests further shows that past alignment predicts future performance more reliably than the reverse, identifying brain-like representations as a robust early-emerging correlate of learning. Modality-specific organization also emerges: language models align with limbic and integrative regions, vision models with visual cortical hierarchies.

Adaptive testing is widely adopted in AI-driven educational assessment systems (e.g., GRE), where the goal is to select an optimal subset of questions from a large question pool to accurately estimate an examinee's ability. A fundamental challenge is that: optimal question subsets are inherently personalized, and solving for them is NP-hard. Recently, it has been framed as a gradient matching problem: aligning gradients between selected subsets and the full question set across the entire ability parameter space. However, such global alignment on entire space is computationally expensive and difficult to scale. In this work, we propose GPM (Gradient Path Matching), a novel framework that instead aligns gradients along possible optimization paths toward the final estimate. By leveraging intermediate gradients as supervision, GPM learns an explicit and generalizable selection algorithm from large-scale data. We provide theoretical analysis on its convergence and scalability. Experiments on both real-world and synthetic datasets demonstrate that it achieves the same estimation accuracy using, on average, 20% fewer questions.

Nonlinear conservation laws are at the heart of many of the most important dynamical systems in science and engineering. In practical applications, such systems are often subject to various sources of uncertainty, e.g. due to sparse or noisy measurements. Inferring physical quantities and fields of interest then becomes an ill-posed problem which both classical numerical methods and modern deep learning-based methods struggle to treat appropriately. Recent work has framed classical numerical methods as Bayesian inference under Gaussian process priors, resulting in a physics-aware treatment of uncertainties. Following this line of work, we develop a novel numerically conservative method for uncertainty-aware simulations of nonlinear conservation laws. We use recent sparse approximation techniques to scale up to large-scale forward and inverse problems. For forward simulation, we inherit the accuracy of classical solvers while providing structured uncertainty quantification. On inverse problems, we recover posteriors over nonparametric source fields in seconds --- outperforming neural baselines that take minutes to produce a less accurate point estimate.

Scanning tunneling microscopy (STM) enables precise manipulation of individual atoms and molecules, offering a pathway to constructing nanoscale assemblies with rich quantum mechanical behavior. Despite its potential, STM-based fabrication remains limited by the inherent complexity of manipulation procedures and the extensive manual effort required. In this work, we take a substantial step toward autonomous manufacturing with STMs by introducing a novel AI-based planning framework for molecular assembly and a high-fidelity simulation environment. Our framework computes collision-free assembly plans that minimize the total distance traveled by molecules. Given an assignment of molecules to target positions, satisfiability solving is used to compute execution schedules in which each molecule has an empty corridor available when it is scheduled to move. Reinforcement learning (RL) agents then execute sequences of STM actions to manipulate molecules to their targets. We further introduce NanoAssemblyGym, a high-fidelity simulation environment for molecular manipulation built on the Gymnasium API, allowing seamless integration with existing RL libraries and workflows. Using NanoAssemblyGym, we demonstrate autonomous assembly of structures containing up to 420 molecules.

We address the challenge of enabling robots to manipulate deformable linear objects (DLOs), such as ropes, cables, and rubber bands. Prior work has primarily focused on narrow, task-specific problems, often relying on real-world demonstrations or handcrafted heuristics. Such approaches, however, struggle to scale to the wide variety of materials and tasks encountered in practice, and collecting sufficiently diverse real-world data is often impractical. Additionally, existing simulation environments offer limited support for the broad spectrum of material behaviors necessary for generalizable DLO manipulation. To overcome these limitations, we introduce a differentiable simulator explicitly designed for versatile DLO manipulation. Our simulator models a wide range of material properties—including (in)extensibility, elasticity, bending plasticity, and complex interactions with other objects—providing a robust foundation for learning and evaluating manipulation skills. Building on this simulator, we propose a benchmark suite of representative tasks that highlight the unique challenges of DLO manipulation. The successful execution of these tasks is often hindered by the topological complexity and grasp sensitivity inherent to DLOs. Therefore, we introduce a specialized DLO agent that explicitly manages these challenges by proposing strategic grasping points and decomposing long-horizon tasks to maximize control authority. Finally, we evaluate various policy-learning algorithms using our framework, alongside sim-to-real transfer experiments, demonstrating our platform's potential to advance DLO manipulation. Project page: https://dlo-lab-26.github.io/.

Controlling partial differential equations (PDEs) with learning-based policies remains fundamentally limited by fixed-dimensional representations: policies trained for a specific sensor, actuator, or agent configuration typically fail when the configuration changes. This limitation is particularly severe in multi-agent PDE control, where policies do not scale across population sizes without retraining. We address this challenge by introducing **C**ardinality **I**nvariant **N**eural **O**perator **C**ontrol (**CINOC**), reformulating PDE control as an operator learning problem that maps state fields to continuous control functions and trains them end-to-end through differentiable PDE solvers, yielding policies that naturally adapt to varying sensor and actuator configurations. Remarkably, CINOC policies trained on small swarms exhibit cardinality invariance, allowing for zero-shot transfer to significantly larger populations as well as robustness to partial agent failure. This scalability arises from agents sharing a common policy and coordinating through their physical environment, which produces an emergent self-normalization effect. To explain this phenomenon, we provide a theorem grounded in mean-field theory demonstrating that policy gradients computed from finite-agent systems converge to those of a continuous control limit. Empirically, we validate CINOC on tracking, stabilization, and density transport across linear, nonlinear, chaotic, and turbulent PDEs.

Reconstructing spatiotemporal fields from partial observations is fundamental to scientific inference, from inferring atmospheric states from satellite data to recovering fluid states from imaging. When observations are incomplete, the inverse problem is fundamentally ill-posed: even when the underlying PDE dynamics are Markovian in the full state, partial observation operators induce a non-Markovian posterior that cannot be resolved from a single timestep. We propose a history-bootstrapped autoregressive flow matching (HB-ARFM) for spatiotemporal inverse reconstruction under partial observability. Observation history bootstraps the initial reconstruction via conditional flow matching, resolving ambiguities. The same conditional transport model is then applied autoregressively, conditioning on both new observations and past predictions to propagate the reconstruction forward in time. We evaluate the method on boiling dynamics reconstruction, recovering full velocity and temperature fields from interface geometry and motion. Across two inverse tasks with varying observation sparsity, HB-ARFM produces physically and temporally valid reconstructions where other models fail.

Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this work, we introduce **Con**trastive **G**eometric **L**earning for **U**nified Computational **D**rug D**e**sign (ConGLUDe), a single contrastive geometric model that unifies structure- and ligand-based training. ConGLUDe couples a geometric protein encoder that produces whole-protein representations and implicit embeddings of predicted binding sites with a fast ligand encoder, removing the need for pre-defined pockets. By aligning ligands with both global protein representations and multiple candidate binding sites through contrastive learning, ConGLUDe supports ligand-conditioned pocket prediction in addition to virtual screening and target fishing, while being trained jointly on protein-ligand complexes and large-scale bioactivity data. Across diverse benchmarks, ConGLUDe achieves competitive zero-shot virtual screening performance, substantially outperforms existing methods on a challenging target fishing task, and demonstrates state-of-the-art ligand-conditioned pocket selection. These results highlight the advantages of unified structure-ligand training and position ConGLUDe as a step toward general-purpose foundation models for drug discovery.

Large Language Models (LLMs) hold great promise for healthcare applications, but fast-changing medical knowledge can quickly make their outputs outdated or inaccurate, limiting use in high-stakes settings. Model editing can update LLMs without full retraining, but parameter-based methods often break locality and are risky in medicine, making retrieval-based editing a better fit. However, applying model editing methods to the medical domain has two key challenges: (1) retrieval-based methods suffer from representation overlap within the medical knowledge space that causes inaccurate retrieval and reduces editing accuracy; (2) existing medical editing methods are restricted to single-sample edits, while batch-editing remains largely unexplored despite its importance for real-world applications. To address these challenges, we construct MedVersa, an expanded benchmark that evaluates single and batch edits across broader medical coverage under strict locality constraints. We then propose MedREK, a retrieval-based editing framework that integrates a shared query–key module for precise matching with an attention-based prompt encoder for informative guidance. Experiments across various medical benchmarks show that our MedREK consistently improves key metrics and provides the first validated solution for batch editing in medical LLMs.

AI-based weather forecasting now rivals traditional physics-based ensembles, but state-of-the-art (SOTA) models rely on specialized architectures and massive computational budgets, creating a high barrier to entry. We demonstrate that such complexity is unnecessary for frontier performance. We introduce U-Cast, a probabilistic forecaster built on a standard U-Net backbone trained with a simple recipe: deterministic pre-training on Mean Absolute Error followed by short probabilistic fine-tuning on the Continuous Ranked Probability Score (CRPS) using Monte Carlo Dropout for stochasticity. As a result, our model matches or exceeds the probabilistic skill of GenCast and IFS ENS at $1.5^\circ$ resolution while reducing training compute by over $10\times$ compared to leading CRPS-based models and inference latency by over $10\times$ compared to diffusion-based models. U-Cast trains in under 12 H200 GPU-days and generates a 15-day ensemble forecast in 3 seconds. These results suggest that scalable, general-purpose architectures paired with efficient training curricula can match complex domain-specific designs at a fraction of the cost, opening the training of frontier probabilistic weather models to the broader community.

Accurately predicting the future trajectories of traffic participants is critical for safe, efficient, and human-friendly autonomous driving. Existing learning-based trajectory prediction methods are predominantly time-domain and insufficiently exploit latent frequency information, which limits their capability to capture low-frequency long-term dependencies and high-frequency short-term dynamics. To address this, we propose TF-FACE, a time-frequency learning framework via frequency-domain adaptive and controllable enhancement. TF-FACE introduces a fusion encoder with learnable gated frequency-domain attention that adaptively manipulates band-specific features for trajectory prediction. Building on the fused representation, we design a dual-stage decoder and a band-specific time–frequency dual-consistency loss to enable controllable decoupling and coupling across long- and short-term temporal scales, global and local scales, and then generate final multimodal predictions. Experiments on Argoverse 1 demonstrate that TF-FACE achieves state-of-the-art accuracy, while maintaining real-time inference for autonomous driving. Additional experiments are conducted on Argoverse 2, further validating TF-FACE's performance and generalizability.

Understanding and predicting how social beliefs evolve in response to events—from policy changes to scientific breakthroughs—remains a fundamental challenge in social science. Given LLMs’ commonsense knowledge and social intelligence, we ask: Can LLMs model the dynamics of social beliefs following social events? In this work, we introduce the concept of the Social World Model (SWM), a general framework designed to capture how social beliefs evolve in response to major events. SWM learns state-transition functions for social beliefs by mining temporal patterns in social data and optimizing the evidence lower bound, without the need for explicit human annotations that link events to belief shifts or expensive census data. To evaluate SWM, we introduce a benchmark, SWM-bench, derived from real-world prediction market data from both Kalshi and Polymarket. SWM-bench includes over 12k data points for social belief prediction tasks spanning diverse domains such as politics, cryptocurrency, and elections. Our experimental results show that SWM significantly outperforms time-series foundation models, achieving state-of-the-art results on Kalshi data, respectively, while offering interpretable insights into the underlying mechanisms of social belief dynamics.

Simulation has become a key tool for training and evaluating home robots at scale, yet existing environments fail to capture the diversity and physical complexity of real indoor spaces. Current scene synthesis methods produce sparsely furnished rooms that lack the dense clutter, articulated furniture, and physical properties essential for robotic manipulation. We introduce SceneSmith, a hierarchical agentic framework that generates simulation-ready indoor environments from natural language prompts. SceneSmith constructs scenes through successive stages—from architectural layout to furniture placement to small object population—each implemented as an interaction among VLM agents: designer, critic, and orchestrator. The framework tightly integrates asset generation through text-to-3D synthesis for static objects, dataset retrieval for articulated objects, and physical property estimation. SceneSmith generates 3-6x more objects than prior methods, with $<$2\% inter-object collisions and 96\% of objects remaining stable under physics simulation. In a user study with 205 participants, it achieves 92\% average realism and 91\% average prompt faithfulness win rates against baselines. We further demonstrate that these environments can be used in an end-to-end pipeline for automatic robot policy evaluation.

Simulating trajectories of dynamical systems is a fundamental problem in a wide range of fields such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based simulators and developing models directly from experimental data. In particular, recent advances in deep generative modeling and geometric deep learning enable probabilistic simulation by learning complex trajectory distributions while respecting intrinsic permutation and time-shift symmetries. However, trajectories of N-body systems are commonly characterized by high sensitivity to perturbations leading to bifurcations, as well as multi-scale temporal and spatial correlations. To address these challenges, we introduce STFlow (Spatio-Temporal Flow), a generative model based on graph neural networks and hierarchical convolutions. By incorporating data-dependent couplings within the Flow Matching framework, STFlow denoises starting from conditioned random-walks instead of Gaussian noise. This novel informed prior simplifies the learning task by reducing transport cost, increasing training and inference efficiency. We validate our approach on N-body systems, molecular dynamics, and human trajectory forecasting. Across these benchmarks, STFlow achieves the lowest prediction errors with fewer simulation steps and improved scalability.

Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle to capture the intrinsic coupling between surface geometry and adsorbate interactions. To address this limitation, we propose CatFlow, a flow matching-based framework for de novo design and structure prediction of heterogeneous catalysts. Our model operates on a primitive cell-based factorized representation of the slab-adsorbate complex, reducing the number of learnable variables by an average of 9.2x while explicitly encoding the surface orientation of the slab-adsorbate interface. Experiments on the Open Catalyst 2020 dataset demonstrate that CatFlow significantly improves the structural fidelity of generated catalysts compared to autoregressive and sequential baselines. Further experiments show that the generated structures accurately capture the adsorption energy distributions of physically plausible interfaces and lie closer to thermodynamic local minima.