ICML 2026 Papers

While neuroscience experiments have repeatedly demonstrated the involvement of large populations of neurons in even simple behaviors, these studies have just as often reported that the collective dynamics of neural activity are approximately low-dimensional. As a result, methods for identifying low-dimensional latent representations of time series data have become increasingly prominent in neuroscience. However, most existing methods either ignore temporal structure or model time evolution using latent dynamical systems approaches. In the first case, dynamics may be distorted or even scrambled in the latent space, while in the second, many possible latent dynamics may give rise to the same data. Here, we address these challenges using a novel flow-matching approach in which data are generated by a pair of flow fields, one governing time evolution, the other a mapping between data and a low-dimensional latent space. Importantly, the dimension-reducing flow is trained to minimize distortions of the temporal dynamics, learning an identifiable low-dimensional representation that preserves temporal relations in the original data. Additionally, we constrain our latent spaces to have low-dimensional support in a soft, parameterized manner, taking inspiration from ideas on nested dropout. Across both neural and behavioral data, we show that this dual flow approach produces both more interpretable dynamics and higher-quality reconstructions than competing models, including in noise-dominated data sets where conventional approaches fail.

Recent benchmarks reveal that single-cell perturbation response models are often outperformed by simply predicting the dataset mean. Through large-scale *in silico* simulations, together with analyses of two real-world perturbation datasets, we trace this anomaly to a metric artifact: unweighted error metrics systematically reward mean predictions when perturbation effects are sparse. To address this limitation, we introduce differentially expressed gene (DEG)-aware metrics—weighted mean-squared error (WMSE) and weighted delta $R^{2}$ ($R^{2}_{w}(\Delta)$)—that sensitively measure error in niche, perturbation-specific signals. We further propose explicit negative and positive performance baselines to calibrate these metrics. Under this framework, the mean baseline sinks to null performance, while genuinely informative predictors are correctly rewarded. Finally, we show that using WMSE as a training objective reduces mode collapse and improves predictive performance across multiple model architectures.

Artificial and biological systems may converge on similar computational strategies despite different architectures and learning mechanisms—a form of convergent evolution. We test this at scale by comparing internal representations of 630 AI models (language and vision; 1.33M–72B parameters) against fMRI from the Natural Scenes Dataset, producing over 60 million alignment measurements. Within each modality, higher-performing models spontaneously develop stronger brain correspondence (language: *r* = 0.89; vision: *r* = 0.53); because the inputs are image-evoked, the language results reflect visual-semantic alignment rather than a direct cross-modal comparison. Longitudinal analysis combined with bidirectional Granger tests further shows that past alignment predicts future performance more reliably than the reverse, identifying brain-like representations as a robust early-emerging correlate of learning. Modality-specific organization also emerges: language models align with limbic and integrative regions, vision models with visual cortical hierarchies.

Adaptive testing is widely adopted in AI-driven educational assessment systems (e.g., GRE), where the goal is to select an optimal subset of questions from a large question pool to accurately estimate an examinee's ability. A fundamental challenge is that: optimal question subsets are inherently personalized, and solving for them is NP-hard. Recently, it has been framed as a gradient matching problem: aligning gradients between selected subsets and the full question set across the entire ability parameter space. However, such global alignment on entire space is computationally expensive and difficult to scale. In this work, we propose GPM (Gradient Path Matching), a novel framework that instead aligns gradients along possible optimization paths toward the final estimate. By leveraging intermediate gradients as supervision, GPM learns an explicit and generalizable selection algorithm from large-scale data. We provide theoretical analysis on its convergence and scalability. Experiments on both real-world and synthetic datasets demonstrate that it achieves the same estimation accuracy using, on average, 20% fewer questions.

Scanning tunneling microscopy (STM) enables precise manipulation of individual atoms and molecules, offering a pathway to constructing nanoscale assemblies with rich quantum mechanical behavior. Despite its potential, STM-based fabrication remains limited by the inherent complexity of manipulation procedures and the extensive manual effort required. In this work, we take a substantial step toward autonomous manufacturing with STMs by introducing a novel AI-based planning framework for molecular assembly and a high-fidelity simulation environment. Our framework computes collision-free assembly plans that minimize the total distance traveled by molecules. Given an assignment of molecules to target positions, satisfiability solving is used to compute execution schedules in which each molecule has an empty corridor available when it is scheduled to move. Reinforcement learning (RL) agents then execute sequences of STM actions to manipulate molecules to their targets. We further introduce NanoAssemblyGym, a high-fidelity simulation environment for molecular manipulation built on the Gymnasium API, allowing seamless integration with existing RL libraries and workflows. Using NanoAssemblyGym, we demonstrate autonomous assembly of structures containing up to 420 molecules.

AI-based weather forecasting now rivals traditional physics-based ensembles, but state-of-the-art (SOTA) models rely on specialized architectures and massive computational budgets, creating a high barrier to entry. We demonstrate that such complexity is unnecessary for frontier performance. We introduce U-Cast, a probabilistic forecaster built on a standard U-Net backbone trained with a simple recipe: deterministic pre-training on Mean Absolute Error followed by short probabilistic fine-tuning on the Continuous Ranked Probability Score (CRPS) using Monte Carlo Dropout for stochasticity. As a result, our model matches or exceeds the probabilistic skill of GenCast and IFS ENS at $1.5^\circ$ resolution while reducing training compute by over $10\times$ compared to leading CRPS-based models and inference latency by over $10\times$ compared to diffusion-based models. U-Cast trains in under 12 H200 GPU-days and generates a 15-day ensemble forecast in 3 seconds. These results suggest that scalable, general-purpose architectures paired with efficient training curricula can match complex domain-specific designs at a fraction of the cost, opening the training of frontier probabilistic weather models to the broader community.

Offline reinforcement learning (RL) learns effective policies from pre-collected datasets, offering a practical solution for applications where online interactions are risky or costly. Model-based approaches are particularly advantageous for offline RL, owing to their data efficiency and generalizability. However, due to inherent model errors, model-based methods often artificially introduce conservatism guided by heuristic uncertainty estimation, which can be unreliable. In this paper, we introduce VIPO, a novel model-based offline RL algorithm that incorporates self-supervised feedback from value estimation to enhance model training. Specifically, the model is learned by additionally minimizing the inconsistency between the value learned directly from the offline data and the value estimated from the model. We perform comprehensive evaluations from multiple perspectives to show that VIPO can learn a highly accurate model efficiently and consistently outperform existing methods. In particular, it achieves state-of-the-art performance on almost all tasks in both D4RL and NeoRL benchmarks. Overall, VIPO offers a \textit{general framework} that can be readily integrated into existing model-based offline RL algorithms to systematically enhance model accuracy. Our code is available at~\url{https://anonymous.4open.science/r/vipo2025-8FD4}.

Neural population geometry shapes downstream computation. Recent empirical findings in neurobiology suggest that a hyperbolic structure underlies population activity in the hippocampus. Here we provide a theoretical framework for this phenomenon. First, we propose a plausible construction of hippocampal tuning curves that statistically induces hyperbolic geometry. Next, we establish a connection between neural decoding and associative memory by demonstrating that the Modern Hopfield Network update rule computes the minimum mean-squared-error (MMSE) estimator. Finally, we introduce a novel associative memory model defined in hyperbolic space that yields significantly larger capacity than leading models. Our results suggest that animals encode spatial information as a latent hyperbolic cognitive map, improving both memory capacity and decoding accuracy.

Recently, the spiking neural networks (SNNs) have shown great promise in enhancing AI task performance by utilizing the brain-inspired and energy-efficient computational paradigm via the binary (0/1) spikes. Modern SNNs, especially those based on transformers, often require FPGA accelerators or neuromorphic chips to enable spike-driven computations. However, this domain-specific hardware is not always accessible on commodity edge devices like NVIDIA Jetsons, which may degrade SNNs' energy efficiency due to massive computational waste on inactive "0" spikes and finally undermine the usage boundary. This limitation raises an interesting question: is it possible to make SNNs edge-friendly and tame the computations mostly on active "1" spikes? We present the answer yes and propose Spik4lite, which serves as a lightweight plug-and-play module to significantly improve SNN's performance between model accuracy and computational efficiency. The key is to refactor SNN's channel-wise neuromorphic sparsity by zeroing out low-efficiency channels while proactively compensating for the eliminated spikes. Different from prior methods mainly focusing on optimizing the theoretical synaptic operations, our design philosophy can evolve the SNNs into a physically compact manner, thus inherently saving more computational and energy costs. Extensive experiments based on real edge devices show that Spik4lite can be integrated into existing SNN baselines to further improve their accuracy-and-efficiency performance, guaranteeing the model accuracy while saving the computational and energy costs.

Recent work has shown that scaling large language models (LLMs) improves their alignment with human brain activity, yet it remains unclear what drives these gains or which representational properties are responsible. Although larger models often yield better task performance and brain alignment, they are increasingly difficult to analyze mechanistically. This raises a fundamental question: \emph{what is the minimal model capacity required to capture brain-relevant representations?} To address this question, we systematically investigate how constraining model scale and numerical precision affects brain alignment. We compare full-precision LLMs, small language models (SLMs), and compressed variants (quantized and pruned) by predicting fMRI responses during naturalistic language comprehension. Across model families up to 14B parameters, we find that 3B SLMs achieve brain predictivity indistinguishable from larger LLMs, whereas 1B models degrade substantially, particularly in semantic language regions. Brain alignment is remarkably robust to compression: most quantization and pruning methods preserve neural predictivity, with GPTQ as a consistent exception. Linguistic probing reveals a dissociation between task performance and brain predictivity: compression degrades discourse, syntax, and morphology, yet brain predictivity remains largely unchanged. Overall, brain alignment saturates at modest model scales and is resilient to compression, challenging common assumptions about neural scaling and motivating compact models for brain-aligned language modeling.

Deep neural networks learn representations where individual features often lack interpretable meaning; a single neuron may activate for scattered, unrelated inputs. We introduce coherence, a geometric property inspired by neural coding in the brain, where neurons like grid cells and head direction cells respond to contiguous regions of state space. A non-negative matrix is coherent if each row (sample) attends to geometrically clustered columns (features) and vice versa, and in addition every sample is well described by some feature and every feature is needed by some sample. We prove that coherent matrices induce a bounded interleaving between the Vietoris-Rips filtrations of samples and features, guaranteeing that both spaces share compatible topological structure. This geometric constraint facilitates interpretability. For example, if data lies on a circle, coherent features must tile that circle into contiguous arcs. We introduce Coh, a differentiable objective function based on Fréchet variance that enforces coherence during training. Unlike sparsity, which bounds how many samples a feature activates on, coherence bounds *which* samples, requiring geometric connectivity rather than only rarity. This yields not just interpretable features but an interpretable feature space. We validate Coh in an auto-encoder using synthetic and rotated MNIST datasets and in a token embedding of BERT using language data.

Symbolic Regression (SR) is the task of finding a closed-form mathematical expression that optimizes some objective. Solving this task is NP-hard. However, SR software routinely discovers accurate, interpretable models without exhaustively searching function space. Motivated by this disconnect between worst-case theory and practical success, we study SR through the lens of \emph{parameterized complexity theory}. In particular, we reanalyze tractability with respect to practically relevant parameters like expression depth, tree size, and number of primitives used. We show that SR is fixed-parameter tractable (FPT) when parameterized by expression depth or tree size, formalizing the tractable regime exploited by bounded-complexity search in popular SR algorithms. However, SR becomes W[1]-hard when parameterized by the number of variables or primitives used, identifying selection as a source of intractability. We further find lower bounds under the exponential time hypothesis, prove approximation hardness, and rule out polynomial kernels for the case where the primitive set is part of the input.

Electroencephalography (EEG)-based multimodal learning integrates brain signals with complementary modalities to improve mental state assessment, providing great clinical potential. The effectiveness of such paradigms largely depends on the representation learning on heterogeneous modalities. For EEG-based paradigms, one promising approach is to leverage their hierarchical structures, as recent studies have shown that both EEG and associated modalities (e.g., facial expressions) exhibit hierarchical structures reflecting complex cognitive processes. However, Euclidean embeddings struggle to represent these hierarchical structures due to their flat geometry, while hyperbolic spaces, with their exponential growth property, are naturally suited for them. In this work, we propose EEG-MoCE, a novel hyperbolic mixture-of-curvature experts framework designed for multimodal neurotechnology. EEG-MoCE assigns each modality to an expert in a learnable-curvature hyperbolic space, enabling adaptive modeling of its intrinsic geometry. A curvature-aware fusion strategy then dynamically weights experts, emphasizing modalities with richer hierarchical information. Extensive experiments on benchmark datasets demonstrate that EEG-MoCE achieves state-of-the-art performance, including emotion recognition, sleep staging, and cognitive assessment. Code is available at https://github.com/zhourunhe/EEG-MoCE.

Spiking Neural Networks (SNNs) have attracted growing attention due to their sparse spike-based communication and inherent temporal dynamics. However, their discrete information representation fundamentally limits expressiveness, resulting in a notable performance gap relative to Artificial Neural Networks (ANNs) on language modeling tasks. In this paper, we reveal that this gap is fundamentally rooted in a spike saturation-induced information homogenization problem: within a bounded time window, distinct high-amplitude inputs converge to identical spike counts, compressing neural representations and impairing fine-grained semantic discrimination across layers. To address this, we propose SmoothSpike, which applies a randomized Hadamard transformation to smooth pre-activation inputs and theoretically proves that it bounds the maximum input to $\mathcal{O}(\sqrt{\frac{\log n}{n}})$ with high probability. To further improve adaptability across varying input distributions, we extend the fixed transformation within SmoothSpike to a learnable orthogonal matrix updated via Newton-Schulz iterations, which can be fused into model weights at inference with no additional overhead. Experiments on the GLUE benchmark show that SmoothSpike effectively reduces information homogenization, yielding an 8.2\% average improvement over the Spikingformer baseline without compromising the efficiency inherent to spike-driven computation. These results advance the prospects for energy-efficient and high-performance language modeling on edge devices. Code is available at https://github.com/CayleyZ/SmoothSpike.

We investigate the extent to which an LLM’s hidden-state geometry can be recovered from its behavior in psycholinguistic experiments. Across eight instruction-tuned transformer models, we run two experimental paradigms---similarity-based forced choice and free association---over a shared 5,000-word vocabulary, collecting 17.5M+ trials to build behavior-based similarity matrices. Using representational similarity analysis, we compare behavioral geometries to layerwise hidden-state similarity and benchmark against FastText, BERT, and cross-model consensus. We find that forced-choice behavior aligns substantially more with hidden-state geometry than free association. In a held-out-words regression, behavioral similarity (especially forced choice) predicts unseen hidden-state similarities beyond lexical baselines and cross-model consensus, indicating that behavior-only measurements retain recoverable information about internal semantic geometry. Finally, we discuss implications for the ability of behavioral tasks to uncover hidden cognitive states.

Sampling from high-dimensional, non-log-concave distributions with unnormalized densities remains a fundamental challenge in machine learning, particularly in black-box settings where gradient information is inaccessible or computationally prohibitive. While Langevin dynamics provides a principled framework for sampling when gradients are accessible, its extension to the black-box settings suffers from high variance and lacks non-asymptotic convergence guarantees for non-log-concave sampling. To address these limitations, we propose a variance-reduced zeroth-order Langevin sampling method. Our method employs a gradient estimator that substantially reduces the variance of the classical batched zeroth-order estimator and eliminates the unfavorable dimensional dependence of the batch size required for accurate estimation, enabling practical and stable sampling. We establish the first non-asymptotic convergence guarantees for zeroth-order non-log-concave sampling in terms of $\varepsilon$-relative Fisher information, and, under a Poincar\'e inequality assumption, squared total variation distance. We further propose ZO-APMC, a posterior sampling algorithm for black-box inverse problems with pre-trained score-based generative priors, establishing the first non-asymptotic convergence guarantees for such methods. We validate our theory through synthetic experiments and demonstrate strong empirical performance on practical linear and nonlinear inverse problems.

Machine learning methods that predict protein fitness from sequence remain sensitive to changes in data distributions, limiting generalization across common conditions encountered in protein engineering. Practically, protein engineers are thus left wondering about the effective utility of ML tools. The FLIP benchmark established protocols for testing generalization under some domain shifts, but it was limited to measurements of stability, binding, and viral capsid viability. We introduce FLIP2, a protein fitness benchmark spanning seven new datasets, including enzymes, protein-protein interactions, and light-sensitive proteins, as well as splits that measure generalization relevant to real-world protein engineering campaigns. Evaluating a suite of benchmark models across these datasets and suites reveals that simpler models often matched or outperformed fine-tuned protein language models on FLIP2, challenging the utility of existing transfer learning techniques. Provenance for all datasets has been recorded and we redistribute all data CC-BY 4.0 to facilitate continued progress.

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy–force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves $40\%$ lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to $20\times$ lower energy MAE. On QH9, QHFlow2 reduces energy error by up to $20\times$ compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

We analyze the Accelerated Noisy Power Method, an algorithm for Principal Component Analysis in the setting where only inexact matrix-vector products are available, which can arise for instance in decentralized PCA. While previous works have established that acceleration can improve convergence rates compared to the standard Noisy Power Method, these guarantees require overly restrictive upper bounds on the magnitude of the perturbations, limiting their practical applicability. We provide an improved analysis of this algorithm, which preserves the accelerated convergence rate under much milder conditions on the perturbations. We show that our new analysis is worst-case optimal, in the sense that the convergence rate cannot be improved, and that the noise conditions we derive cannot be relaxed without sacrificing convergence guarantees. We demonstrate the practical relevance of our results by deriving an accelerated algorithm for decentralized PCA, which has similar communication costs to non-accelerated methods. To our knowledge, this is the first decentralized algorithm for PCA with provably accelerated convergence.