ICML 2026 Papers

Accelerating scientific discovery requires the identification of which experiments would yield the best outcomes before committing resources to costly physical validation. While existing benchmarks evaluate LLMs on scientific knowledge and reasoning, their ability to predict experimental outcomes---a task where AI could significantly exceed human capabilities---remains largely underexplored. We introduce SciPredict, a benchmark comprising 405 tasks derived from recent empirical studies in 33 specialized sub-fields of physics, biology, and chemistry. SciPredict addresses two critical questions: (a) *can LLMs predict the outcome of scientific experiments with sufficient accuracy?* and (b) *can such predictions be reliably used in the scientific research process?* Evaluations reveal fundamental limitations on both fronts. Model accuracies are 14-26\% and human expert performance is $\approx$20\%. Although some frontier models exceed human performance model accuracy is still far below what would enable reliable experimental guidance. Even within the limited performance, models fail to distinguish reliable predictions from unreliable ones, achieving only $\approx$20\% accuracy regardless of their confidence or whether they judge outcomes as predictable without physical experimentation. Human experts, in contrast, demonstrate strong calibration: their accuracy increases from $\approx$5\% to $\approx$80\% as they deem outcomes more predictable without conducting the experiment. SciPredict establishes a rigorous framework demonstrating that superhuman performance in experimental science requires not just better predictions, but better awareness of prediction reliability. For reproducibility all our data and code are provided at https://anonymous.4open.science/r/SciPredict-AI01.

Estimating density ratios between pairs of intractable data distributions is a core problem in probabilistic modeling, enabling principled comparisons of sample likelihoods under different data-generating processes across conditions. While exact-likelihood models such as normalizing flows offer a promising approach to density ratio estimation, naive evaluations are computationally expensive and prone to discretization errors because they require simulating each distribution's likelihood independently. In this work, we leverage condition-aware flow matching to derive a single dynamical formulation for tracking density ratios along generative trajectories. We demonstrate competitive performance on simulated benchmarks for closed-form ratio estimation, and show that our method supports versatile tasks in single-cell genomics data analysis, where likelihood-based comparisons of cellular states across experimental conditions enable treatment effect estimation and batch correction evaluation.

Expert-annotated time series datasets often suffer from low agreement, especially in medical applications where decisions rely on subjective criteria and inconsistent thresholds. Such variability degrades annotation quality and thus limits the reliability of supervised classification models. To address this, we propose to rely on a pairwise comparison-based approach, which provides a more robust alternative to individual annotation, since relative judgments are typically easier and yield higher consistency. The problem is thus transformed into a ranking problem and we introduce an ideal point model adapted to time series data using elastic similarity measures such as Dynamic Time Warping (DTW) and Time Warp Edit Distance (TWED). We prove Lipschitz continuity of these distances and demonstrate several convergence guarantees for this model. To facilitate gradient-based optimization, we also introduce a differentiable version of the TWED. Finally, we show through multiple experiments that our approach produces accurate and robust rankings under noisy annotation conditions.

The minimal norm weight perturbations of DNNs required to achieve a specified change in output are derived and the factors determining its size are discussed. These single-layer exact formulae are contrasted with more generic multi-layer Lipschitz constant based robustness guarantees; both are observed to be of the same order which indicates similar efficacy in their guarantees. These results are applied to precision-modification-activated backdoor attacks, establishing provable compression thresholds below which such attacks cannot succeed, and show empirically that low-rank compression can reliably activate latent backdoors while preserving full-precision accuracy. These expressions reveal how back-propagated margins govern layer-wise sensitivity and provide certifiable guarantees on the smallest parameter updates consistent with a desired output shift.

Class-Incremental Learning (CIL) is important in building real-world learning systems. In CLIP-based CIL, the model performs classification by comparing similarity between visual and textual embeddings obtained from template prompts, e.g., ``a photo of a [CLASS]''. This seemingly monolithic matching process can be decomposed into two conceptually distinct stages: attribute extraction and attribute aggregation. For example, a model may recognize cat using attributes such as fur texture and whiskers. When learning a new class like car, the model must extract additional attributes like wheels and adjust how they are aggregated in the shared representation space. However, since only data from the current task is available, incremental updates can bias both attribute extraction and aggregation toward new classes, leading to catastrophic forgetting. Therefore, we propose AREA for attribute extraction and aggregation in CLIP-based CIL. To stabilize extraction, we anchor class-level visual and textual attributes on the hyperspherical embedding space via principal geodesic analysis. To stabilize aggregation, we learn lightweight task-specific experts with scoring and residual refinement, regularized by a variational information bottleneck objective. During inference, we perform routing over task attribute manifolds via optimal transport for more concise prediction. Experiments show that AREA consistently outperforms SOTA methods. Code is available at https://github.com/LAMDA-CL/ICML2026-AREA.

Gesture interaction and touchless sensing is a natural and intuitive control method that allows users to control devices through natural hand or body movements, reducing reliance on physical input and enhancing convenience and functional efficiency. The biggest challenge is balancing accuracy and model parameter count for custom gesture tasks, while minimizing the number of data samples required for training. This paper proposes a novel IMU-based BiCrossNet model and two novel data augmentation models (delta-generator and embedding-generator) to address this challenge. Compared with existing methods, the model proposed in this article boosts accuracy by 11.7% and 12.7% in UMAHand (public datasets); and 8.85% and 5.25% in GRHand (self-developed datasets), with decreasing 27.8% pretrained feature-extractor model parameters. This research lays a solid foundation for deploying and implementing custome gesture recognition engineering on intelligent terminal devices.

We study a class of iterated empirical risk minimization (ERM) procedures in which two successive ERMs are performed on the same dataset, and the predictions of the first estimator enter as an argument in the loss function of the second. This setting, which arises naturally in active learning and reweighting schemes, introduces intricate statistical dependencies across samples and fundamentally distinguishes the problem from classical single-stage ERM analyses. For linear models trained with a broad class of convex losses on Gaussian mixture data, we derive a sharp asymptotic characterization of the test error in the high-dimensional regime where the sample size and ambient dimension scale proportionally. Our results provide explicit, fully asymptotic predictions for the performance of the second-stage estimator despite the reuse of data and the presence of prediction-dependent losses. We apply this theory to revisit a well-studied pool-based active learning problem, removing oracle and sample-splitting assumptions made in prior work. We uncover a fundamental tradeoff in how the labeling budget should be allocated across stages, and demonstrate a double-descent behavior of the test error driven purely by data selection, rather than model size or sample count.

Make-on-demand combinatorial synthesis libraries (CSLs) like Enamine REAL have significantly enabled drug discovery efforts. However, their large size presents a challenge for virtual screening, where the goal is to identify the top compounds in a library according to a computational objective (e.g., optimizing docking score) subject to computational constraints under a limited computational budget. For current library sizes---numbering in the tens of billions of compounds---and scoring functions of interest, a routine virtual screening campaign may be limited to scoring fewer than 0.1% of the available compounds, leaving potentially many high scoring compounds undiscovered. Furthermore, as constraints (and sometimes objectives) change during the course of a virtual screening campaign, existing virtual screening algorithms typically offer little room for amortization. We propose the approximate-but-exhaustive search protocol for CSLs, or APEX. APEX utilizes a neural network surrogate that exploits the structure of CSLs in the prediction of objectives and constraints to make full enumeration on a consumer GPU possible in under a minute, allowing for exact retrieval of approximate top-k sets. To demonstrate APEX's capabilities, we develop a benchmark CSL comprised of more than 10 million compounds, all of which have been annotated with their docking scores on five medically relevant targets along with physicohemical properties measured with RDKit such that, for any objective and set of constraints, the ground truth top-k compounds can be identified and compared against the retrievals from any virtual screening algorithm. We show APEX's consistently strong performance both in retrieval accuracy and runtime compared to alternative methods.

Image-to-Video diffusion models leverage input images to generate visually stunning content, yet frequently produce motion that violates physical laws. We reveal a surprising finding: a 2-step generation often exhibits better physical consistency than a 50-step output from the same model. Through spectral analysis, we trace this to phase erosion during denoising; the phase degrades significantly (dropping by $\approx 18\%$ from step 2 to step 50), whereas the magnitude remains relatively stable. Building on this insight, we propose PhaseLock, a training-free framework that preserves the valid motion priors from few-step inference throughout the denoising trajectory. Rather than relying on full-step inference for physical consistency, PhaseLock extracts a motion prior from just 2 steps and enforces it onto high-fidelity generation via Latent Delta Guidance. Our approach effectively mitigates phase degradation, improving physical consistency by an average of 6.2 points across diverse models while largely maintaining visual fidelity, with negligible overhead ($1.06\times$ time, $1.02\times$ memory) and reduced reliance on expensive external guidance methods ($\sim5\times$ time).

Diffusion models typically operate in fixed-dimensional metric spaces, whereas 3D geometric molecular data vary in dimensionality because molecules differ in size (number of atoms). A common adaptation in diffusion models for 3D molecular generation is to use models that handle variable-sized inputs, such as graph neural networks and transformers. However, these approaches ignore that molecular size also sets the spatial scale of atomic coordinates, causing inconsistent generative trajectories. In 3D molecular diffusion, generation can be seen as forming a coarse structure first and then refining atomic positions. Larger molecules form coarse structures earlier than smaller ones because their spatial scales are larger relative to the noise. This makes the generative process inconsistent across sizes, with trajectories driven by molecular size rather than by a unified generative pattern. We are the first to identify and analyze this size-induced inconsistency by decomposing denoising dynamics, showing how spatial scale shapes formation of both 3D structure and atom types. Based on this, we propose Scaling the Prior (StP), which rescales the prior distribution by molecular size to normalize learning across sizes, harmonize denoising trajectories, and generate high-quality molecules. The code is available at https://github.com/wenhangao21/ICML26-StP.

Physics-informed diffusion models typically enforce PDE constraints only on final outputs, leaving intermediate representations unconstrained and prone to shortcut learning under shifted boundary conditions. We introduce **REPA-P**, a teacher-free, architecture-agnostic framework that aligns intermediate features with physical states using first-principles residuals. REPA-P attaches lightweight $1{\times}1$ projection heads to selected layers, decodes hidden activations into physical quantities, and applies PDE residual losses during training. These heads are discarded at inference, introducing **zero overhead**. Across four PDE tasks, including Darcy flow, topology optimization, electrostatic potential, and turbulent channel flow, REPA-P accelerates convergence by up to $2{\times}$, reduces physics residuals by up to $66.4\%$, and improves out-of-distribution robustness by up to $49.3\%$, with consistent gains on both U-Net and Diffusion Transformer backbones. Ablations show that supervising a small set of intermediate layers captures most benefits and complements output-level physics losses. Code is available at [https://github.com/Hxxxz0/REPA-P](https://github.com/Hxxxz0/REPA-P).

Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example. While surrogate-based optimization can increase sample efficiency by reducing the number of expensive evaluations, modern molecular libraries have reached billions to trillions of compounds, making full-library surrogate inference itself a major computational bottleneck. We introduce BOBA, a bandit-guided surrogate optimization framework that eliminates full-library inference by adaptively allocating computation across partitions of the action space. By treating partitions as arms in a multi-armed bandit, BOBA concentrates inference and evaluations on empirically promising partitions while maintaining principled exploration. Experiments on real-world synthesis-on-demand libraries demonstrate that optimism-under-uncertainty bandits, combined with meaningful action space partitioning, are essential for effective allocation of inference and evaluations. Our findings reveal a tunable tradeoff between screening performance and surrogate inference cost, which supports practical optimization over current libraries, and establishes a viable route to ultra-large library virtual screening.

Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses. Yet in many discovery settings, the goal is not to identify a single best hypothesis since validation can be noisy and expensive, and scientists benefit from a set of high-quality alternative hypotheses that hedge against downstream uncertainty for the best solutions. Nevertheless, commonly used evolutionary search recipes tend to prioritize optimization over exploration in hypothesis generation, and the resulting selection pressure during the search process leads to diversity collapse. Motivated by these limitations, we formulate hypothesis search as a sampling problem, where the objective is to efficiently produce diverse, high-quality hypotheses under a fixed validation budget. Building on this perspective, we propose EvoDiverse, an evolutionary framework inspired by the classical parallel tempering algorithm that searches hypotheses at multiple temperature levels and enables principled information exchange across temperatures to improve exploration without disrupting convergence. Across domains including molecular discovery, equation discovery, and algorithm discovery, our approach consistently improves both hypothesis quality and diversity under the same validation budget, and produces candidates that remain robust under more expensive downstream computational validations.

Unmanned aerial vehicle (UAV) autopilot systems typically comprise navigation and flight-control modules, and their effective scheduling is critical to achieving high flight performance. However, most existing UAV platforms adopt a split architecture in which navigation and flight control are deployed on separate hardware devices. This separation restricts system-wide observability and prevents holistic scheduling and optimization across the entire autopilot pipeline. Moreover, autonomous flight performance emerges from implicit, cross-coupled, and accumulated interactions among multiple factors, rendering traditional model-based or heuristic scheduling approaches ineffective. To address these challenges, we propose UAV$^2$, a unified and adaptive scheduling framework for UAV autopilot systems with reinforcement learning, targeting flight performance optimization. UAV$^2$ integrates navigation and flight control onto a single onboard computing platform and operating system, formulates the scheduling problem as a partially observable Markov decision process, and learns scheduling policies from runtime execution feedback. The proposed approach is trained and evaluated in a hardware-in-the-loop simulation environment. Experimental results demonstrate that the learned scheduling policy consistently outperforms fixed-rate scheduling strategies in terms of flight robustness and tracking performance.

Symbolic regression (SR) discovers compact mathematical expressions from data, yet recent LLM-based evolutionary methods remain sample-inefficient because they rely mainly on scalar feedback such as MSE. We identify a core limitation: existing methods conflate candidate proposal with search guidance, requiring the LLM to infer how to evolve an expression, diagnose its errors, and reuse past experience from a single score. To address this, we propose Deliberate Evolution (DE), an agentic framework that decouples symbolic generation from search control. DE guides LLM proposals with adaptive operators for search direction, analytical tools for structural diagnosis, and reflective memory for trajectory-level experience. Experiments on LLM-SRBench show that DE consistently outperforms representative LLM-based SR baselines across diverse scientific domains while using only 40% of the standard sample budget. Code is available at https://github.com/Xinyu-Pang/Deliberate-Evolution.

Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force regression evaluations can miss. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-equilibrium states. To improve evaluation metrics for MLIPs, we introduce the Bond Smoothness Characterization Test (BSCT). This efficient benchmark probes the PES via controlled bond deformations and detects non-smoothness, including discontinuities, artificial minima, and spurious forces, both near and far from equilibrium. We show that BSCT correlates strongly with MD stability while requiring a fraction of the cost of MD. To demonstrate how BSCT can guide iterative model design, we utilize an unconstrained Transformer backbone as a testbed, illustrating how refinements such as a new differentiable $k$-nearest neighbors algorithm and temperature-controlled attention reduce artifacts identified by our metric. By optimizing model design systematically based on BSCT, the resulting MLIP simultaneously achieves a low conventional E/F regression error, stable MD simulations, and robust atomistic property predictions. Our results establish BSCT as both a validation metric for practitioners to assess MLIP utility and as an "in-the-loop" model design proxy that alerts MLIP developers to physical challenges that cannot be efficiently evaluated by current MLIP benchmarks.

Real-world time-series data often suffer from missing observations, hindering long-range temporal modeling. However, most existing imputation methods formulate imputation as conditional reconstruction over limited context, which restricts temporal information propagation and fails to explicitly model temporal evolution. To overcome this limitation, we propose the Conditional Temporal Inference Paradigm (CTIP), which formulates time-series imputation as conditional inference along temporal evolution. Under this paradigm, we introduce CBiT, which leverages a history compression mechanism to encode long-range history into a compact latent space for history-conditioned temporal imputation. In addition, we adopt a partitioned modeling strategy that distinguishes historical context and temporal imputation targets with only linear-time complexity. Extensive experiments on multiple public benchmarks show that CBiT improves imputation accuracy by reducing Masked MAE and Masked RMSE by 27.3% and 18.6%, respectively, across different missing rates.

Physics-Informed Neural Networks (PINNs) represent a significant advancement in computational methods for solving partial differential equations (PDEs). However, the adoption of deeper neural network architectures presents significant challenges, as they struggle to address differential-related complications that arise during the computation of derivatives over the input of PINNs. These complications extend beyond traditional vanishing and exploding gradients to include vanishing and exploding differentials, with both phenomena becoming more severe as networks grow deeper. By examining the computation graph of derivatives in deep neural networks, we identify key bottlenecks causing numerical instabilities in deep architectures. In response, we introduce a novel approach that utilizes Coupling Layers with carefully regulated spectral norms of Jacobian matrices to stabilize and facilitate deep PINN training, effectively addressing differential-related challenges and improving model stability. Our proposed architecture successfully mitigates the fundamental constraints of deeper PINNs while maximizing their capabilities through consistent differential propagation. Comprehensive evaluations show that our approach surpasses conventional shallow PINN methods and alternative deep PINN designs across a range of challenging problems.

Mesh-based simulations provide high-fidelity solutions to partial differential equations (PDEs), but achieving such accuracy typically requires fine meshes, leading to substantial computational overhead. Super-resolution techniques aim to mitigate this cost by reconstructing high-resolution (HR), high-fidelity solutions from low-cost, low-resolution (LR) counterparts. However, training neural networks for super-resolution often demands large amounts of expensive HR supervision data. To address this challenge, we propose SuperMeshNet, an HR data-efficient super-resolution framework for mesh-based simulations aided by message passing neural networks (MPNNs). At its core, SuperMeshNet introduces complementary learning, a semi-supervised approach that effectively leverages both 1) a small amount of paired LR-HR data and 2) abundant unpaired LR data via two jointly trained, complementary MPNN-based models. Additionally, our model is enriched by inductive biases, which are empirically shown to further improve super-resolution performance. Extensive experiments demonstrate that SuperMeshNet requires 90% less HR data to achieve even lower root mean square error (RMSE) than that of the fully supervised benchmark without the inductive biases. The source code and datasets are available at https://github.com/jykim-git/SuperMeshNet.git.