ICLR 2026 论文列表

Spiking neural networks (SNNs) have garnered significant attention as a central paradigm in neuromorphic computing, owing to their energy efficiency and biological plausibility. However, training deep SNNs has critically depended on explicit normalization schemes, leading to a trade-off between performance and biological realism. To resolve this conflict, we propose a normalization-free learning framework that incorporates lateral inhibition inspired by cortical circuits. Our framework replaces the traditional feedforward SNN layer with a circuit of distinct excitatory (E) and inhibitory (I) neurons that captures the features of the canonical architecture of cortical E-I circuits. The circuit dynamically regulates neuronal activity through subtractive and divisive inhibition, which respectively control the activity and the gain of excitatory neurons. To enable and stabilize end-to-end training of the biologically constrained SNN, we propose two key techniques: E-I Init and E-I Prop. E-I Init is a dynamic parameter initialization scheme that balances excitatory and inhibitory inputs while performing gain control. E-I Prop decouples the backpropagation of the E-I circuits from the forward pass and regulates gradient flow. Experiments across multiple datasets and network architectures demonstrate that our framework enables stable training of deep normalization-free SNNs with biological realism and achieves competitive performance without resorting to explicit normalization schemes. Therefore, our work not only provides a solution to training deep SNNs but also serves as a computational platform for further exploring the functions of E-I interactions in large-scale cortical computation.

Accuracy-cost trade-offs are a fundamental aspect of scientific computing. Classical numerical methods inherently offer such a trade-off: increasing resolution, order, or precision typically yields more accurate solutions at higher computational cost. We introduce \textbf{Recurrent-Depth Simulator} (\textbf{RecurrSim}) an architecture-agnostic framework that enables explicit test-time control over accuracy-cost trade-offs in neural simulators without requiring retraining or architectural redesign. By setting the number of recurrent iterations $K$, users can generate fast, less-accurate simulations for exploratory runs or real-time control loops, or increase $K$ for more-accurate simulations in critical applications or offline studies. We demonstrate RecurrSim's effectiveness across fluid dynamics benchmarks (Burgers, Korteweg-De Vries, Kuramoto-Sivashinsky), achieving physically faithful simulations over long horizons even in low-compute settings. On high-dimensional 3D compressible Navier-Stokes simulations with 262k points, a 0.8B parameter RecurrFNO outperforms 1.6B parameter baselines while using 13.5\% less training memory. RecurrSim consistently delivers superior accuracy-cost trade-offs compared to alternative adaptive-compute models, including Deep Equilibrium and diffusion-based approaches. We further validate broad architectural compatibility: RecurrViT reduces error accumulation by 90\% compared to standard Vision Transformers on Active Matter, while RecurrUPT matches UPT performance on ShapeNet-Car using 44\% fewer parameters.

State-of-the-art machine learning models often incorporate prior knowledge or structural information about the task or data distribution. In some tasks, such knowledge may arise from first principles or emerge as simplified, learned functions that distill essential aspects of the data distribution. Model augmentation has emerged as a strategy to leverage this structured knowledge by coupling it with an auxiliary model to improve predictive performance, while preserving the interpretability offered by the simpler component. In this work, we present a new augmentation framework called the Tutor-Pupil scheme, which is designed to enhance both performance and interpretability. The Pupil is a fixed model, structurally designed for the core task, while the Tutor is a more flexible model trained to apply minimal input-level corrections to improve the Pupil’s performance on the modified input. This strict separation of roles enables the Tutor not only to compensate for the Pupil’s limitations but also to act as a diagnostic instrument. By examining the Tutor’s targeted interventions, we can identify failure modes, detect regions where the Pupil struggles to generalize, and uncover residual patterns or higher-order structures in the data not captured by the original model.

Real-time voice conversion and speaker anonymization require causal, low-latency synthesis without sacrificing intelligibility or naturalness. Current systems have a core representational mismatch: content is time-varying, while speaker identity is injected as a static global embedding. We introduce a streamable speech synthesizer that aligns the temporal granularity of identity and content via a content-synchronous, time-varying timbre (TVT) representation. A Global Timbre Memory expands a global timbre instance into multiple compact facets; frame-level content attends to this memory, a gate regulates variation, and spherical interpolation preserves identity geometry while enabling smooth local changes. In addition, a factorized vector-quantized bottleneck regularizes content to reduce residual speaker leakage. The resulting system is streamable end-to-end, with <80 ms GPU latency. Experiments show improvements in naturalness, speaker transfer, and anonymization compared to SOTA streaming baselines, establishing TVT as a scalable approach for privacy-preserving and expressive speech synthesis under strict latency budgets.

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for Materials design (**LLEMA**), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success and failure memories to guide subsequent generations. Evaluated on **14 realistic tasks** spanning electronics, energy, coatings, optics, and aerospace, AlgName discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit rates and stronger Pareto fronts than generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, AlgName provides a principled approach to accelerating practical materials discovery. Project website: https://scientific-discovery.github.io/llema-project/

Geometric graph neural networks (Geo-GNNs) have revolutionized molecular dynamics (MD) simulations by providing accurate and fast energy and force predictions. However, minor prediction errors could still destabilize MD trajectories in real MD simulations due to the limited coverage of molecular conformations in training datasets. Existing methods that focus on in-distribution predictions often fail to address extrapolation to unseen conformations, undermining the simulation stability. To tackle this, we propose Geometric Graph Neural Diffusion (GGND), a novel framework that can capture geometrically invariant topological features, thereby alleviating error accumulation and ensuring stable MD simulations. The core of our framework is that it iteratively refines atomic representations, enabling instantaneous information flow between arbitrary atomic pairs while maintaining equivariance. Our proposed GGND is a plug-and-play module that can seamlessly integrate with existing local equivariant message-passing frameworks, enhancing their predictive performance and simulation stability. We conducted sets of experiments on the 3BPA and SAMD23 benchmark datasets, which encompass diverse molecular conformations across varied temperatures. We also ran real MD simulations to evaluate the stability. GGND outperforms baseline models in both accuracy and stability under significant topological shifts, advancing stable molecular modeling for real-world applications.

The Koopman operator provides a powerful framework for modeling dynamical systems and has attracted growing interest from the machine learning community. However, its infinite-dimensional nature makes identifying suitable finite-dimensional subspaces challenging, especially for deep architectures. We argue that these difficulties come from suboptimal representation learning, where latent variables fail to balance expressivity and simplicity. This tension is closely related to the information bottleneck (IB) dilemma: constructing compressed representations that are both compact and predictive. Rethinking Koopman learning through this lens, we demonstrate that latent mutual information promotes simplicity, yet an overemphasis on simplicity may cause latent space to collapse onto a few dominant modes. In contrast, expressiveness is sustained by the von Neumann entropy, which prevents such collapse and encourages mode diversity. This insight leads us to propose an information-theoretic Lagrangian formulation that explicitly balances this tradeoff. Furthermore, we propose a new algorithm based on the Lagrangian formulation that encourages both simplicity and expressiveness, leading to a stable and interpretable Koopman representation. Beyond quantitative evaluations, we further visualize the learned manifolds under our representations, observing empirical results consistent with our theoretical predictions. Finally, we validate our approach across a diverse range of dynamical systems, demonstrating improved performance over existing Koopman learning methods.

This work investigates descriptive captions as an additional source of supervision for biological multimodal foundation models. Images and captions can be viewed as complementary samples from the latent morphospace of a species, each capturing certain biological traits. Incorporating captions during training encourages alignment with this shared latent structure, emphasizing potentially diagnostic characters while suppressing spurious correlations. The main challenge, however, lies in obtaining faithful, instance-specific captions at scale. This requirement has limited the utilization of natural language supervision in organismal biology compared with many other scientific domains. We complement this gap by generating synthetic captions with multimodal large language models (MLLMs), guided by Wikipedia-derived visual information and taxon-tailored format examples. These domain-specific contexts help reduce hallucination and yield accurate, instance-based descriptive captions. Using these captions, we train BioCAP (i.e., BioCLIP with Captions), a biological foundation model that captures rich semantics and achieves strong performance in species classification and text-image retrieval. These results demonstrate the value of descriptive captions beyond labels in bridging biological images with multimodal foundation models

Molecule representation learning is crucial for understanding and predicting molecular properties. However, conventional atom-centric models, which treat chemical bonds merely as pairwise interactions, often overlook complex bond-level phenomena like resonance and stereoselectivity. This oversight limits their predictive accuracy for nuanced chemical behaviors. To address this limitation, we introduce \textbf{DeMol}, a dual-graph framework whose architecture is motivated by a rigorous information-theoretic analysis demonstrating the information gain from a bond-centric perspective. DeMol explicitly models molecules through parallel atom-centric and bond-centric channels. These are synergistically fused by multi-scale Double-Helix Blocks designed to learn intricate atom-atom, atom-bond, and bond-bond interactions. The framework's geometric consistency is further enhanced by a regularization term based on covalent radii to enforce chemically plausible structures. Comprehensive evaluations on diverse benchmarks, including PCQM4Mv2, OC20 IS2RE, QM9, and MoleculeNet, show that DeMol establishes a new state-of-the-art, outperforming existing methods. These results confirm the superiority of explicitly modelling bond information and interactions, paving the way for more robust and accurate molecular machine learning.

CD8+ “killer” T cells and CD4+ “helper” T cells play a central role in the adaptive immune system by recognizing antigens presented by Major Histocompatibility Complex (pMHC) molecules via T Cell Receptors (TCRs). Modeling binding between T cells and the pMHC complex is fundamental to understanding basic mechanisms of human immune response as well as in developing therapies. While transformer-based models such as TULIP have achieved impressive performance in this domain, their black-box nature precludes interpretability and thus limits a deeper mechanistic understanding of T cell response. Most existing post-hoc explainable AI (xAI) methods are confined to encoder-only, co-attention, or model-specific architectures and cannot handle encoder-decoder transformers used in TCR-pMHC modeling. To address this gap, we propose Quantifying Cross-Attention Interaction (QCAI), a new post-hoc method designed to interpret the cross-attention mechanisms in transformer decoders. Quantitative evaluation is a challenge for XAI methods; we have compiled TCR-XAI, a benchmark consisting of 274 experimentally determined TCR-pMHC structures to serve as ground truth for binding. Using these structures we compute physical distances between relevant amino acid residues in the TCR-pMHC interaction region and evaluate how well our method and others estimate the importance of residues in this region across the dataset. We show that QCAI achieves state-of-the-art performance on both interpretability and prediction accuracy under the TCR-XAI benchmark.

Vision-Language-Action (VLA) models have attracted increasing attention for their strong control capabilities. However, their high computational cost and low execution frequency hinder their suitability for real-time tasks such as robotic manipulation and autonomous navigation. Existing VLA acceleration methods primarily focus on structural optimization, overlooking the fact that these models operate in sequential decision-making environments. As a result, temporal redundancy in sequential action generation and spatial redundancy in visual input remain unaddressed. To this end, we propose SP-VLA, a unified framework that accelerates VLA models by jointly scheduling models and pruning tokens. Specifically, we design an action-aware model scheduling mechanism that reduces temporal redundancy by dynamically switching between VLA model and a lightweight generator. Inspired by the human motion pattern of focusing on key decision points while relying on intuition for other actions, we categorize VLA actions into deliberative and intuitive, assigning the former to the VLA model and the latter to the lightweight generator, enabling frequency-adaptive execution through collaborative model scheduling. To address spatial redundancy, we further develop a spatio-semantic dual-aware token pruning method. Tokens are classified into spatial and semantic types and pruned based on their dual-aware importance to accelerate VLA inference. These two mechanisms work jointly to guide the VLA in focusing on critical actions and salient visual information, achieving effective acceleration while maintaining high accuracy. Extensive experiments show that our method achieves 1.5$\times$ lossless acceleration in LIBERO and 2.4$\times$ in SimplerEnv, with up to 6\% average performance gain. Inference frequency and latency improve by 2.2$\times$ in SimplerEnv and 1.4$\times$ in LIBERO.

We propose GMsFEM-NO, a novel hybrid framework that combines the robustness of the Generalized Multiscale Finite Element Method (GMsFEM) with the computational speed of neural operators (NOs) to create an efficient method for solving heterogeneous partial differential equations (PDEs). GMsFEM builds localized spectral basis functions on coarse grids, allowing it to capture important multiscale features and solve PDEs accurately with less computational effort. However, computing these basis functions is costly. While NOs offer a fast alternative by learning the solution operator directly from data, they can lack robustness. Our approach trains a NO to instantly predict the GMsFEM basis by using a novel subspace-informed loss that learns the entire relevant subspace, not just individual functions. This strategy significantly accelerates the costly offline stage of GMsFEM while retaining its foundation in rigorous numerical analysis, resulting in a solution that is both fast and reliable. On standard multiscale benchmarks—including a linear elliptic diffusion problem and the nonlinear, steady-state Richards equation—our GMsFEM-NO method achieves a reduction in solution error compared to standalone NOs and other hybrid methods. The framework demonstrates effective performance for both 2D and 3D problems. A key advantage is its discretization flexibility: the NO can be trained on a small computational grid and evaluated on a larger one with minimal loss of accuracy, ensuring easy scalability. Furthermore, the resulting solver remains independent of forcing terms, preserving the generalization capabilities of the original GMsFEM approach. Our results prove that combining NO with GMsFEM creates a powerful new type of solver that is both fast and accurate.

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science.With the rapid development of large language models (LLMs), there is growing interest in leveraging their reasoning and planning capabilities for reaction condition recommendation.Despite their success, existing methods rarely explain the rationale behind the recommended reaction conditions, limiting their utility in high-stakes scientific workflows. In this work, we propose ChemMAS, a multi-agent system that reframes condition prediction as an evidence-based reasoning task. ChemMAS decomposes the task into mechanistic grounding, multi-channel recall, constraint-aware agentic debate, and rationale aggregation. Each decision is backed by interpretable justifications grounded in chemical knowledge and retrieved precedents. Experiments show that ChemMAS achieves 20–35\% gains over domain-specific baselines and outperforms general-purpose LLMs by 10–15\% in Top-1 similarity, while offering falsifiable, human-trustable rationales, which establishes a new paradigm for explainable AI in scientific discovery.

A fundamental quest in neuroscience is to find the preferred stimulus of a sensory neuron. This search lays the foundation for understanding how selectivity emerges in the primate visual stream---from simple edge-detecting neurons to highly-selective "grandmother" neurons---as well as for the architectures and activation functions of deep neural networks. The prevailing notion is that a visual neuron primarily responds to a single preferred visual feature like an oriented edge or object identity, resulting in a "one-tailed" distribution of responses to natural images. However, surprisingly, we instead find "two-tailed" response distributions of neurons in higher-order visual cortex (macaque V4), suggesting that V4 neurons have both preferred and anti-preferred stimuli. We ran further experiments to validate the existence of anti-preferred stimuli in V4. We find that these anti-preferred stimuli help to shape a neuron's tuning: Only a small number of preferred and anti-preferred images are needed to estimate the rest of a neuron's tuning. Moreover, in a psychophysics task, humans rely on anti-preferred images to interpret and predict V4 stimulus tuning; this was not the case for hidden units from a deep neural network. We find that the preferred and anti-preferred visual features, while clearly distinguishable for individual neurons, are not easily distinguishable across neurons. Thus, the V4 population seemingly encodes anti-preferred stimuli to double its capacitity for feature selectivity. To encourage future experiments searching for anti-preferred stimuli, we release a tool called ImageBeagle to efficiently "hunt" for a neuron's preferred and anti-preferred stimuli by traversing the nearest neighbor graph of 30 million natural images. Overall, we establish anti-preferred stimuli as an important encoding property of V4 neurons. Our work embarks on a new quest in neuroscience to search for anti-preferred stimuli along the visual stream as well as update our deep neural network models of visual cortex to account for the two-tailed response distributions of neurons.

We present ProbHardE2E, a probabilistic forecasting framework that incorporates hard operational/physical constraints and provides uncertainty quantification. Our methodology uses a novel differentiable probabilistic projection layer (DPPL) that can be combined with a wide range of neural network architectures. DPPL allows the model to learn the system in an end-to-end manner, compared to other approaches where constraints are satisfied either through a post-processing step or at inference. ProbHardE2E optimizes a strictly proper scoring rule, without making any distributional assumptions on the target, which enables it to obtain robust distributional estimates (in contrast to existing approaches that generally optimize likelihood-based objectives, which can be biased by their distributional assumptions and model choices); and it can incorporate a range of non-linear constraints (increasing the power of modeling and flexibility). We apply ProbHardE2E in learning partial differential equations with uncertainty estimates and to probabilistic time-series forecasting, showcasing it as a broadly applicable general framework that connects these seemingly disparate domains.

Recently, many generative models for de novo protein structure design have emerged. Yet, only few tackle the difficult task of directly generating fully atomistic structures jointly with the underlying amino acid sequence. This is challenging, for instance, because the model must reason over side chains that change in length during generation. We introduce La-Proteina for atomistic protein design based on a novel partially latent protein representation: coarse backbone structure is modeled explicitly, while sequence and atomistic details are captured via per-residue latent variables of fixed dimensionality, thereby effectively side-stepping challenges of explicit side-chain representations. Flow matching in this partially latent space then models the joint distribution over sequences and full-atom structures. La-Proteina achieves state-of-the-art performance on multiple generation benchmarks, including all-atom co-designability, diversity, and structural validity, as confirmed through detailed structural analyses and evaluations. Notably, La-Proteina also surpasses previous models in atomistic motif scaffolding performance, unlocking critical atomistic structure-conditioned protein design tasks. Moreover, La-Proteina is able to generate co-designable proteins of up to 800 residues, a regime where most baselines collapse and fail to produce valid samples, demonstrating La-Proteina's scalability and robustness.

Scientific Large Language Models (Sci-LLMs) have emerged as a promising frontier for accelerating biological discovery. However, these models face a fundamental challenge when processing raw biomolecular sequences: the tokenization dilemma. Whether treating sequences as a specialized language, risking the loss of functional motif information, or as a separate modality, introducing formidable alignment challenges, current strategies fundamentally limit their reasoning capacity. We challenge this sequence-centric paradigm by positing that a more effective strategy is to provide Sci-LLMs with high-level structured context derived from established bioinformatics tools, thereby bypassing the need to interpret low-level noisy sequence data directly. Through a systematic comparison of leading Sci-LLMs on biological reasoning tasks, we tested three input modes: sequence-only, context-only, and a combination of both. Our findings are striking: the context-only approach consistently and substantially outperforms all other modes. Even more revealing, the inclusion of the raw sequence alongside its high-level context consistently degrades performance, indicating that raw sequences act as informational noise, even for models with specialized tokenization schemes. These results suggest that the primary strength of existing Sci-LLMs lies not in their nascent ability to interpret biomolecular syntax from scratch, but in their profound capacity for reasoning over structured, human-readable knowledge. Therefore, we argue for reframing Sci-LLMs not as sequence decoders, but as powerful reasoning engines over expert knowledge. This work lays the foundation for a new class of hybrid scientific AI agents, repositioning the developmental focus from direct sequence interpretation towards high-level knowledge synthesis.

Learning the intrinsic dimensionality of subjective perceptual spaces such as taste, smell, or aesthetics from ordinal data is a challenging problem. We introduce LORE (Low Rank Ordinal Embedding), a scalable framework that jointly learns both the intrinsic dimensionality and an ordinal embedding from noisy triplet comparisons of the form, "Is A more similar to B than C?". Unlike existing methods that require the embedding dimension to be set apriori, LORE regularizes the solution using the nonconvex Schatten-p quasi norm, enabling automatic joint recovery of both the ordinal embedding and its dimensionality. We optimize this joint objective via an iteratively reweighted algorithm and establish convergence guarantees. Extensive experiments on synthetic datasets, simulated perceptual spaces, and real world crowdsourced ordinal judgements show that LORE learns compact, interpretable and highly accurate low dimensional embeddings that recover the latent geometry of subjective percepts. By simultaneously inferring both the intrinsic dimensionality and ordinal embeddings, LORE enables more interpretable and data efficient perceptual modeling in psychophysics and opens new directions for scalable discovery of low dimensional structure from ordinal data in machine learning.

We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules. The model learns to transform a uniform source over all possible tokens into the data distribution. Unlike masked models, its training loss accounts for predictions on all sequence positions at every denoising step, shifting the generation paradigm from completion to refinement, and decoupling the number of sampling steps from the sequence length. For \textit{de novo} generation, InVirtuoGen achieves a stronger quality-diversity pareto frontier than prior fragment-based models and competitive performance on fragment-constrained tasks. For property and lead optimization, we propose a hybrid scheme that combines a genetic algorithm with a Proximal Property Optimization fine-tuning strategy adapted to discrete flows. Our approach sets a new state-of-the-art on the Practical Molecular Optimization benchmark, measured by top-10 AUC across tasks, and yields higher docking scores in lead optimization than previous baselines. InVirtuoGen thus establishes a versatile generative foundation for drug discovery, from early hit finding to multi-objective lead optimization. We further contribute to open science by releasing pretrained checkpoints and code, making our results fully reproducible.