ICML 2026 论文列表

Training deep spiking neural networks (SNNs) remains challenging due to sharp loss landscapes and temporal inconsistency caused by surrogate gradients. To address these challenges, we propose a unified framework: adaptive and asymmetric surrogate gradients (A$^2$SG). The adaptive gradients adjust an effective window for spatio-temporal adaptation, reducing spatial gradient variation and maintaining directional consistency of gradients over time. The asymmetric gradients reflect neuronal dynamics by assigning larger gradients to neurons with higher membrane potentials, and we prove that they yield lower variation than symmetric surrogates. Our analysis further establishes a direct connection between local gradient variation and the curvature of the loss landscape, providing a principled explanation for how A$^2$SG promotes convergence to flatter minima and improves generalization. We conduct extensive experiments on diverse models, including CNN-based and Transformer-based SNNs, across various tasks such as image classification using both static and neuromorphic datasets, as well as segmentation. The results demonstrate that A$^2$SG consistently improves accuracy and energy efficiency, establishing it as a general and reliable solution for training deep SNNs.Our code is available at https://github.com/KIST-NCL/A2SG.git.

While AI-generated hallucinations pose considerable risks, the underlying cognitive mechanisms by which humans can successfully recognize or be misled by these hallucinations remain unclear. To address this problem, this paper explores humans' neural dynamics to characterize how the brain processes hallucinated content. We record EEG signals from 27 participants while they are performing a verification task to judge the correctness of image descriptions generated by a multi-modal large language model (MLLM). Based on an averaged event-related potential (ERP) study, we reveal that multiple cognitive processes, e.g., semantic integration, inferential processing, memory retrieval, and cognitive load, exhibit distinct patterns when humans process hallucinated versus non-hallucinated content. Notably, neural responses to hallucinations that were misjudged versus correctly judged by human participants showed significant differences. This indicates that misjudged AI-generated hallucinations failed to trigger the standard neurocognitive fact verification pathway. The detailed code can be accessed openly through https://github.com/Promise-Z5Q2SQ/EEG-Hallucination.

End-to-end prediction of high-order crystal tensor properties from atomic structures remains challenging: while spherical-harmonic equivariant models are expressive, their Clebsch-Gordan tensor products incur substantial compute and memory costs for higher-order targets. We propose the Cartesian Environment Interaction Tensor Network (CEITNet), an approach that constructs a multi-channel Cartesian local environment tensor for each atom and performs flexible many-body mixing via learnable channel-space interactions. By performing learning in channel space and using Cartesian tensor bases to assemble equivariant outputs, CEITNet enables efficient construction of high-order tensor. Across benchmark datasets for order-2 dielectric, order-3 piezoelectric, and order-4 elastic tensor prediction, CEITNet surpasses prior high-order prediction methods on key accuracy criteria while offering high computational efficiency.

Graph Neural Networks (GNNs) have revolutionized Neural Force Fields for atomistic simulations, achieving near-quantum accuracy at reduced cost, yet adapting these models to new chemical systems requires expensive retraining of foundation models. Inspired by model merging in vision and language processing, we introduce GFFMERGE, the first principled framework for closed-form model merging in GNNs. We exploit the linear structure of message-passing layers and formulate merging as a convex embedding-alignment problem with an analytical solution. Through the first systematic benchmarking of model merging for GNNs, we show that existing methods designed for vision and language catastrophically fail on force field regression, while GFFMERGE recovers performance approaching gold standard joint training. Across molecular (MD17, MD22), solid-state (LiPS20), and large-scale graph benchmarks, GFFMERGE and GNNMERGE (its generic GNN counterpart) achieve 5-27$\times$ speedups while enabling modular composition of specialized models. Remarkably, our closed-form solution alone outperforms all baseline methods before fine-tuning and provides superior initialization for faster, data-efficient convergence.

Deep learning surrogates for 3D Partial Differential Equations (PDEs) often fail to generalize across geometric transformations because they depend heavily on specific coordinate systems. While equivariant networks offer a solution, they typically rely on local operations in the spatial domain, making the global receptive field—essential for PDE dynamics—computationally expensive. Conversely, Fourier Neural Operators (FNOs) efficiently capture global interactions, yet establishing 3D equivariance within them remains impractical due to the prohibitive cost of spectral group convolutions. To bridge this gap, we introduce EqGINO, a geometrically robust framework that enforces isotropy in the spectral domain. By design, EqGINO guarantees exact equivariance to the discrete symmetries inherent to the discretized computational domain. Beyond this discrete guarantee, our structural prior enables effective generalization to arbitrary continuous orientations even with a limited number of SE(3)-transformed training samples. Consequently, our method robustly models coordinate-invariant physical laws on complex irregular 3D geometries. Our code is available at https://github.com/sung-won-kim/EqGINO

Machine learning–based surrogate models have emerged as more efficient alternatives to numerical solvers for physical simulations over complex geometries, such as car bodies. Many existing models incorporate the simulation mesh as an additional input, thereby reducing prediction errors. However, generating a simulation mesh for new geometries is computationally costly. In contrast, mesh-free methods, which do not rely on the simulation mesh, typically incur higher errors. Motivated by these considerations, we introduce SMART, a neural surrogate model that predicts physical quantities at arbitrary query locations using only a point-cloud representation of the geometry, without requiring access to the simulation mesh. The geometry and simulation parameters are encoded into a shared latent space that captures both structural and parametric characteristics of the physical field. A physics decoder then attends to the encoder's intermediate latent representations to map spatial queries to physical quantities. Through this cross-layer interaction, the model jointly updates latent geometric features and the evolving physical field. Extensive experiments show that SMART is competitive with and often outperforms existing methods that rely on the simulation mesh as input, demonstrating its capabilities for industry-level simulations.

Physics-informed neural networks (PINNs) solve time-dependent partial differential equations (PDEs) by learning a mesh-free, differentiable solution that can be evaluated anywhere in space and time. However, standard space-time PINNs take time as an input but reuse a single network with shared weights across all times, forcing the same features to represent markedly different dynamics. This coupling degrades accuracy and can destabilize training when enforcing PDE, boundary, and initial constraints jointly. We propose *Time-Induced Neural Networks (TINNs)*, a novel architecture that parameterizes the network weights as a learned function of time, allowing the effective spatial representation to evolve over time while maintaining shared structure. The resulting formulation naturally yields a nonlinear least-squares problem, which we optimize efficiently using a Levenberg-Marquardt method. Experiments on various time-dependent PDEs show up to $4\times$ improved relative $L^2$ error and $10\times$ faster convergence compared to PINNs and strong baselines. Code is available at https://github.com/CYDai-ml/TINN.

This work addresses the problem of learning the dynamics of high-dimensional probability densities over time using unlabeled samples, without assuming access to trajectory information. We introduce two-parameter flows that learn only sampling-time transports from a base distribution to each marginal and then extract a physics-time velocity by regressing on coupled synthetic trajectories. We prove that the resulting physics-time dynamics are unique and inherit regularity from the sampling-time transports. Because we can build on standard, well-developed conditional flow matching techniques for learning the base-to-marginal transports, our approach scales to high dimensions and avoids per-step optimal-transport couplings, while allowing admissible non-gradient dynamics that can naturally explain rotational or circulating physics phenomena.

While Physics-Informed Neural Networks (PINNs) offer a mesh-free approach to solving fluid-flow PDEs, standard point-wise residual minimization suffers from convergence pathologies in topologically complex domains like Triply Periodic Minimal Surfaces (TPMS). The locality bias of point-wise constraints fails to propagate global information through tortuous channels, causing unstable gradients and conservation violations. To address this, we propose the Multi-scale Weak-form PINN (MUSA-PINN), which reformulates Navier-Stokes equation constraints as integral conservation laws over hierarchical spherical control volumes. We enforce continuity and momentum conservation via flux-balance residuals on control surfaces. Our method utilizes a three-scale subdomain strategy-comprising large volumes for long-range coupling, skeleton-aware meso-scale volumes aligned with transport pathways, and small volumes for local refinement-alongside a two-stage training schedule prioritizing continuity. Experiments on steady incompressible flow in TPMS geometries show MUSA-PINN outperforms state-of-the-art baselines, reducing relative errors by up to 93\% and preserving mass conservation.

Surrogate models for topology optimization (TO) exhibit highly variable out-of-distribution (OOD) generalization under distribution shifts such as changing loads or boundary conditions, yet the source of this variability remains unclear. We hypothesize that OOD performance is governed by how much information the conditioning signal preserves about the adjoint sensitivity (reduced gradient) that drives classical TO. Modeling the TO pipeline as a causal Markov chain, the Data Processing Inequality establishes that, under this abstraction, the sensitivity field is an information-theoretically optimal conditioning signal for topology prediction. However, computing exact adjoint sensitivities can be expensive or unavailable in practice; we observe that certain physical fields can approximate sensitivities through monotone transformations. To formalize this, we introduce \textbf{pseudo-sensitivities} to characterize which fields enable generalization versus those that are information-poor. We then show that a sensitivity-conditioned Bernoulli flow-matching generator empirically confirms these predictions: conditioning on sensitivities yields state-of-the-art OOD performance, while increasingly distant physical fields degrade toward raw parameter conditioning. Results hold across structural TO benchmarks under load shifts and our new CFD-TO dataset under boundary-condition shifts such as multi-outlet configurations. Code and datasets are available at https://github.com/tum-pbs/topotransformer.

Autoregressive learning of time-stepping operators provides an effective approach to data-driven partial differential equation (PDE) simulation, yet for conservation laws, they face a fundamental challenge: learned updates may violate global conservation over long rollouts. For the important subclass of mass-conservation-type equations, the problem is compounded by inherent physical bounds (e.g., nonnegativity or concentrations in [0,1]) whose violation further destabilizes predictions. We introduce FluxNet, which learns cumulative transport amounts representing the total conserved quantity redistributed between each cell and a configurable neighborhood over the full surrogate interval. A conservative update guarantees exact discrete conservation by construction; modular capacity-constrained transport heads (L, U, and D) enforce lower bounds, upper bounds, or near-zero dual-bound violations through architectural design. Unlike flux-rate surrogates that require temporal integration and thus inherit CFL constraints, FluxNet involves no such integration; configurable transport neighborhoods enable large-timestep prediction at full spatial resolution. Ghost cells extend the framework to non-periodic boundaries. Experiments on four benchmarks (1D convection--diffusion, 2D shallow water, 1D traffic flow, 2D Cahn--Hilliard) demonstrate exact conservation, structural bound preservation, architecture modularity, and superior stability over flux-rate surrogates at large temporal strides. The code is publicly available at: https://github.com/Lan-zs/FluxNet.

Automated laboratories hold the promise of accelerating scientific discovery, yet their deployment is bottlenecked by the difficulty of designing safe and executable environments. While simulator-based design offers scalability, existing 3D scene generation methods are primarily tailored for household settings, optimizing for visual plausibility while neglecting the protocol grounding and layout-level safety constraints essential for scientific experimentation. We present LabBuilder, an end-to-end system that generates and verifies 3D laboratory layouts from concise textual specifications. It operates through three tightly coupled components: LabForge first curates a meta-dataset of annotated assets and chemical knowledge, translating natural language specifications into structured protocols; building on these protocols, LabGen synthesizes laboratory layouts via an iterative, constraint-aware optimization strategy; finally, LabTouchstone evaluates the resulting layouts as a unified benchmark. Extensive experiments demonstrate that LabBuilder significantly outperforms existing state-of-the-art methods, producing laboratory environments that are realistic and valid under modeled geometric, chemical-safety, and navigation constraints.

DNA language models are increasingly used to represent genomic sequence, yet their effectiveness depends critically on how raw nucleotides are converted into model inputs. Unlike natural language, DNA offers no canonical boundaries, making fixed tokenizations a brittle design choice under shifts, indels, and local repeats. We introduce DNAChunker, a masked DNA language model that incorporates a learnable adaptive segmentation module to produce context-dependent, variable-length units. Building on a dynamic segmentation procedure, DNAChunker learns to allocate finer granularity to functionally enriched regions while compressing repetitive or redundant sequence. We pretrain DNAChunker on the human reference genome and evaluate it across five benchmarks, where it consistently improves over strong fixed-tokenization baselines. Further analyses and ablations indicate that unlike fixed tokenizations, segmentation is learned in a biologically-informed, mutation-resilient manner.

Computational identification of lipid-binding proteins is critical for both fundamental research and therapeutic development. Existing models are typically trained in a fully supervised manner, treating unlabeled samples as negatives. However, missing evidence does not imply non-binding, leading to systematic false negatives. Pocket-level lipid-binding prediction also remains underexplored compared to residue- or sequence-level approaches. To bridge these gaps, we present **LipoPU**, a pocket-centric predictor that formulates lipid-binding learning under a ranking-based positive-unlabeled objective, and supports both binary lipid-binding detection and multi-label lipid category prediction. LipoPU learns an attention-based pocket representation that is robust to ambiguous pocket definitions while providing residue-level interpretability. Experiments show consistent gains over supervised baselines and prior pocket-level work, and a structural case study recovers a literature-supported allosteric lipid-binding pocket while highlighting biologically informative residues.

With the widespread deployment of large language models (LLMs), aligning model outputs with pluralistic human values has become an important research problem. Recent approaches that train task-specific experts and merge them through parameter aggregation have shown promise for pluralistic alignment. However, these methods often overlook the intrinsic complexity of real-world value data, where multiple correlated value dimensions coexist, resulting in highly similar and entangled expert representations. Consequently, modifying the contribution of one value expert may unintentionally influence other values, limiting fine-grained controllability. To address this issue, we propose DisAlign, a model-merging framework that explicitly decomposes value representations into consensus and value-specific components using an information-geometric perspective. DisAlign first extracts a consensus anchor and subspace to capture shared structure across values, and then applies spectral decomposition to the residual representations to construct disentangled value subspaces. This design enables more precise and independent modulation of multiple values. Experiments on three datasets covering different value frameworks demonstrate that DisAlign consistently improves value disentanglement and achieves more accurate pluralistic value control compared to existing baselines. Our code is available at \url{https://anonymous.4open.science/r/DisAlign-7F35}

Sampling from distributions with bounded supports is a fundamental challenge in constrained statistical inference. Reflective Hamiltonian Monte Carlo (ReHMC) provides a useful sampling approach for this setting. However, it relies on convexity assumptions on the support and lacks non-asymptotic theoretical guarantees such as mixing-time bounds. To bridge this gap, we propose a convex-container plus thinning framework that is applicable to arbitrary target densities with bounded support. We establish the first non-asymptotic total-variation mixing-time bounds for ReHMC, achieving a polynomial dimension dependence of $O(d^2)$ for $L$-smooth targets, though with exponential dependence on smoothness parameters. Under an additional $m$-strong convexity assumption, we derive a sharper bound that eliminates this exponential dependence. We further apply this approach to sampling on the Stiefel manifold via a well-conditioned polar reparameterization and demonstrate improved numerical stability and sampling efficiency in simulation studies.

Recent advances have demonstrated that coded aperture snapshot spectral imaging (CASSI) systems show great potential for capturing 3D hyperspectral images (HSIs) from a single 2D measurement. Despite the inherent spectral continuity of scenes captured by CASSI, most existing reconstruction methods are restricted to fixed, discrete spectral outputs, thereby precluding continuous spectral reconstruction or spectral super-resolution. To address this challenge, we propose Phy-CoSF, which synergizes deep unfolding networks with implicit neural representations, establishing a new paradigm for continuous spectral reconstruction and super-resolution in CASSI. Specifically, we propose a two-phase architecture that bridges discrete-wavelength training with continuous spectral rendering, enabling the synthesis of high-fidelity HSIs at arbitrary target wavelengths. At the core of our framework lies the continuous spectral fields (CoSF) module, embedded within each unfolding stage as a dynamic prior, which comprises a triple-branch cross-domain feature mixer for comprehensive spatial–frequency–channel feature fusion, alongside a spectral synthesis head that generates spectral intensities by querying continuous wavelength coordinates. Extensive experimental results demonstrate that Phy-CoSF not only achieves continuous modeling at arbitrary spectral resolutions but also outperforms many state-of-the-art methods in both reconstruction fidelity and spectral detail preservation.

We present protein autoregressive modeling (PAR), the first multi-scale autoregressive framework for protein backbone generation via coarse-to-fine next-scale prediction. Using the hierarchical nature of proteins, PAR generates structures that mimic sculpting a statue, forming a coarse topology and refining structural details over scales. To achieve this, PAR consists of three key components: (i) multi-scale downsampling operations that represent protein structures across multiple scales during training; (ii) an autoregressive transformer that encodes multi-scale information and produces conditional embeddings to guide structure generation; (iii) a flow-based backbone decoder that generates backbone atoms conditioned on these embeddings. Moreover, autoregressive models suffer from exposure bias, caused by the training and the generation procedure mismatch, and substantially degrades structure generation quality. We effectively alleviate this issue by adopting noisy context learning and scheduled sampling, enabling robust backbone generation. Notably, PAR exhibits strong zero-shot generalization, supporting flexible human-prompted conditional generation and motif scaffolding without requiring fine-tuning. On the unconditional generation benchmark, PAR effectively learns protein distributions and produces backbones of high design quality, and exhibits favorable scaling behavior. Together, these properties establish PAR as a promising framework for protein structure generation.

Discovering governing differential equations from observational data is a fundamental challenge in scientific machine learning. Existing symbolic regression approaches rely primarily on quantitative metrics; however, real-world differential equation modeling also requires incorporating domain knowledge to ensure physical plausibility. To address this gap, we propose DoLQ, a method for discovering ordinary differential equations with LLM-based qualitative and quantitative evaluation. DoLQ employs a multi-agent architecture: a Sampler Agent proposes dynamic system candidates, a Parameter Optimizer refines equations for accuracy, and a Scientist Agent leverages an LLM to conduct both qualitative and quantitative evaluations and synthesize their results to iteratively guide the search. Experiments on multi-dimensional ordinary differential equation benchmarks demonstrate that DoLQ achieves superior performance compared to existing methods, not only attaining higher success rates but also more accurately recovering the correct symbolic terms of ground truth equations. Our code is available at https://github.com/Bon99yun/DoLQ.