ICML 2026 Papers

Self-attention is often viewed as probabilistic query-key lookup, motivating designs that preserve normalized attention scores and fixed positional semantics. We advocate a simpler and more unified perspective: an autoregressive attention head can be viewed as a dynamic two-layer MLP whose weights are instantiated from the context history. From this view, attention scores form an ever-growing hidden representation, and standard MLP activations such as ReLU or GLU naturally implement input-conditioned selection over a context-dependent memory pool rather than a probability distribution. Based on this formulation, we introduce \textbf{HyperMLP} and \textbf{HyperGLU}, which learn dynamic mixing in both feature space and sequence space, using a reverse-offset (lag) layout to align temporal mixing with autoregressive semantics. We provide theoretical characterizations of the expressivity and implications of this structure, and empirically show that HyperMLP/HyperGLU consistently outperform strong softmax-attention baselines under matched parameter budgets.

Probabilistic forecasting with exogenous variables is vital for decision-making but remains underexplored compared to deterministic methods. We propose KITE, a knowledge-guided probabilistic modeling framework designed to bridge this gap by addressing two key bottlenecks: (1) topological disparity in sampling initialization and (2) spurious covariate correlations during the iterative conditional generation process. KITE introduces a *History-Conditional Manifold* to construct an informative source distribution from historical dynamics, effectively anchoring the starting point closer to the target space. Additionally, a *Knowledge-Guided Conditioning* module is developed to regularize variable interactions using statistical priors, suppressing spurious correlations and enhancing the robustness of covariate conditioning. Extensive experiments demonstrate that KITE outperforms state-of-the-art methods in both deterministic and probabilistic forecasting.

Generative sequence modeling faces a fundamental tension between the expressivity of Transformers and the efficiency of linear sequence models. Existing efficient architectures are theoretically bounded by shallow, single-step linear updates, while powerful iterative methods like Test-Time Training (TTT) break hardware parallelism due to two dimensions of serial dependency: token-level state reliance and step-level iteration loops. We propose PRISM (Parallel Residual Iterative Sequence Model) to resolve this tension. PRISM explicitly reconstructs the expressive gate × residual × direction iteration pattern of TTT in a parallelizable form. We employ a Write-Forget Decoupling strategy that isolates non-linearity within the injection operator. To bypass the serial dependency of explicit solvers, PRISM utilizes a two-stage proxy architecture: a short-convolution anchors the initial residual using local history energy, while a learned predictor estimates the refinement updates directly from the input. This design distills structural patterns associated with iterative correction into a parallelizable feedforward operator. Theoretically, we prove that this formulation achieves Rank-$L$ accumulation, structurally expanding the update manifold beyond the single-step Rank-$1$ bottleneck. Empirically, it achieves comparable performance to explicit optimization methods while achieving 174x higher throughput. Codes are available in \url{https://github.com/gpr-prism/prism/}.

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical scalability is limited. Meanwhile, coarse-grained surrogates enable the modeling of larger systems by reducing effective dimensionality, yet often lack a reweighting procedure required to ensure asymptotically correct statistics. In this work, we propose Coarse-Grained Boltzmann Generators (CG-BGs), a framework for reduced-order generative modeling with importance sampling in coarse-grained coordinate space. CG-BGs generate samples using a flow-based model and reweight them using a learned potential of mean force (PMF). We show that the PMF can be learned from rapidly converged trajectories via enhanced sampling force matching. Experiments demonstrate that CG-BGs capture solvent-mediated interactions in highly reduced representations while substantially reducing computational cost relative to atomistic BGs, providing a practical route toward equilibrium sampling of larger molecular systems.

While EEG foundation models have shown significant potential in universal neural decoding across tasks, their advancement remains constrained by the inadequacy modeling of *complex spatiotemporal topology*, as well as the inherent *modality gap* between low-level physiological signals and high-level textual semantics. To address these challenges, we propose a **K**nowledge-**A**nchored **S**emantically-Dynamic **T**opology **B**rain **A**uto**r**egressive Model (KAST-BAR), which dynamically aligns physiological representations derived from multi-level brain topology with an expert-level semantic space. Specifically, we design a Dual-Stream Hierarchical Attention (DSHA) encoder that accurately captures the brain's intrinsic non-Euclidean topology by modeling local temporal dynamics with global spatial contexts. On this basis, a Knowledge-Anchored Semantic Profiler (KASP) is proposed to synthesize physically-grounded and instance-level textual profiles, which subsequently drive a Semantic Text-Aware Refiner (STAR) to dynamically reconstruct EEG representations using Latent Expert Queries. By conducting large-scale pre-training on 21 diverse datasets to build a foundation model, KAST-BAR effectively integrates expert-level medical knowledge into EEG signal representations, consistently achieving state-of-the-art performance across six downstream tasks. Our code is available at https://github.com/KAST-BAR/KAST-BAR

Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration. To overcome this constraint, we introduce a framework to learn *Hamiltonian Flow Maps* by predicting the *mean* phase-space evolution over a chosen time span $\Delta t$, enabling stable large-timestep updates far beyond the stability limits of classical integrators. To this end, we impose a *Mean Flow* consistency condition for time-averaged Hamiltonian dynamics. Unlike prior approaches, this allows training on independent phase-space samples without access to future states, avoiding expensive trajectory generation. Validated across diverse Hamiltonian systems, our method in particular improves upon molecular dynamics simulations using machine-learned force fields (MLFF). Our models maintain comparable training and inference cost, but support significantly larger integration timesteps while trained directly on widely-available *trajectory-free* MLFF datasets.

Large language models (LLMs) have opened new paradigms in optimization modeling by enabling the generation of executable solver code from natural language descriptions. Despite this promise, existing approaches typically remain solver-driven: they rely on single-pass forward generation and apply limited post-hoc fixes based on solver error messages, leaving undetected semantic errors that silently produce syntactically correct but logically flawed models. To address this challenge, we propose SAC-Opt, a backward-guided correction framework that grounds optimization modeling in problem semantics rather than solver feedback. At each step, SAC-Opt aligns the original semantic anchors with those reconstructed from the generated code and selectively corrects only the mismatched components, driving convergence toward a semantically faithful model. This anchor-driven correction enables fine-grained refinement of constraint and objective logic, enhancing both fidelity and robustness without requiring additional training or supervision. Empirical results on seven public datasets demonstrate that SAC-Opt improves average modeling accuracy by 7.7%, with gains of up to 21.9% on the ComplexLP dataset. These findings highlight the importance of semantic-anchored correction in LLM-based optimization workflows to ensure faithful translation from problem intent to solver-executable code.

Transformer-based autoregressive models excel in data generation but are inherently constrained by their reliance on discretized tokens, which limits their ability to represent continuous values with high precision. We analyze the scalability limitations of existing discretization-based approaches for generating hybrid discrete-continuous sequences, particularly in high-precision domains such as logos, layouts, and semiconductor circuit designs, where precision loss potentially leads to visual artifacts, aesthetic degradation, and even functional failure. To address the challenge, we propose a novel unified framework that jointly models discrete and continuous values for variable-length sequences. Our approach employs a hybrid approach that combines categorical prediction for discrete values with diffusion-based modeling for continuous values, incorporating two key technical components: an end-of-sequence (EOS) logit adjustment mechanism that uses an MLP to dynamically adjust EOS token logits based on sequence context, and a length regularization term integrated into the loss function. Additionally, we present ContLayNet, a large-scale benchmark comprising 334K high-precision semiconductor layout samples with specialized evaluation metrics that capture functional correctness, where precision errors significantly impact performance. Experiments on semiconductor layouts (ContLayNet), graphic layouts, and SVGs demonstrate that our approach achieves higher-fidelity hybrid vector representations than discretization-based and fixed-schema baselines, while scaling to high-precision generation across multiple domains.

Natural language interfaces can greatly benefit the accessibility and usability of optimization modeling, and recent advances in large language models (LLMs) show promise in automatically translating textual problem descriptions into executable solver formulations. However, a key challenge for existing approaches is to ensure that the inferred formulation correctly implements the intended task, even if it may execute without errors. We introduce VeriSimpl, a solver–LLM framework for robust natural-language-to-optimization formalization. Our approach is based on the idea of simplification-based verification, where the optimization solver is leveraged to generate simplified diagnostic queries about a candidate formulation to allow the LLM to tractably reason about the correctness of the formulation with respect to the task description. We present such simplification strategies along different dimensions with respect to problem constraints and decision variables, which allow the LLM to reason locally under fixed global contexts. Evaluations on a range of optimization benchmarks show how our approach provides consistent improvements in accuracy over existing methods, while also providing a novel high-precision self-verification signal.

We propose LoRA-MCL, a training scheme that extends next-token prediction in language models with a method designed to decode diverse, plausible sentence continuations at inference time. Traditional language modeling is an intrinsically ill-posed problem: given a context, multiple ``futures'' may be equally plausible. Our approach leverages Multiple Choice Learning (MCL) and the winner-takes-all loss to efficiently handle ambiguity through Low-Rank Adaptation. We provide a theoretical interpretation of applying MCL to language modeling, assuming the data is generated from a mixture of distributions. We illustrate the proposed approach using mixtures of Markov chains. We then demonstrate with experiments on audio and visual captioning, as well as machine translation, that our method achieves high diversity and relevance in generated outputs. We release the code for applying LoRA-MCL to a wide range of language models.

Diffusion and flow models have become the dominant paradigm for generative modeling on Riemannian manifolds, with successful applications in protein backbone generation and DNA sequence design. However, these methods require tens to hundreds of neural network evaluations at inference time, which can become a computational bottleneck in large-scale scientific sampling workflows. We introduce Riemannian MeanFlow (RMF), a framework for learning flow maps directly on manifolds, enabling high-quality generations with as few as one forward pass. We derive three equivalent characterizations of the manifold average velocity (Eulerian, Lagrangian, and semigroup identities), and analyze parameterizations and stabilization techniques to improve training on high-dimensional manifolds. In promoter DNA design and protein backbone generation settings, RMF achieves comparable sample quality to prior methods while requiring up to 10$\times$ fewer function evaluations. Finally, we show that few-step flow maps enable efficient reward-guided design through reward look-ahead, where terminal states can be predicted from intermediate steps at minimal additional cost.

Despite the high accuracy of EEG-based emotion recognition, existing models remain opaque "black boxes", lacking semantic grounding between abstract neural features and human-interpretable states. In this paper, we reframe EEG explainability as a cross-modal generation task, shifting the paradigm from feature attribution to behavioral visualization. We introduce Facial Emoji Proxy Modeling, a novel framework that translates high-dimensional EEG signals into identity-anonymized facial emojis. Guided by the neuroscientific inspiration of neural-facial association, this approach grounds neural representations in the manifold of observable facial dynamics. Technically, our framework integrates FMENet, a specialized backbone modeling expression-relevant spatial synergies, and the Facial Emoji Learning Branch (FELB), which treats emoji reconstruction as a structured semantic regularizer. Extensive experiments on EAV and MMER benchmarks demonstrate that our method achieves state-of-the-art accuracy among EEG-only models. Crucially, it generates semantically faithful facial animations that provide a transparent, privacy-preserving window into the brain's emotional evolution, effectively allowing users to ``see the emotion'' directly from neural signals. Code is available at https://github.com/xian-sh/SeeEmotion

We propose ContextLM, a framework that implicitly learns multi-token prediction by augmenting standard pretraining with an intrinsic next-context prediction objective. ContextLM builds a language model on top of context embeddings that span multiple tokens, enabling better next-token prediction by predicting the next context. Our model is fully compatible with standard autoregressive, token-by-token evaluation paradigms (e.g., perplexity). Extensive experiments with GPT-2 and Pythia backbones (up to 1.5B parameters and 300B training tokens) reveal that ContextLM shifts the Pareto frontier of scaling laws, exhibiting superior efficiency in parameters, training tokens, and FLOPs. Our results show that ContextLM could already achieve the baseline perplexity using 39\% fewer parameters and demonstrates robust generalization improvements on extensive downstream tasks under equivalent parameter counts.

State-space language models such as Mamba and gated linear attention (GLA) offer efficient alternatives to transformers due to their linear complexity and parallel training, but often lack the expressivity and robust state-tracking needed for complex reasoning. We address these limitations by reframing sequence modelling through a probabilistic lens, using Bayesian filters as a core primitive. While classical filters such as Kalman filters provide principled state estimation and uncertainty tracking, they are typically viewed as inherently sequential. We show that reparameterising the Kalman filter in information form enables its updates to be computed via an associative scan, allowing efficient parallel training. Building on this insight, we introduce the Kalman Linear Attention (KLA) layer, a neural sequence-modelling primitive that performs time-parallel probabilistic inference while maintaining explicit belief-state uncertainty. KLA offers strictly more expressive non-linear updates and gating than GLA variants while retaining their computational advantages. On language modelling tasks, KLA matches or outperforms modern SSMs and GLAs across representative benchmarks for discrete token manipulation and state tracking.

Most federated recommender systems represent each user with a single embedding learned from local interaction data, implicitly assuming that user preferences are fixed and precisely identifiable. In federated settings, however, each client observes only a limited and fragmentary view of user behavior, rendering such point estimates inherently brittle. To address this mismatch, we model user preferences as distributions rather than points, allowing multiple compatible preference representations to coexist. Rather than collapsing evidence into a single embedding, our approach preserves uncertainty and diversity in user representations, providing a richer basis for preference modeling. We instantiate this idea with a diffusion-based generative framework that produces diverse user embeddings and derives recommendation scores by aggregating predictions across them. This distributional formulation yields more stable ranking behavior and improved robustness under ambiguous feedback. Extensive experiments on federated recommendation benchmark datasets demonstrate consistent and significant improvements over baselines. Our code is available.

Continuous-Depth Neural Networks (CDNNs), including Neural Ordinary Differential Equations (ODEs) and Liquid-Time-Constant Neural Networks (LTC-NN), suffer from high computational costs due to solving numerous nonlinear ODEs during training and inference. We introduce Continuous Depth Acceleration (CoDA), a framework that leverages Mori–Zwanzig/Koopman operator theory to replace continuous-depth layers requiring multiple nonlinear ODEs with a compact GRU module, a single low-dimensional linear ODE, and a dense layer. We prove PAC learnability of CoDA, establishing that this transformation preserves accuracy and can be applied repeatedly across multiple layers with unified backpropagation. Experiments on the Liquid Foundation Model (LFM-1.2B) demonstrate $6.7\times$ training speedup and $1.8\times$ inference speedup without loss of accuracy. Across six real-world LTC-NN applications, CoDA consistently outperforms state-of-the-art acceleration techniques—including neural flows, model order reduction, and variational formulations—in both training and inference time while maintaining competitive or superior accuracy. The implementation and datasets are publicly available at \url{https://github.com/ImpactLabASU/CoDA-ICML2026}.

Long-horizon motion prediction under external commands is challenged by latent decision uncertainty, where the internal states governing future behavior are unobservable and evolve stochastically over time. This issue is particularly pronounced in biological agents, whose motion trajectories reflect decision-making processes rooted in underlying cognitive states. To address these challenges, we propose CogSDE, a formulation of a controlled stochastic differential equation (SDE) for modeling instruction-driven latent decision dynamics. The drift term in the SDE incorporates a dual-channel control modulation mechanism, enabling external commands to modulate the evolution of latent states. The diffusion term employs a state-dependent operator to model intrinsic uncertainty in latent decision dynamics. Furthermore, we establish dissipativity-based mean-square boundedness for the latent decision dynamics. Experiments demonstrate that CogSDE consistently improves predictive accuracy in long-horizon motion generation. Importantly, predicted trajectories remain well aligned with control commands over extended horizons, a property widely recognized as challenging in long-horizon motion prediction.

Mixture-of-Experts (MoE) architectures are evolving towards finer granularity to improve parameter efficiency. However, existing MoE designs face an inherent trade-off between the granularity of expert specialization and hardware execution efficiency. In this paper, we propose OmniMoE, a system-algorithm co-designed MoE framework that pushes granularity to the extreme with vector-level Atomic Experts, orchestrating their routing and execution at scale within a single MoE layer, while retaining a shared dense MLP for general-purpose processing. While this atomic design maximizes capacity, it poses severe challenges for routing complexity and memory access. To address these, OmniMoE adopts a system-algorithm co-design: (i) a Cartesian Product Router that decomposes the massive index space to reduce routing complexity from $O(N)$ to $O(\sqrt{N})$; and (ii) Expert-Centric Scheduling that inverts the execution order to turn scattered, memory-bound lookups into efficient dense matrix operations. Validated on seven benchmarks, OmniMoE (with 1.7B active parameters) achieves 50.9\% zero-shot accuracy across seven benchmarks, outperforming coarse-grained (e.g., DeepSeekMoE) and fine-grained (e.g., PEER) baselines. Crucially, OmniMoE reduces inference latency from 73ms to 6.7ms (a 10.9$\times$ speedup) compared to PEER, demonstrating that massive-scale fine-grained MoE can be fast and accurate.

Diffusion language models (DLMs) are an attractive alternative to autoregressive models because they promise sublinear-time, parallel generation, yet practical gains remain elusive as high-quality samples still demand hundreds of refinement steps. In continuous domains, consistency training along the probability-flow ODE is a popular recipe to accelerate diffusion. For discrete diffusion, no analogous sample-space ODE exists, making direct adaptation ill-defined. We argue that the right discrete substitute is the exact posterior bridge—the closed-form conditional law linking any two noise levels—which is available for broad corruptions including masked and uniform diffusion. Building on this observation, we introduce Multi-Path Discrete Consistency (MPDC), a new principle that trains a denoiser to be path-invariant in expectation across these stochastic bridges, and instantiate it as the Consistent Diffusion Language Model (CDLM), a single-stage training framework that does not require an already trained teacher model. Our CDLM objective recovers masked diffusion, continuous consistency models, and progressive or discrete distillation as analytic limits or empirical approximations of one common view. Empirically, CDLM establishes a new state of the art on both conditional and unconditional text-generation, consistently outperforming strong base discrete diffusion models and often even multi-stage distilled baselines across sampling budgets, with the largest gains in the few-step regime. Together, these results position CDLM as a principled and scalable foundation for the next generation of fast, high-fidelity discrete generative modeling.