ICLR 2026 论文列表

Understanding how neural networks transform inputs into outputs is crucial for interpreting and manipulating their behavior. Most existing approaches analyze internal representations by identifying hidden-layer activation patterns correlated with human-interpretable concepts. Here we take a direct approach to examine how hidden neurons act to drive network outputs. We introduce CODEC ($\textbf{Co}$ntribution $\textbf{Dec}$omposition), a method that uses sparse autoencoders to decompose network behavior into sparse motifs of hidden-neuron contributions, revealing causal processes that cannot be determined by analyzing activations alone. Applying CODEC to benchmark image-classification networks, we find that contributions grow in sparsity and dimensionality across layers and, unexpectedly, that they progressively decorrelate positive and negative effects on outputs. We further show that decomposing contributions into sparse modes enables greater control and interpretation of intermediate layers, supporting both causal manipulations of network output and human-interpretable visualizations of distinct image components that combine to drive that output. Finally, by analyzing state-of-the-art models of retinal activity, we demonstrate that CODEC uncovers combinatorial actions of model interneurons and identifies the sources of dynamic receptive fields. Overall, CODEC provides a rich and interpretable framework for understanding how nonlinear computations evolve across hierarchical layers, establishing contribution modes as an informative unit of analysis for mechanistic insights into artificial neural networks.

Brain-inspired neuromorphic computing with spiking neural networks (SNNs) is a promising energy-efficient computational approach. However, successfully training deep SNNs in a more biologically plausible and neuromorphic-hardware-friendly way is still challenging. Most recent methods leverage spatial and temporal backpropagation (BP), not adhering to neuromorphic properties. Despite the efforts of some online training methods, tackling spatial credit assignments by alternatives with competitive performance as spatial BP remains a significant problem. In this work, we propose a novel method, online pseudo-zeroth-order (OPZO) training. Our method only requires a single forward propagation with noise injection and direct top-down signals for spatial credit assignment, avoiding spatial BP's problem of symmetric weights and separate phases for layer-by-layer forward-backward propagation. OPZO solves the large variance problem of zeroth-order methods by the pseudo-zeroth-order formulation and momentum feedback connections, while having more guarantees than random feedback. Combining online training, OPZO can pave paths to on-chip SNN training. Experiments on neuromorphic and static datasets with both fully connected and convolutional networks demonstrate the effectiveness of OPZO with competitive performance compared with spatial BP, as well as estimated low training costs.

Accurately predicting experimentally-realizable $3\textrm{D}$ molecular crystal structures from their $2\textrm{D}$ chemical graphs is a long-standing open challenge in computational chemistry called $\textit{crystal structure prediction}$ (CSP). Efficiently solving this problem has implications ranging from pharmaceuticals to organic semiconductors, as crystal packing directly governs the physical and chemical properties of organic solids. In this paper, we introduce $\textrm{OXtal}$, a large-scale $100\textrm{M}$ parameter all-atom diffusion model that directly learns the conditional joint distribution over intramolecular conformations and periodic packing. To efficiently scale $\textrm{OXtal}$, we abandon explicit equivariant architectures imposing inductive bias arising from crystal symmetries in favor of data augmentation strategies. We further propose a novel crystallization-inspired lattice-free training scheme, $\textit{Stoichiometric Stochastic Shell Sampling}$ ($S^4$), that efficiently captures long-range interactions while sidestepping explicit lattice parametrization---thus enabling more scalable architectural choices at all-atom resolution. Trained on $600 \text{K}$ experimentally validated crystal structures (including rigid and flexible molecules, co-crystals, and solvates), $\textrm{OXtal}$ achieves orders-of-magnitude improvements over prior $\textit{ab-initio}$ ML CSP methods, which remaining orders of magnitude cheaper than traditional quantum-chemical approaches. Specifically, $\textrm{OXtal}$ reproduces experimental structures with conformer $\mathrm{RMSD}_1<0.5$ Å and attains over 80\% lattice-match success, demonstrating its ability to model both thermodynamic and kinetic regularities of molecular crystallization.

Electroencephalography (EEG) is a noninvasive technique for measuring brain electrical activity that supports a wide range of brain-computer interaction applications. Motivated by the breakthroughs of Large Language Models (LLMs), recent efforts have begun to explore Large EEG foundation Models trained on broad unlabeled corpora. However, most advances focus on improving the backbone while neglecting the classification head. Existing models often rely on a single class token, underutilizing the spatiotemporal structure and second-order statistics that are crucial for EEG decoding. We propose Riemannian High Order Pooling (RHOP), a plug-and-play module that injects principled Riemannian statistics into the classifier. RHOP maps each token to a quotient Gaussian jointly encoding mean and second-order information, yielding scale-invariant descriptors. Tokens are then aggregated by estimating a Riemannian Gaussian on the SPD manifold, where the Fréchet mean and covariance are embedded into an SPD descriptor. The resulting normalized vector is fused with the class token for prediction. RHOP is backbone-agnostic and integrates with modern EEG foundation models, e.g., BIOT and LaBraM. Across diverse EEG benchmarks, it improves accuracy, robustness, and efficiency under full fine-tuning, linear probing, and from-scratch training settings.

Universal MLIPs (uMLIPs) demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials science. Equivariant uMLIPs achieve state-of-the-art accuracy in a wide range of benchmarks by incorporating equivariant inductive bias. However, the reliance on tensor products and high-degree representations makes them computationally costly. This raises a fundamental question: as quantum mechanical-based datasets continue to expand, can we develop a more compact model to thoroughly exploit high-dimensional atomic interactions? In this work, we present MatRIS (Materials Representation and Interaction Simulation), an invariant uMLIP that introduces attention-based modeling of three-body interactions. MatRIS leverages a novel separable attention mechanism with linear complexity $O(N)$, enabling both scalability and expressiveness. MatRIS delivers accuracy comparable to that of leading equivariant models on a wide range of popular benchmarks (Matbench-Discovery, MatPES, MDR phonon, Molecular dataset, etc). Taking Matbench-Discovery as an example, MatRIS achieves an F1 score of up to 0.847 while improving training efficiency by 13.0–13.5$\times$ at comparable accuracy. The work indicates that our carefully designed invariant models can match or exceed the accuracy of equivariant models at a fraction of the cost, shedding light on the development of accurate and efficient uMLIPs.

While spiking neural networks (SNNs) provide a biologically inspired and energy-efficient computational framework, their robustness and the dynamic advantages inherent to biological neurons remain significantly underutilized owing to oversimplified neuron models. In particular, conventional leaky integrate-and-fire (LIF) neurons often omit the dynamic conductance mechanisms inherent in biological neurons, thereby limiting their capacity to cope with noise and temporal variability. In this work, we revisit dynamic conductance from a functional perspective and uncover its intrinsic role as a bio-inspired gating mechanism that modulates information flow. Building on this insight, we introduce the Dynamic Gated Neuron~(DGN), a novel spiking unit in which membrane conductance evolves in response to neuronal activity, enabling selective input filtering and adaptive noise suppression. We provide a theoretical analysis showing that DGN possess enhanced stochastic stability compared to standard LIF models, with dynamic conductance intriguingly acting as a disturbance rejection mechanism. DGN-based SNNs demonstrate superior performance across extensive evaluations on anti-noise tasks and temporal-related benchmarks such as TIDIGITS and SHD, consistently exhibiting excellent robustness. To the best of our knowledge, for the first time, our results establish bio-inspired dynamic gating as a key mechanism for robust spike-based computation, providing not only theoretical guarantees but also strong empirical validations. This work thus paves the way for more resilient, efficient, and biologically inspired spiking neural networks.

Foundation models have recently emerged as a promising approach for learning generalizable EEG representations for brain–computer interfaces (BCIs). Yet, their true advantages over traditional methods—particularly classical non-neural approaches—remain unclear. In this work, we present a comprehensive benchmark of state-of-the-art EEG foundation models, evaluated across diverse datasets, decoding tasks, and six evaluation protocols, with rigorous statistical testing. We introduce spatiotemporal EEGFormer (ST-EEGFormer), a simple yet effective Vision Transformer (ViT)-based baseline, pre-trained solely with masked autoencoding (MAE) on over 8M EEG segments. Our results show that while fine-tuned foundation models perform well in data-rich, population-level settings, they often fail to significantly outperform compact neural networks or even classical non-neural decoders in data-scarce scenarios. Furthermore, linear probing remains consistently weak, and performance varies greatly across downstream tasks, with no clear scaling law observed among neural network decoders. These findings expose a substantial gap between pre-training and downstream fine-tuning, often diminishing the benefits of complex pre-training tasks. We further identify hidden architectural factors that affect performance and emphasize the need for transparent, statistically rigorous evaluation. Overall, this study calls for community-wide efforts to construct large-scale EEG datasets and for fair, reproducible benchmarks to advance EEG foundation models.

This study introduces a novel method for performing Maximum A Posteriori (MAP) estimation on Markov Random Fields (MRFs) that are defined on locally and sparsely connected graphs, broadly existing in real-world applications. We address this long-standing challenge by sampling uniform random spanning trees(SPT) from the associated graph. Such a sampling procedure effectively breaks the cycles and decomposes the original MAP inference problem into overlapping sub-problems on trees, which can be solved exactly and efficiently. We demonstrate the effectiveness of our approach on various types of graphical models, including grids, cellular/cell networks, and Erdős–Rényi graphs. Our algorithm outperforms various baselines on synthetic, UAI inference competition, and real-world PCI problems, specifically in cases involving locally and sparsely connected graphs. Furthermore, our method achieves comparable results to these methods in other scenarios.The code of our model can be accessed at \url{https://anonymous.4open.science/r/From-fields-to-trees-iclr-EB75}.

Learning from multi-variate time-series with heterogeneous channel configurations remains a fundamental challenge for deep neural networks, particularly in clinical domains such as intracranial electroencephalography (iEEG), where channel setups vary widely across subjects. In this work, we introduce multi-variate parallel attention (MVPA), a novel self-attention mechanism that disentangles content, temporal, and spatial attention, enabling flexible, generalizable, and efficient modeling of time-series data with varying channel counts and configurations. We use MVPA to build MVPFormer, a generative foundation model for human electrophysiology, trained to predict the evolution of iEEG signals across diverse subjects. To support this and future efforts by the community, we release the Long-term iEEG dataset, the largest publicly available iEEG dataset to date, comprising nearly 10,000 hours of recordings from heterogeneous clinical sources. MVPFormer leverages MVPA to achieve strong generalization across subjects, demonstrating expert-level performance in several iEEG tasks. MVPFormer surpasses state-of-the-art (SOTA) Transformer baselines in seizure detection across the Long-term, the MAYO, and the FNUSA datasets, while also achieving SOTA performance on four Brain TreeBank iEEG decoding tasks (volume, pitch, onset, and speech). We further validate MVPA on standard time-series forecasting and classification tasks, where it matches or exceeds the performance of existing attention-based models. Together, our contributions establish MVPA as a general-purpose attention mechanism for heterogeneous time-series and MVPFormer as the first open-source, open-weights, and open-data iEEG foundation model with SOTA clinical performance.

Temporal context is essential for robotic manipulation because such tasks are inherently non-Markovian, yet mainstream VLA models typically overlook it and struggle with long-horizon, temporally dependent tasks. Cognitive science suggests that humans rely on working memory to buffer short-lived representations for immediate control, while the hippocampal system preserves verbatim episodic details and semantic gist of past experience for long-term memory. Inspired by these mechanisms, we propose MemoryVLA, a Cognition-Memory-Action framework for long-horizon robotic manipulation. A pretrained VLM encodes the observation into perceptual and cognitive tokens that form working memory, while a Perceptual-Cognitive Memory Bank stores low-level details and high-level semantics consolidated from it. Working memory retrieves decision-relevant entries from the bank, adaptively fuses them with current tokens, and updates the bank by merging redundancies. Using these tokens, a memory-conditioned diffusion action expert yields temporally aware action sequences. We evaluate MemoryVLA on 150+ simulation and real-world tasks across three robots. On SimplerEnv-Bridge, Fractal, LIBERO-5 suites and Mikasa-Robo, it achieves 71.9%, 72.7%, 96.5%, and 41.2% success rates, respectively, all outperforming state-of-the-art baselines CogACT and pi-0, with a notable +14.6 gain on Bridge and +11.8 gain on Mikasa-Robo. On 12 real-world tasks spanning general skills and long-horizon temporal dependencies, MemoryVLA achieves 84.0% success rate, with long-horizon tasks showing a +26 improvement over state-of-the-art baseline. Project Page: https://shihao1895.github.io/MemoryVLA

Many modern biological assays, including RNA sequencing, yield integer-valued counts that reflect the number of molecules detected. These measurements are often not at the desired resolution: while the unit of interest is typically a single cell, many measurement technologies produce counts aggregated over sets of cells. Although recent generative frameworks such as diffusion and flow matching have been extended to non-Euclidean and discrete settings, it remains unclear how best to model integer-valued data or how to systematically deconvolve aggregated observations. We introduce Count Bridges, a stochastic bridge process on the integers that provides an exact, tractable analogue of diffusion-style models for count data, with closed-form conditionals for efficient training and sampling. We extend this framework to enable direct training from aggregated measurements via an Expectation-Maximization approach that treats unit-level counts as latent variables. We demonstrate state-of-the-art performance on integer distribution matching benchmarks, comparing against flow matching and discrete flow matching baselines across various metrics. We then apply Count Bridges to two large-scale problems in biology: modeling single-cell gene expression data at the nucleotide resolution, with applications to deconvolving bulk RNA-seq, and resolving multicellular spatial transcriptomic spots into single-cell count profiles. Our methods offer a principled foundation for generative modeling and deconvolution of biological count data across scales and modalities.

Radar-based precipitation nowcasting, the task of forecasting short-term precipitation fields from previous radar images, is a critical problem for flood risk management and decision-making. While deep learning has substantially advanced this field, two challenges remain fundamental: the uncertainty of atmospheric dynamics and the efficient modeling of high-dimensional data. Diffusion models have shown strong promise by producing sharp, reliable forecasts, but their iterative sampling process is computationally prohibitive for time-critical applications. We introduce FlowCast, the first end-to-end probabilistic model leveraging Conditional Flow Matching (CFM) as a direct noise-to-data generative framework for precipitation nowcasting. Unlike hybrid approaches, FlowCast learns a direct noise-to-data mapping in a compressed latent space, enabling rapid, high-fidelity sample generation. Our experiments demonstrate that FlowCast establishes a new state-of-the-art in probabilistic performance while also exceeding deterministic baselines in predictive accuracy. A direct comparison further reveals the CFM objective is both more accurate and significantly more efficient than a diffusion objective on the same architecture, maintaining high performance with significantly fewer sampling steps. This work positions CFM as a powerful and practical alternative for high-dimensional spatiotemporal forecasting.

Solving time-dependent Partial Differential Equations (PDEs) is one of the most critical problems in computational science. While Physics-Informed Neural Networks (PINNs) offer a promising framework for approximating PDE solutions, their accuracy and training speed are limited by two core barriers: gradient-descent-based iterative optimization over complex loss landscapes and non-causal treatment of time as an extra spatial dimension. We present Frozen-PINN, a novel PINN based on the principle of space-time separation that leverages random features instead of training with gradient descent, and incorporates temporal causality by construction. On nine PDE benchmarks, including challenges like extreme advection speeds, shocks, and high-dimensionality, Frozen-PINNs achieve superior training efficiency and accuracy over state-of-the-art PINNs, often by several orders of magnitude. Our work addresses longstanding training and accuracy bottlenecks of PINNs, delivering quickly trainable, highly accurate, and inherently causal PDE solvers, a combination that prior methods could not realize. Our approach challenges the reliance of PINNs on stochastic gradient-descent-based methods and specialized hardware, leading to a paradigm shift in PINN training and providing a challenging benchmark for the community.

Spiking Neural Networks (SNNs) are regarded as energy-efficient neural architectures due to their event-driven, spike-based computation paradigm. However, existing SNNs suffer from two fundamental limitations: (1) the constrained representational space imposed by binary spike firing mechanisms, which restricts the network's capacity to encode complex spatiotemporal patterns, and (2) the ineffective design of surrogate gradient functions that leads to gradient mismatch issues and suboptimal learning dynamics. To address these challenges, we propose the Parametric Invertible Transformation (PIT), which operates in a conjugate manner with neuronal dynamics to achieve adaptive modulation and augmented spike representations simultaneously. Second, we design an auxiliary gradient correction term to mitigate the gradient mismatch issue and oscillation phenomena during training. Moreover, we introduce a theoretical framework for analyzing the spatiotemporal representation space of SNNs. Extensive experiments on both static and neuromorphic datasets demonstrate state-of-the-art performance with our proposed method. This approach lays the theoretical foundation for expanding the spatiotemporal representations of SNNs, offering a viable pathway for developing low-latency and high-performance neuromorphic processing systems in resource-constrained environments.

Foundation models are reshaping EEG analysis, yet an important problem of EEG tokenization remains a challenge. This paper presents TFM-Tokenizer, a novel tokenization framework that learns a vocabulary of time-frequency motifs from *single-channel* EEG signals and encodes them into discrete tokens. We propose a dual-path architecture with time–frequency masking to capture robust motif representations, and it is model-agnostic, supporting both lightweight transformers and existing foundation models for downstream tasks. Our study demonstrates three key benefits: *Accuracy:* Experiments on four diverse EEG benchmarks demonstrate consistent performance gains across both single- and multi-dataset pretraining settings, achieving up to 11% improvement in Cohen’s Kappa over strong baselines. *Generalization:* Moreover, as a plug-and-play component, it consistently boosts the performance of diverse foundation models, including BIOT and LaBraM. *Scalability:* By operating at the single-channel level rather than relying on the strict 10–20 EEG system, our method has the potential to be device-agnostic. Experiments on ear-EEG sleep staging, which differs from the pretraining data in signal format, channel configuration, recording device, and task, show that our tokenizer outperforms baselines by 14%. A comprehensive token analysis reveals strong class-discriminative, frequency-aware, and consistent structure, enabling improved representation quality and interpretability. Code is available at https://anonymous.4open.science/r/TFM-Token-FE33.

We introduce Kolmogorov–Arnold Neural Operator (KANO), a dual‑domain neural operator jointly parameterized by both spectral and spatial bases with intrinsic symbolic interpretability. We theoretically demonstrate that KANO overcomes the pure-spectral bottleneck of Fourier Neural Operator (FNO): KANO remains expressive over a generic position-dependent dynamics for any physical input, whereas FNO stays practical only to spectrally sparse operators and strictly imposes fast-decaying input Fourier tail. We verify our claims empirically on position-dependent differential operators, for which KANO robustly generalizes but FNO fails to. In the quantum Hamiltonian learning benchmark, KANO reconstructs ground‑truth Hamiltonians in closed-form symbolic representations accurate to the fourth decimal place in coefficients and attains $\approx6\times10^{-6}$ state infidelity from projective measurement data, substantially outperforming that of the FNO trained with ideal full wave function data, $\approx1.5\times10^{-2}$, by orders of magnitude.

In control problems and basic scientific modeling, it is important to compare observations with dynamical simulations. For example, comparing two neural systems can shed light on the nature of emergent computations in the brain and deep neural networks. Recently, Ostrow et al. (2023) introduced Dynamical Similarity Analysis (DSA), a method to measure the similarity of two systems based on their recurrent dynamics rather than geometry or topology. However, DSA does not consider how inputs affect the dynamics, meaning that two similar systems, if driven differently, may be classified as different. Because real-world dynamical systems are rarely autonomous, it is important to account for the effects of input drive. To this end, we introduce a novel metric for comparing both intrinsic (recurrent) and input-driven dynamics, called InputDSA (iDSA). InputDSA extends the DSA framework by estimating and comparing both input and intrinsic dynamic operators using a variant of Dynamic Mode Decomposition with control (DMDc) based on subspace identification. We demonstrate that InputDSA can successfully compare partially observed, input-driven systems from noisy data. We show that when the true inputs are unknown, surrogate inputs can be substituted without a major deterioration in similarity estimates. We apply InputDSA on Recurrent Neural Networks (RNNs) trained with Deep Reinforcement Learning, identifying that high-performing networks are dynamically similar to one another, while low-performing networks are more diverse. Lastly, we apply InputDSA to neural data recorded from rats performing a cognitive task, demonstrating that it identifies a transition from input-driven evidence accumulation to intrinsically-driven decision-making. Our work demonstrates that InputDSA is a robust and efficient method for comparing intrinsic dynamics and the effect of external input on dynamical systems.

As LLMs are increasingly deployed in real-world applications, ensuring their ability to refuse malicious prompts, especially jailbreak attacks, is essential for safe and reliable use. Recently, activation steering has emerged as an effective approach for enhancing LLM safety by adding a refusal direction vector to internal activations of LLMs during inference, which will further induce the refusal behaviors of LLMs. However, indiscriminately applying activation steering fundamentally suffers from the trade-off between safety and utility, since the same steering vector can also lead to over-refusal and degraded performance on benign prompts. Although prior efforts, such as vector calibration and conditional steering, have attempted to mitigate this trade-off, their lack of theoretical grounding limits their robustness and effectiveness. To better address the trade-off between safety and utility, we present a theoretically grounded and empirically effective activation steering method called AlphaSteer. Specifically, it considers activation steering as a learnable process with two principled learning objectives: utility preservation and safety enhancement. For utility preservation, it learns to construct a nearly zero vector for steering benign data, with the null-space constraints. For safety enhancement, it learns to construct a refusal direction vector for steering malicious data, with the help of linear regression. Experiments across multiple jailbreak attacks and utility benchmarks demonstrate the effectiveness of AlphaSteer, which significantly improves the safety of LLMs without compromising their general capabilities. Our codes are available at \url{https://anonymous.4open.science/r/AlphaSteer-929C/}.

Decoding complex auditory experiences from non-invasive EEG is a rapidly emerging field that holds significant promise for advancing both fundamental neuroscience and human-machine interaction technologies. Recent developments in EEG foundation models have yielded powerful neural representations that are promising for auditory decoding. However, the effectiveness of these models remains fundamentally constrained by their limited integration with acoustic stimulus information. Specifically, the lack of deep coupling between neural signals and auditory inputs hampers the models’ ability to generalize effectively across diverse auditory tasks. To bridge this gap, we introduce MindMix, a multimodal foundation model designed to bridge the gap between unimodal EEG foundations and task-specific auditory decoders. MindMix employs a two-stage training strategy: first, a high-capacity EEG encoder is pre-trained on over 3,000 hours of EEG data to learn generalized EEG features that can transfer across tasks and subjects. Second, the model learns the neural-acoustic mapping using over 100 hours of paired data, facilitated by our novel Cross-Attention Low-Rank Alignment module, which facilitates fine-grained, cross-modal information integration. Experimental results demonstrate that MindMix substantially surpassing existing baselines across a range of auditory decoding tasks, including auditory attention decoding, auditory emotion recognition, and cross-modal retrieval. This work thus establishes a foundation for future research in multimodal brain decoding and auditory brain-computer interfaces. Our code is available at https://anonymous.4open.science/r/MindMix-654B/.