ICML 2026 Papers

Current auto-regressive models can generate high-quality, topologically precise meshes; however, they necessitate thousands—or even tens of thousands—of next-token predictions during inference, resulting in substantial latency. We introduce XSpecMesh, a quality-preserving acceleration method for auto-regressive mesh generation models. XSpecMesh employs a lightweight, multi-head speculative decoding scheme to predict multiple tokens in parallel within a single forward pass, thereby accelerating inference. We further propose a verification and resampling strategy: the backbone model verifies each predicted token and resamples any tokens that do not meet the quality criteria. In addition, we propose a distillation strategy that trains the lightweight decoding heads by distilling from the backbone model, encouraging their prediction distributions to align and improving the success rate of speculative predictions. Extensive experiments demonstrate that our method achieves a $1.7\times$ speedup without sacrificing generation quality. Our code will be released.

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

Optimizing pretraining data composition is pivotal for LLM generalization. While dynamic mixing outperforms static strategies by capturing evolving training dynamics, current methods fail to reconcile computational efficiency with sample efficiency and structural flexibility for diverse pipelines.We introduce \textbf{Actor--Critic Online Data Mixing (AC-ODM)}, which approaches data mixing from a reinforcement learning perspective with a parameterized policy that we theoretically prove to act as a dynamic linear surrogate maximizing the constructive interference of gradients. To enhance practical flexibility, AC-ODM supports two operational modes: (i) a \textbf{proxy mode} for fixed, pre-prepared corpora, where a policy learned on a small model is transferred to a larger target; and (ii) a \textbf{non-proxy mode} for direct end-to-end training from scratch without priors. Empirically, AC-ODM significantly outperforms prior methods in convergence speed and downstream accuracy across various architectures. On Pythia-1B, it reaches optimal validation perplexity using up to 66\% fewer training steps than competitive baselines, delivering a 27.5\% relative improvement in MMLU accuracy and a 2.23$\times$ higher pass@1 on HumanEval, all while incurring a virtually negligible ($~$0.4\%) per-step wall-clock increase and only 2\% additional memory overhead. Code is available at \url{https://github.com/DANG-ai/AC-ODM}.

The design of Analog and Mixed-Signal (AMS) integrated circuits remains heavily reliant on expert knowledge, with transistor sizing a major bottleneck due to nonlinear behavior, high-dimensional design spaces, and strict performance constraints. Existing Electronic Design Automation (EDA) methods typically frame sizing as static black-box optimization, resulting in inefficient and less robust solutions. Although Large Language Models (LLMs) exhibit strong reasoning abilities, they are not suited for precise numerical optimization in AMS sizing. To address this gap, we propose \textsc{AutoSizer}, a reflective LLM-driven meta-optimization framework that unifies circuit understanding, adaptive search-space construction, and optimization orchestration in a closed loop. It employs a two-loop optimization framework, with an inner loop for circuit sizing and an outer loop that analyzes optimization dynamics and constraints to iteratively refine the search space from simulation feedback. We further introduce \textsc{AMS-SizingBench}, an open benchmark comprising 24 diverse AMS circuits in SKY130 CMOS technology, designed to evaluate adaptive optimization policies under realistic simulator-based constraints. \textsc{AutoSizer} experimentally achieves higher solution quality, faster convergence, and higher success rate across varying circuit difficulties, outperforming both traditional optimization methods and existing LLM-based agents.

Implicit Neural Representations (INRs) based on vanilla Multi-Layer Perceptrons (MLPs) are widely believed to be incapable of representing high-frequency content. This has directed research efforts towards architectural interventions, such as coordinate embeddings or specialized activation functions, to represent high-frequency signals. In this paper, we challenge the notion that the low-frequency bias of vanilla MLPs is an intrinsic, architectural limitation to learn high-frequency content, but instead a symptom of stable rank degradation during training. We empirically demonstrate that regulating the network’s rank during training substantially improves the fidelity of the learned signal, rendering even simple MLP architectures expressive. Extensive experiments show that using optimizers like Muon, with high-rank, near-orthogonal updates, consistently enhances INR architectures even beyond simple ReLU MLPs. These substantial improvements hold across a diverse range of domains, including natural and medical images and novel view synthesis, with up to +9 dB PSNR over the samearchitecture. Code is available [here](https://rank-inrs.github.io/).

With the on-going integration of machine learning systems into the everyday social life of millions the notion of fairness becomes an ever increasing priority in their development. Fairness notions commonly rely on protected attributes to assess potential biases. Here, the majority of literature focuses on discrete setups regarding both target and protected attributes. The literature on continuous attributes especially in conjunction with regression - we refer to this as *continuous fairness* - is scarce. A common strategy is iterative null-space projection which as of now has only been explored for linear models or embeddings such as obtained by a non-linear encoder. We improve on this by extending this to kernel induced feature spaces by means of the ``empirical feature space''. We theoretically derive this as a direct transformation of the kernel matrix yielding a model and fairness-score agnostic method applicable to continuous protected attributes. We demonstrate that our novel approach in conjunction with Support Vector Regression (SVR) provides competitive or improved performance across multiple datasets in comparison to other contemporary methods.

This paper considers a novel variant of the online fair division problem involving multiple agents in which a learner sequentially observes an indivisible item that must be irrevocably allocated to one of the agents to achieve a desired balance between fairness and efficiency. Existing algorithms assume a small number of items with a sufficiently large number of copies, which ensures a good utility estimation for all item-agent pairs from noisy observed utilities. However, this assumption may not hold in many real-life applications, e.g., an online platform with a large number of users (items) who use the platform's service providers (agents) only a few times (a few copies of items), making it difficult to accurately estimate utilities for all item-agent pairs. To address this limitation, we assume utility is an unknown function of item-agent features. We propose algorithms that model online fair division as a contextual bandit problem, achieving provable sub-linear regret. Our experimental results further validate the effectiveness of the proposed algorithms. The code is publicly available in this [GitHub repository](https://github.com/arunv3rma/SEDMA.git).

Federated LoRA provides a communication-efficient mechanism for fine-tuning large language models on decentralized data. In practice, however, a discrepancy between the factor-wise averaging used to preserve low rank and the mathematically correct aggregation of local updates can cause significant aggregation error and unstable training. We argue that a major source of this problem is *rotational misalignment*, arising from the rotational invariance of low-rank factorizations -- semantically equivalent updates can be represented in different latent subspaces across clients since $(B_i R_i)(R_i^\top A_i) = B_i A_i$. When such misaligned factors are averaged directly, they interfere destructively and degrade the global update. To address this issue, we propose **FedRot-LoRA**, a federated LoRA framework that aligns client updates via orthogonal transformations prior to aggregation. This alignment preserves the semantic update while reducing cross-client subspace mismatch, without increasing communication cost or restricting model expressivity. We provide a convergence analysis that examines the aggregation error induced by factor-wise averaging and shows how rotational alignment yields a tighter upper bound on this error. Extensive experiments on natural language understanding and generative tasks demonstrate that FedRot-LoRA consistently outperforms existing federated LoRA baselines across a range of heterogeneity levels and LoRA ranks. The code is available at https://github.com/haoran-zh/FedRot-LoRA.

Data science agents promise to accelerate discovery and insight-generation by turning data into executable analyses and findings. Yet existing data science benchmarks fall short due to fragmented evaluation interfaces that make cross-benchmark comparison difficult, narrow task coverage and a lack of rigorous data grounding. In particular, we show that a substantial portion of tasks in current benchmarks can be solved without using the actual data. To address these limitations, we introduce DSGym, a standardized framework for evaluating and training data science agents in self-contained execution environments. Unlike static benchmarks, DSGym provides a modular architecture that makes it easy to add tasks, agent scaffolds, and tools, positioning it as a live, extensible testbed. We curate DSGym-Tasks, a holistic task suite that standardizes and refines existing benchmarks via quality and shortcut solvability filtering. We further expand coverage with (1) DSBio: expert-derived bioinformatics tasks grounded in literature and (2) DSPredict: challenging prediction tasks spanning domains such as computer vision, molecular prediction, and single-cell perturbation. Beyond evaluation, DSGym enables agent training via execution-verified data synthesis pipeline. As a case study, we build a 2,000-example training set in DSGym that substantially improves a 4B mode on standardized analysis benchmarks. Overall, DSGym enables rigorous end-to-end measurement of whether agents can plan, implement, and validate data analyses in realistic scientific context.

While the ecosystem of Lean and Mathlib has enjoyed celebrated success in formal mathematical reasoning with the help of large language models (LLMs), the absence of many folklore lemmas in Mathlib remains a persistent barrier that limits Lean's usability as an everyday tool for mathematicians like LaTeX or Maple. To address this, we introduce MathlibLemma, a modular LLM-based pipeline for automated folklore-lemma mining: the discovery, formalization, and proving of reusable intermediate facts that mathematicians often take for granted but that are not always present in formal libraries. At its core, MathlibLemma proactively mines the missing connective tissue of mathematics. The pipeline produces a verified library of folklore-style lemmas, including 1,506 Lean-checked proofs that pass a proof-bypass screen; a small curated pilot subset has also been merged into Mathlib, providing external evidence that selected outputs can meet expert library standards. Leveraging this pipeline, we further construct the MathlibLemma benchmark, a suite of 4,028 non-trivial type-checked Lean statements spanning a broad range of mathematical domains. By transforming the role of LLMs from passive consumers to active contributors, this work takes a step toward AI-assisted expansion of formal mathematical libraries.

Best-of-N selection improves reasoning in large language models (LLMs) by allocating test-time compute to sample candidate trajectories, but it relies on reliable verification. Widely used proxies have complementary failure modes: logit-confidence signals can suffer from calibration collapse, where confidence becomes misaligned with correctness, while sample agreement can be costly or brittle. Instead, we analyze the model's latent dynamics during inference. Motivated by metastable dynamics in cognitive systems, we introduce Latent Velocity Entropy (LVE), a training-free metric that quantifies the temporal concentration of internal representation updates. Experiments on four reasoning benchmarks, AIME25, GPQA, MATH500, and BRUMO25, show that LVE-based selection remains informative when logit-confidence baselines fail, with the clearest gains on reasoning-dense mathematical tasks and more modest gains on knowledge-heavy GPQA. On MATH500, LogNorm-LVE reaches 92.2\% Pass@1 at $N=10$ and nearly matches 10-sample majority voting with only 3 samples. Cross-model, bootstrap, and length-controlled analyses indicate that LVE is not reducible to sequence length, while also clarifying the task-dependent limits of the signal. Code is available at https://github.com/ZopenDP/LatentVelocityEntropy.

The high cost of fine-tuning LLMs poses a significant economic barrier; pre-hoc performance prediction offers a critical solution to substantially reduce this expense. However, the theoretical limits of pre-hoc performance prediction remain unexplored. We formulate it as a stochastic estimation problem under information constraints, decomposing prediction risk into two components: an \textbf{intrinsic limit} (static data-model compatibility) and a \textbf{reducible optimization variance}. We prove that optimization variance admits a necessary lower bound on its decay rate, implying fundamental constraints on how quickly uncertainty dissipates, regardless of the predictor used. Based on these dynamics, we derive a budget-optimal probing principle and introduce a predictability phase diagram that organizes tasks into three distinct regimes: Static-Sufficient, Dynamic-Critical, and Noise-Dominant. Extensive experiments on synthetic and real-world benchmarks validate these theoretical regimes and demonstrate the efficiency of our probing strategy.

Recent research has made growing efforts to leverage large language models (LLMs) for computer-aided design (CAD), a domain that demands advanced geometric and spatial reasoning across long operation sequence. However, existing studies remain limited in addressing complex modeling tasks that necessitate step-by-step reasoning, primarily due to the scarcity of high-quality CAD datasets and the absence of fine-grained evaluation frameworks. In response to these challenges, we introduce Op-CAD, the first large-scale, multi-modal dataset for operation-oriented CAD generation, encompassing four operation types and five modalities. Furthermore, we introduce a novel CAD parsing module together with a geometry-guided hierarchical annotation pipeline, which decomposes modeling sequences into discrete operations and substantially improves the annotation accuracy of Vision-Language Models (VLMs). Based on our dataset, we redefine the CAD modeling task by decoupling geometric and spatial perspectives and introduce a novel metric, Chamfer/Fillet Intersection over Union (CF-IoU), to fill the void in assessing chamfer and fillet operations. By comprehensively evaluating eight LLMs on Op-CAD, we establish a benchmark for current models on operation-oriented tasks. Finally, we investigate performance enhancement strategies through fine-tuning on Op-CAD and propose Chain-of-Operation (COOP), a novel prompting strategy that emulates human-engineer reasoning.

With the widespread application of Video Diffusion Models (VDMs), video synthesis has achieved remarkable temporal dynamics. Image-to-Video (I2V) generation allows users to provide reference images, which enables attackers to inject adversarial noise into these conditions. Due to the robust spatio-temporal priors in VDMs, conventional frame-level attacks merely induce superficial artifacts and struggle to suppress the synthesis of motion semantics. In this work, we approach the problem by exploring the underlying mechanism of temporal dynamics. We reveal that the static video manifests as a temporal rank collapse, a degenerate state characterized by rank-1 degeneracy within the temporal attention matrix. Guided by this insight, we propose Motion Elimination in Diffusion Using Spectral Attack (MEDUSA) to freeze the video. It minimizes the nuclear norm of the attention matrix to induce the temporal rank collapse. This objective circumvents the vanishing gradient problem encountered when directly imposing a rigid temporal mapping on the attention matrix. Furthermore, we provide a mathematical analysis of this phenomenon and the gradient vanishing problem during the optimization. Experiments confirm that MEDUSA achieves excellent performance and validates the effectiveness of spectral constraints.

Feature-map knowledge distillation (KD) transfers internal representations well between comparably sized Vision Transformers (ViTs), but it often fails in compression. We revisit this failure and uncover a paradox. Sample-wise SVD shows that each image is highly compressible, which seems to suggest that a narrow student with a linear projector should match the teacher "in principle". However, a dataset-level view contradicts this intuition: PCA shows that the teacher is a union of low-rank subspaces with significant subspace rotation across inputs. We further introduce token-level Spectral Energy Patterns (SEP) and find an architecture-invariant encoding law: tokens spread energy broadly across channel modes even when they live in low-rank subspace, creating a bandwidth mismatch. We refer to this combined phenomenon as an encoding mismatch. We propose two minimal remedies, Lift or WideLast: (i) Lift retains a lightweight lifting projector at inference to provide wider channel, or (ii) WideLast widens only the student’s last block, enabling an input-dependent expansion. On ImageNet-1K, these fixes revive feature KD for ViT compression, improving DeiT-Tiny distilled from CaiT-S24 from 74.86% to 77.53%/78.23% top-1 accuracy, and they also strengthen students trained without distillation. Our analyses clarify when and why feature-map KD fails and then how to fix it. Code and raw data are provided in https://github.com/thy960112/From-Per-Image-Low-Rank-to-Encoding-Mismatch.

Recent advances in 3D molecular modeling have achieved high-fidelity structural synthesis, yet these models often lack an explicit and manipulable representation space. To address this, MolFLAE introduced a fixed-dimensional, E(3)-equivariant latent space, providing a novel framework for molecular editing independent of atom counts. However, because its latent space was primarily optimized for geometric reconstruction, it remains semantically shallow and inadequate for comprehensive representation learning. In this work, we propose **MolAlign3D**, which evolves this architecture into a unified semantic-generative engine. By anchoring MolFLAE’s manipulable latents with embeddings from a pre-trained molecular encoder, we yield a manifold that is both semantically dense and geometrically precise. Experiments show that MolAlign3D achieves high-fidelity molecular reconstruction and attains comparable performance on molecular property prediction benchmarks. Notably, the integration of rich semantic priors significantly enhances zero-shot molecular manipulation, including atom-number editing and latent-space interpolation, outperforming prior fixed-dimensional equivariant latent baseline.

Post-training with explicit reasoning traces is common to improve the reasoning capabilities of Multimodal Large Language Models (MLLMs). However, acquiring high-quality reasoning traces is often costly and time-consuming. Hence, the self-improvement paradigm has emerged, enabling MLLMs to self-generate reasoning traces for training without external supervision. Despite its effectiveness, we reveal two shortcomings in the self-improvement training of MLLMs: 1) data imbalance, where simple samples are over-trained, but the challenging yet crucial samples are under-trained; 2) language prior bias, where MLLMs overly rely on linguistic priors while neglecting the visual cues. To this end, we propose VISTA, a VIsion-aware Self-improvement Training framework for enhancing the multimodal Reasoning of MLLMs. Specifically, VISTA first introduces a prefix resampling strategy to reuse the partial correct reasoning traces for efficient data collection, and then designs a vision-aware attention score to quantify the model’s focus on visual information. Extensive experiments show that VISTA can be applied to various post-training scenarios, i.e., supervised fine-tuning and preference learning, and effectively enhances the multimodal reasoning performance across various MLLMs and tasks, e.g., bringing up to +13.66% average performance gains for Qwen2.5-VL-3B-Instruct.

When assessing the quality of coding agents, predominant benchmarks focus on solving single issues on GitHub, such as SWE-Bench. In contrast, in real use these agents solve more various and complex tasks that involve other skills such as exploring codebases, testing software, and designing architecture. In this paper, we first characterize some transferable skills that are shared across diverse tasks by decomposing trajectories into fine-grained components, and derive a set of principles for designing auxiliary training tasks to teach language models these skills. Guided by these principles, we propose a training environment, Hybrid-Gym, consisting of a set of scalable synthetic tasks, such as function localization and dependency search. Experiments show that agents trained on our synthetic tasks effectively generalize to diverse real-world tasks that are not present in training, improving a base model by 25.4% absolute gain on SWE-Bench Verified, 7.9% on SWT-Bench Verified, and 5.1% on Commit-0 Lite. Hybrid-Gym also complements datasets built for the downstream tasks (e.g., improving SWE-Play by 4.9\% on SWT-Bench Verified). We provide the code at https://github.com/Hybrid-Gym/Hybrid-Gym.

Biological learning proceeds from easy to difficult tasks, gradually reinforcing perception and robustness. Inspired by this principle, we address Context‑Entangled Content Segmentation (CECS)—a challenging setting where objects share intrinsic visual patterns with their surroundings, as in camouflaged object detection. Conventional segmentation networks predominantly rely on architectural enhancements but often ignore the learning dynamics that govern robustness under entangled data distributions. We introduce CurriSeg, a dual‑phase learning framework that unifies curriculum and anti‑curriculum principles to improve representation reliability. In the Curriculum Selection phase, CurriSeg dynamically selects training data based on the temporal statistics of sample losses, distinguishing hard‑but‑informative samples from noisy or ambiguous ones, thus enabling stable capability enhancement. In the Anti‑Curriculum Promotion phase, we design Spectral‑Blindness Fine‑Tuning, which suppresses high‑frequency components to enforce dependence on low‑frequency structural and contextual cues. Combined with Sharpness‑Aware Minimization, this promotes convergence to flatter minima and strengthens generalization. Extensive experiments demonstrate that CurriSeg achieves consistent improvements across diverse CECS benchmarks without adding parameters or increasing total training time, offering a principled view of how progression and challenge interplay to foster robust and context‑aware segmentation. Code will be released.