ICML 2026 论文列表

Reliable long-horizon precipitation nowcasting requires preserving fine-scale echo structures while maintaining coherent transport. Although Rectified Flow (RF) can generate detail-preserving future sequences, numerical ODE integration compounds velocity estimation errors and induces progressive off-manifold drift, causing morphological distortions at extended lead times. We propose Physically-guided Data-space Rectified Flow (PDRF), which re-parameterizes the generative ODE in data space: the network predicts the clean future sequence, analytically inducing a coupled vector field with an implicit restoring effect that suppresses drift. We also introduce a soft Semi-Lagrangian teacher based on an advection prior to regularize large-scale transport, while allowing local growth/decay/deformation to be learned from data. Experiments on four public benchmarks demonstrate consistent improvements in event-based skill and better preservation of intense-echo morphology over long horizons.

Spiking Neural Networks (SNNs) have garnered attention for their biological plausibility, energy efficiency, and temporal modeling capability. Due to the non-differentiability of spike generation, a widely used training method for SNNs is backpropagation through time with surrogate gradients, achieving competitive performance with few timesteps. Intuitively, scaling timesteps should improve performance by enriching temporal dynamics. However, we observe timestep scaling paradox (TSP), a counter-intuitive accuracy degradation when scaling timesteps. We investigate TSP and link it to long-term temporal gradient vanishing and weakened cross-timestep dependencies. To address this, we propose the Timestep-Scalable (TS) neuron model. It introduces long-term memory reconsolidation to enhance cross-timestep information flow and enable effective learning with more timesteps. In parallel, a temporal forgetting mechanism periodically truncates the accumulation path, suppressing excessive temporal buildup and improving training stability. Supported by theoretical analysis and extensive experiments, TS consistently improves performance when scaling timesteps. In addition, it attains state-of-the-art results on time-series and event-based tasks, while remaining strong on static image classification and object detection.

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends similar to large language models. However, the lack of scalable and efficient distributed training systems for conservative MLIPs makes them difficult to scale. This is because conservative MLIPs inherently follow a double-backward execution pattern, which involves computing gradients during the forward pass. This pattern creates a mismatch with existing distributed training systems, especially for pipeline parallelism. Therefore, we present JanusPipe, an efficient 3D-parallel (PP/DP/GP) training system tailored for conservative MLIPs. It integrates SymFold to enable memory-efficient pipeline parallelism for conservative MLIPs, and WaveK to reduce pipeline bubbles by balancing the four-phase compute time. Experimental results on 32 GPUs show that JanusPipe improves throughput by $1.51\times$ and $1.45\times$ on average over 1F1B and Hanayo, respectively.

High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior across diverse chemical environments. However, recent advancements have been dominated by deep learning architectures that often sacrifice physical interpretability for predictive power. We challenge this trend by showing that state-of-the-art performance does not require such non-transparent architectures. To address this, we introduce DISSOLVR, a transparent framework for molecular solubility prediction. In addition, we perform a comprehensive literature review and a benchmarking study against various methods. We show that Dissolvr approaches the aleatoric limit of experimental uncertainty and achieves OOD generalization through structural invariance derived by mapping molecules to physically-grounded descriptors. Then, we present an LLM-assisted post-hoc explanation pipeline that bridges the gap between symbolic model artifacts and chemically grounded narratives. Finally, a comparative benchmark of a survey involving 22 expert chemists reveals that expert evaluators provide deep insights.

Computational protein design holds immense promise across diverse domains, but existing approaches face significant challenges: traditional physics-based methods require substantial domain expertise, while emerging deep learning methods often rely on restricted functional ontologies, struggle to bridge the semantic gap between text and protein sequences, or lack closed-loop optimization mechanisms. In this paper, we present PDAgent, an LLM-driven autonomous agent framework that enables *in silico* protein design through template-based directed mutation. Our framework accepts natural language specifications of desired protein properties and employs a ReAct-style reasoning loop comprising five phases: THINK, PLAN, ACT, OBSERVE, and REFLECT. PDAgent integrates template retrieval, conservation-aware mutation strategies, and domain-specific computational tools for property optimization across seven biophysical dimensions. Experiments on 100 diverse protein design tasks demonstrate that PDAgent achieves a 91.86% average constraint satisfaction rate with high structural quality (mean pLDDT 87.69), substantially outperforming both direct LLM generation and specialized deep learning methods. We provide the source code at https://github.com/Gift-OYS/PDAgent.

We introduce \textsc{Mosaic}, a probabilistic weather forecasting model that addresses two sources of spectral degradation in ML-based weather prediction: training to predict the ensemble mean deterministically and compressive encoding creating an information bottleneck. \textsc{Mosaic} combines learned functional perturbations for ensemble forecasting with block-sparse attention, a hardware-aligned formulation that shares keys and values across spatially adjacent queries, enabling each block to dynamically attend to the most relevant regions. By capturing arbitrarily long-range dependencies at linear cost, \textsc{Mosaic} processes high-resolution weather data without compression. On IFS HRES data, \textsc{Mosaic} at 1.5° resolution matches or outperforms models trained on 0.25° data, with individual ensemble members exhibiting near-perfect spectral alignment across all resolved frequencies.

ML attacks on Learning with Errors (LWE) with binary or small secrets only succeed on LWE settings with very simple secrets. For example, they can recover secrets with up to three non-zero bits when models are trained on not-reduced LWE data, and three non-zero bits in the ''cruel region'' [9] when BKZ pre-processing is applied. We show that larger training sets and the use of repeated examples in the training data allow the recovery of denser secrets. We empirically observe a power-law relationship between model based attempts to recover the secrets, dataset size and repeated examples. We introduce a stepwise regression technique to recover the ``cool bits'' of the secret. Overall, these techniques allow for the recovery of denser binary secrets: up to Hamming weight $70$ (and $8$ cruel bits) for dimension $256$ $\log_2 q=20$ and $75$ (and $7$ cruel bits) for dimension $512$ $\log_2 q=41$ (vs $33$ and $63$ Hamming weight and $3$ cruel bits in previous works). We also demonstrate our methods' effectiveness on denser ternary secrets, showing a substantial improvement over prior work.

High-fidelity EEG generation is critical for alleviating data scarcity and addressing privacy constraints in large-scale neural modeling. Despite recent progress, most existing approaches formulate EEG generation via discrete denoising objectives, which inadequately reflect the inherently continuous temporal dynamics and spectral structure of neural activity. As a result, these methods often struggle to preserve long-range temporal dependencies and exhibit mismatches in the spectral and temporal structure of the generated signals. In this work, we argue that effective EEG generation requires models that operate directly on the continuous evolution of neural signals. We introduce Just EEG Transformer (JET), a generative framework based on conditional flow matching that models EEG as raw sequences evolving along continuous trajectories. By learning a smooth vector field that transports noise to the EEG data distribution, JET captures temporal continuity and transient dynamics without relying on discretized denoising schemes or domain-specific representations. To ensure that the learned dynamics remain consistent with key properties of EEG signals, we introduce principled constraints that preserve spectral structure, temporal stationarity, and signal-level statistics. Across three large-scale benchmarks, JET consistently achieves state-of-the-art performance, reducing TS-FID by over 40\% compared to strong baselines. Extensive analyses show that JET captures key structural properties of neural dynamics, providing a scalable and principled approach to EEG generation.

Accurate prediction of nuclear magnetic resonance (NMR) chemical shifts is fundamental to spectral analysis and molecular structure elucidation, yet existing machine learning methods rely on limited, labor-intensive atom-assigned datasets. We propose a semi-supervised framework that learns NMR chemical shifts from millions of literature-extracted spectra without explicit atom-level assignments, integrating a small amount of labeled data with large-scale unassigned spectra. We formulate chemical shift prediction from literature spectra as a permutation-invariant set supervision problem, and show that under commonly satisfied conditions on the loss function, optimal bipartite matching reduces to a sorting-based loss, enabling stable large-scale semi-supervised training beyond traditional curated datasets. Our models achieve substantially improved accuracy and robustness over state-of-the-art methods and exhibit stronger generalization on significantly larger and more diverse molecular datasets. Moreover, by incorporating solvent information at scale, our approach captures systematic solvent effects across common NMR solvents for the first time. Overall, our results demonstrate that large-scale unlabeled spectra mined from the literature can serve as a practical and effective data source for training NMR shift models, suggesting a broader role of literature-derived, weakly structured data in data-centric AI for science.

Regression is a cornerstone of statistics and machine learning, with applications spanning science, engineering, and economics. While quantum algorithms for regression have attracted considerable attention, most existing work has focused on linear regression, leaving many more complex yet practically important variants unexplored. In this work, we present a unified quantum framework for accelerating a broad class of regression tasks---including linear and multiple regression, Lasso, Ridge, Huber, $\ell_p$-, and $\delta_p$-type regressions---achieving up to a quadratic improvement in the number of samples $m$ over the best classical algorithms. This speedup is achieved by a non-trivial quantization of the recent classical breakthrough of Jambulapati et al. (2024), where we construct a full quantum pipeline that strategically employs quantum leverage score approximation to initialize and refine Multiscale Leverage Score Overestimates, enabling efficient importance sampling via the preparation of multiple state copies. For problems of dimension $n$, sparsity $r < n$, and error parameter $\epsilon$, our algorithm solves the problem in $\widetilde{O}(r\sqrt{mn}/\epsilon + \mathrm{poly}(n,1/\epsilon))$ quantum time, demonstrating both the applicability and the efficiency of quantum computing in accelerating regression tasks.

Poisson-distributed latent variable models are widely used in computational neuroscience, but differentiating through discrete stochastic samples remains challenging. Two approaches address this: *Exponential Arrival Time* (EAT) simulation and *Gumbel-SoftMax* (GSM) relaxation. We provide the first systematic comparison of these methods, along with practical guidance for practitioners. Our main technical contribution is a modification to the EAT method that theoretically guarantees an unbiased first moment (exactly matching the firing rate), and reduces second-moment bias. We evaluate these methods on their distributional fidelity, gradient quality, and performance on two tasks: (1) variational autoencoders with Poisson latents, and (2) partially observable generalized linear models, where latent neural connectivity must be inferred from observed spike trains. Across all metrics, our modified EAT method exhibits better overall performance (often comparable to exact gradients), and substantially higher robustness to hyperparameter choices. These results extend to over-dispersed Negative Binomial latents, where modified EAT again performs best. However, only GSM generalizes to arbitrary non-Poisson distributions, including the under-dispersed regime. Together, our results clarify the trade-offs between these methods and offer concrete recommendations for practitioners working with Poisson latent variable models.

Hazard and survival functions are natural, interpretable targets in time-to-event prediction tasks such as patient survival and disease progression modeling, but their inherent non-additivity fundamentally limits standard additive explanation methods. We introduce Survival Functional Decomposition (SurvFD), a principled approach for analyzing feature interactions in machine learning survival models. By decomposing higher-order effects into time-dependent and time-independent components, SurvFD offers a previously unrecognized perspective on survival explanations, explicitly characterizing when and why additive explanations fail. Building on this theoretical decomposition, we propose SurvSHAP-IQ, which extends Shapley interactions to time-indexed functions, providing a practical estimator for higher-order, time-dependent interactions. We validate the framework on simulated data and demonstrate its utility through cancer survival applications, including multi-modal breast cancer prognosis combining histopathology with clinical features. Together, SurvFD and SurvSHAP-IQ establish an interaction- and time-aware interpretability approach for survival modeling, with broad applicability across medicine, healthcare and other time-to-event prediction tasks.

Recent work suggests that large-scale, multi-animal modeling can significantly improve neural recording analysis. However, for functional calcium traces, existing approaches remain task-specific, limiting transfer across common neuroscience objectives. To address this challenge, we propose \textbf{CalM}, a self-supervised neural foundation model trained solely on neuronal calcium traces and adaptable to multiple downstream tasks, including forecasting and decoding. Our key contribution is a pretraining framework, composed of a high-performance tokenizer mapping single-neuron traces into a shared discrete vocabulary, and a dual-axis autoregressive transformer modeling dependencies along both the neural and the temporal axis. We evaluate CalM on a large-scale, multi-animal, multi-session dataset. On the neural population dynamics forecasting task, CalM outperforms strong specialized baselines after pretraining. With a task-specific head, CalM further adapts to the behavior decoding task and achieves superior results compared with supervised decoding models. Moreover, linear analyses of CalM representations reveal interpretable functional structures beyond predictive accuracy. Taken together, we propose a novel and effective self-supervised pretraining paradigm for foundation models based on calcium traces, paving the way for scalable pretraining and broad applications in functional neural analysis.

Credit assignment, the process of determining how changes in individual neurons and synapses influence a network’s output, is central to learning in brains and machines. Noise correlation-based methods, which estimate gradients by correlating perturbations of activity with changes in output, provide a biologically plausible solution to credit assignment but scales poorly as accurately estimating the Jacobian requires that the number of perturbations scale with network size. Moreover, isotropic noise conflicts with neurobiological observations that neural activity lies on a low-dimensional manifold. To address these drawbacks, we propose *neural manifold noise correlation* (NMNC), which performs credit assignment using perturbations restricted to the neural manifold. We show theoretically and empirically that the Jacobian row space aligns with the neural manifold in trained networks, and that manifold dimensionality scales slowly with network size. NMNC substantially improves performance and sample efficiency over vanilla noise correlation in convolutional networks trained on CIFAR-10, ImageNet-scale models, and recurrent networks. NMNC also yields representations more similar to the primate visual system than vanilla noise correlation. These findings offer a mechanistic hypothesis for how biological circuits could support credit assignment, and suggest that biologically inspired constraints may enable, rather than limit, effective learning at scale.

Leveraging event-driven computation mechanism, Spiking Neural Networks (SNNs) have emerged as a representative paradigm for energy-efficient edge intelligence. However, extending SNNs to modern deep language models still faces two fundamental challenges. First, dead neurons in deep SNNs lead to degraded gradients, limiting the training effectiveness of spiking language models. Second, removing Softmax for energy efficiency weakens token-wise competition, reducing the model’s ability to select salient tokens. To address these challenges, we propose Spiking Language Model (SpikingLM) to bridge the efficiency of SNNs and the capability of modern language models through two key innovations. First, we propose Distribution-aware Scaling method, which rescales linear outputs into an activation-friendly range to alleviate dead neurons and stabilize gradient propagation. Notably, its scaling parameters can be fused into the preceding linear layers, incurring no additional inference overhead. Second, we introduce Spike2Max to restore winner-takes-all mechanism via base-2 exponentiation and max-subtraction. Compared with Softmax, Spike2Max reduces energy consumption by over 95\% using hardware-efficient bit-shift operations. Experiments show that SpikingLM reduces energy consumption by 57.9\% and achieves state-of-the-art performance on GLUE, laying a promising foundation for energy-efficient language modeling. Code is available at~\url{https://github.com/hamings1/SpikingLM.git}.

Self-supervised fMRI foundation models have shown promising transfer performance, yet most rely on predefined region-level parcellations that discard fine-grained voxel information and introduce atlas-dependent biases. We propose Omni-fMRI, an atlas-free foundation model that operates directly on voxel-level signals. To enable scalable pretraining on 49,497 fMRI sessions across nine datasets, Omni-fMRI introduces a dynamic patching mechanism that substantially reduces computational cost while preserving informative spatial structure. To support reproducibility and fair comparison, we establish a comprehensive benchmark suite spanning 11 datasets and a diverse set of resting-state and task-based fMRI tasks. Experimental results demonstrate that Omni-fMRI consistently outperforms existing foundation models, providing a scalable and reproducible framework for atlas-free brain representation learning. Code is available.

Malware detection remains largely reactive: machine learning models trained on known samples degrade as threats evolve. Understanding evolutionary relationships among malware families can inform proactive defense, but traditional reverse engineering can take months to years to uncover such lineage relationships. We propose MalTree, a framework that applies bioinformatics-inspired phylogenetic techniques (UPGMA and Neighbor-Joining) at scale to model malware evolution automatically using structural, behavioral, and image-based features. We introduce temporal validation using VirusTotal timestamps to assess whether inferred trees reflect actual evolutionary order. MalTree achieves 87% temporal consistency, indicating that inferred evolutionary relationships closely align with real-world emergence timelines. Our analysis shows that some families mutate over 10 times faster than others, suggesting that detection strategies should be tailored to family-specific evolutionary tempos. Case studies, including the Mirai botnet, confirm that inferred relationships from our phylogenetic tree align with documented threat intelligence. Our framework provides a foundation for shifting malware analysis from sample-by-sample classification toward lineage-aware evolutionary modeling.

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical bottleneck in the field: while architectures have advanced significantly, the common underlying training paradigms remain bound to naive assumptions, such as node-wise supervision and explicit Euler time-stepping. These legacy choices ignore the stiff dynamics and local flux continuity inherent to numerous partial differential equations resolution methods, such as Finite Element, Difference, or Volume (FEM). In this work, we propose a unified framework to bridge the gap between geometric deep learning and rigorous numerical analysis. We introduce three key innovations: (1) Multi Node Prediction, a stencil-level objective that predicts field values for a node's full local topology, enforcing spatial derivative consistency; (2) Temporal Correction, replacing unstable explicit schemes with a predictor–corrector via temporal Cross-Attention; and (3) Geometric Inductive Biases, leveraging 3D Rotary Positional Embeddings (RoPE) to robustly capture rotational symmetries in unstructured meshes. We evaluate this framework across three architectures (MeshGraphNet, Transolver, and a Transformer) on diverse physics datasets. Our approach yields consistent improvements in accuracy and stability, particularly in long-horizon rollouts, while producing latent representations that generalize to unseen subtasks such as Wall Shear Stress or Pressure prediction. Code is available at \url{https://github.com/DonsetPG/graph-physics}.

Low-rank recurrent neural networks (lrRNNs) are a class of models that uncover low-dimensional latent dynamics underlying neural population activity. Although their functional connectivity is low-rank, it lacks independence interpretations, making it difficult to assign distinct computational roles to different latent dimensions. To address this, we propose the Factored Recurrent Neural Network (FacRNN), a generative lrRNN framework that assumes group-wise independence among latent dynamics while allowing flexible within-group entanglement. These independent latent groups allow latent dynamics to evolve separately, but are internally rich for complex computation. We reformulate the lrRNN under a variational autoencoder (VAE) framework, enabling us to introduce a partial correlation penalty that encourages independence between groups of latent dimensions. Experiments on synthetic, monkey M1, and mouse voltage imaging data show that FacRNN consistently improves the disentanglement and interpretability of learned neural latent trajectories in low-dimensional space and low-rank connectivity over baseline lrRNNs that do not encourage group-wise independence.