ICLR 2026 论文列表

Formal verification is the next frontier for ensuring the correctness of code generated by Large Language Models (LLMs). While methods that co-generate code and formal specifications in formal languages, like Dafny, can, in principle, prove alignment with user intent, progress is bottlenecked by specification quality evaluation. Current benchmarks rely on matching against ground-truth specifications, a manual and expertise-intensive process that has limited existing datasets to a few hundred simple problems and also suffers from a reliability issue. To address this, we introduce VeriEquivBench, a new benchmark with $2,389$ complex algorithmic problems that probe the limitations of current models in both code generation and formal reasoning. Our evaluation framework replaces ground-truth matching with a formally grounded metric, the equivalence score, and rigorously verifies the quality of generated specifications and code. Our results show that generating formally verifiable code remains a profound challenge for state-of-the-art LLMs. This underscores both the difficulty of the task and the need for benchmarks like VeriEquivBench to drive progress toward scalable and reliable coding agents.

Massive Activations (MAs) are a well-documented phenomenon across Transformer architectures, and prior studies in both LLMs and ViTs have shown that they play a substantial role in shaping model behavior. However, the nature and function of MAs within Diffusion Transformers (DiTs) remain largely unexplored. In this work, we systematically investigate these activations to elucidate their role in visual generation. We found that these massive activations occur across all spatial tokens, and their distribution is modulated by the input timestep embeddings. Importantly, our investigations further demonstrate that these massive activations play a key role in local detail synthesis, while having minimal impact on the overall semantic content of output. Building on these insights, we propose Detail Guidance (DG), a MAs-driven, training-free self-guidance strategy to explicitly enhance local detail fidelity for DiTs. Specifically, DG constructs a degraded ``detail-deficient'' model by disrupting MAs and leverages it to guide the original network toward higher-quality detail synthesis. Our DG can seamlessly integrate with Classifier-Free Guidance (CFG), enabling joint enhancement of detail fidelity and prompt alignment. Extensive experiments demonstrate that our DG consistently improves local detail quality across various pre-trained DiTs (\eg, SD3, SD3.5, and Flux).

Heuristic design with large language models (LLMs) has emerged as a promising approach for tackling combinatorial optimization problems (COPs). However, existing approaches often rely on manually predefined evolutionary computation (EC) heuristic-optimizers and single-task training schemes, which may constrain the exploration of diverse heuristic algorithms and hinder the generalization of the resulting heuristics. To address these issues, we propose Meta-Optimization of Heuristics (MoH), a novel framework that operates at the optimizer level, discovering effective heuristic-optimizers through the principle of meta-learning. Specifically, MoH leverages LLMs to iteratively refine a meta-optimizer that autonomously constructs diverse heuristic-optimizers through (self-)invocation, thereby eliminating the reliance on a predefined EC heuristic-optimizer. These constructed heuristic-optimizers subsequently evolve heuristics for downstream tasks, enabling broader heuristic exploration. Moreover, MoH employs a multi-task training scheme to promote its generalization capability. Experiments on classic COPs demonstrate that MoH constructs an effective and interpretable meta-optimizer, achieving state-of-the-art performance across various downstream tasks, particularly in cross-size settings.

Diffusion Large Language Models (dLLMs) have emerged as a promising alternative to autoregressive (AR) LLMs for text generation, with the potential to decode multiple tokens in a single iteration. However, none of the existing open-source dLLMs have achieved superior inference speed over AR LLMs of similar size. This paper breaks this barrier based on a simple and effective strategy named discrete diffusion forcing (D2F). D2F equips dLLMs with two key capabilities: (1) block-wise autoregressive generation to enable KV cache utilization; (2) prediction of following tokens without requiring completion of prior blocks for inter-block parallel decoding. In this way, the vanilla dLLMs are refurbished into an AR-diffusion hybrid paradigm for efficient inference. D2F can be implemented with an asymmetric distillation process based on pre-trained dLLMs to achieve rapid convergence.We further propose a pipelined parallel decoding algorithm, which enables a trade-off between efficiency and efficacy. Empirically, D2F dLLMs achieve more than $\mathbf{2.5\times}$ inference speed than LLaMA3 and Qwen2.5 on GSM8K. Compared to the vanilla dLLMs like LLaDA and Dream, the acceleration can be more than $\mathbf{50\times}$ while maintaining comparable output quality.

We address the challenge of efficient auto-regressive generation in sequence prediction models by introducing FutureFill—a general-purpose fast generation method for any sequence prediction algorithm based on convolutional operators. FutureFill reduces generation time from quadratic to quasilinear in the context length. Moreover, when generating from a prompt, it requires a prefill cache whose size grows only with the number of tokens to be generated—often much smaller than the caches required by standard convolutional or attention‐based models. We validate our theoretical claims with language modeling experiments and demonstrate substantial efficiency gains when generating from a deep convolutional sequence prediction model.

Eigenvalue problems are among the most important topics in many scientific disciplines. With the recent surge and development of machine learning, neural eigenvalue methods have attracted significant attention as a forward pass of inference requires only a tiny fraction of the computation time compared to traditional solvers. However, a key limitation is the requirement for large amounts of labeled data in training, including operators and their eigenvalues. To tackle this limitation, we propose a novel method, named **S**orting **C**hebyshev **S**ubspace **F**ilter (**SCSF**), which significantly accelerates eigenvalue data generation by leveraging similarities between operators---a factor overlooked by existing methods. Specifically, SCSF employs truncated fast Fourier transform (FFT) sorting to group operators with similar eigenvalue distributions and constructs a Chebyshev subspace filter that leverages eigenpairs from previously solved problems to assist in solving subsequent ones, reducing redundant computations. To the best of our knowledge, SCSF is the first method to accelerate eigenvalue data generation. Experimental results show that SCSF achieves up to a $3.5\times$ speedup compared to various numerical solvers.

Large language models (LLMs) are increasingly used to assist scientists across diverse workflows. A key challenge is generating high-quality figures from textual descriptions, often represented as TikZ programs that can be rendered as scientific images. Prior research has proposed a variety of datasets and modeling approaches for this task. However, existing datasets for Text-to-TikZ are too small and noisy to capture the complexity of TikZ, causing mismatches between text and rendered figures. Moreover, prior approaches rely solely on supervised fine-tuning (SFT), which does not expose the model to the rendered semantics of the figure, often resulting in errors such as looping, irrelevant content, and incorrect spatial relations. To address these issues, we construct DaTikZ-V4, a dataset more than four times larger and substantially higher in quality than DaTikZ-V3, enriched with LLM-generated figure descriptions. Using this dataset, we train TikZilla, a family of small open-source Qwen models (3B and 8B) with a two-stage pipeline of SFT followed by reinforcement learning (RL). For RL, we leverage an image encoder trained via inverse graphics to provide semantically faithful reward signals. Extensive human evaluations with over 1,000 judgments show that TikZilla improves by 1.5-2 points over its base models on a 5-point scale, surpasses GPT-4o by 0.5 points, and matches GPT-5 in the image-based evaluation, while operating at much smaller model sizes. Code, data, and models will be made available.

We introduce ARPG, a novel visual Autoregressive model that enables Randomized Parallel Generation, addressing the inherent limitations of conventional raster-order approaches, which hinder inference efficiency and zero-shot generalization due to their sequential, predefined token generation order. Our key insight is that effective random-order modeling necessitates explicit guidance for determining the position of the next predicted token. To this end, we propose a novel decoupled decoding framework that decouples positional guidance from content representation, encoding them separately as queries and key-value pairs. By directly incorporating this guidance into the causal attention mechanism, our approach enables fully random-order training and generation, eliminating the need for bidirectional attention. Consequently, ARPG readily generalizes to zero-shot tasks such as image in-painting, out-painting, and resolution expansion. Furthermore, it supports parallel inference by concurrently processing multiple queries using a shared KV cache. On the ImageNet-1K 256 benchmark, our approach attains an FID of 1.83 with only 32 sampling steps, achieving over a 30 times speedup in inference and and a 75 percent reduction in memory consumption compared to representative recent autoregressive models at a similar scale.

Video-conditioned 4D shape generation aims to recover time-varying 3D geometry and view-consistent appearance directly from an input video. In this work, we introduce a native video-to-4D shape generation framework that synthesizes a single dynamic 3D representation end-to-end from the video. Our framework introduces three key components based on large-scale pre-trained 3D models: (i) a temporal attention that conditions generation on all frames while producing a time-indexed dynamic representation; (ii) a time-aware point sampling and 4D latent anchoring that promote temporally consistent geometry and texture; and (iii) noise sharing across frames to enhance temporal stability. Our method accurately captures non-rigid motion, volume changes, and even topological transitions without per-frame optimization. Across diverse in-the-wild videos, our method improves robustness and perceptual fidelity and reduces failure modes compared with the baselines.

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs propose can often be challenging to make, and are almost never compatible with automated synthesis approaches. To better enable the discovery of functional small molecules, LLMs need to learn a new molecular language that is more effective in predicting properties and inherently synced with automated synthesis technology. Current molecule LLMs are limited by representing molecules based on atoms. In this paper, we argue that just like tokenizing texts into meaning-bearing (sub-)word tokens instead of characters, molecules should be tokenized at the level of functional building blocks, i.e., parts of molecules that bring unique functions and serve as effective building blocks for real-world automated laboratory synthesis. This motivates us to propose mCLM, a modular Chemical-Language Model that comprises a bilingual language model that understands both natural language descriptions of functions and molecular blocks. mCLM front-loads synthesizability considerations while improving the predicted functions of molecules in a principled manner. Experiments on 430 FDA-approved drugs showed that mCLM is capable of significantly improving chemical functions critical to determining drug potentials. mCLM, with only 3B parameters, also achieves improvements in synthetic accessibility relative to 7 other leading generative AI methods including GPT-5. When tested on 122 out-of-distribution medicines using only building blocks/tokens that are compatible with automated modular synthesis, mCLM outperforms all baselines in property scores and synthetic accessibility. mCLM can also reason on multiple functions and iteratively self-improve to rescue drug candidates that failed late in clinical trials (“fallen angels”).

Image autoregressive models (IARs) have recently demonstrated remarkable capabilities in visual content generation, achieving photorealistic quality and rapid synthesis through the next-token prediction paradigm adapted from large language models. As these models become widely accessible, robust data provenance is required to reliably trace IAR-generated images to the source model that synthesized them. This is critical to prevent the spread of misinformation, detect fraud, and attribute harmful content. We find that although IAR-generated images often appear visually identical to real images, their generation process introduces characteristic patterns in their outputs, which serves as a reliable provenance signal for the generated images. Leveraging this, we present a post-hoc framework that enables the robust detection of such patterns for provenance tracing. Notably, our framework does not require modifications of the generative process or outputs. Thereby, it is applicable in contexts where prior watermarking methods cannot be used, such as for generated content that is already published without additional marks and for models that do not integrate watermarking. We demonstrate the effectiveness of our approach across a wide range of IARs, highlighting its high potential for robust data provenance tracing in autoregressive image generation.

Reward models are key to language model post-training and inference pipelines. Conveniently, recent work showed that every language model defines an implicit reward model (IM-RM), without requiring any architectural changes. However, such IM-RMs tend to generalize worse, especially out-of-distribution, compared to explicit reward models (EX-RMs) that apply a dedicated linear head over the hidden representations of a language model. The existence of a generalization gap is puzzling, as EX-RMs and IM-RMs are nearly identical. They can be trained using the same data, loss function, and language model, and differ only in how the reward is computed. Toward a fundamental understanding of the implicit biases underlying different reward model types, we investigate the root cause of this gap. Our main finding, backed by theory and experiments, is that IM-RMs rely more heavily on superficial token-level cues. Consequently, they often generalize worse than EX-RMs under token-level distribution shifts, as well as in-distribution. Furthermore, we provide evidence against alternative hypotheses for the generalization gap. Most notably, we challenge the claim that IM-RMs struggle in tasks where generation is harder than verification because they can operate both as a verifier and a generator. Overall, our results highlight that seemingly minor design choices can substantially impact the generalization behavior of reward models.

Designing system algorithms remains challenging, where the discontinuous nature of the solution space often forces system engineers to rely on generic heuristics at the expense of performance. We study whether LLMs can practically drive algorithm generation, and find that they are biased towards well-known generic designs, rather than making the creative leaps needed to navigate the discontinuous solution space. To address this limitation, we introduce MetaMuse, a framework for creative ideation built on three self-reflection principles: (1) quantifying solution diversity and usefulness in measurable performance space, rather than abstract idea space, (2) steering ideation through external stimuli, rather than internal randomness, and (3) constructing executable solutions using waypoint reasoning, rather than free-form chain-of-thought. Extensive evaluation shows that MetaMuse can generate high-performing solutions for two critical problems at a global cloud provider: cache replacement (reducing cache misses by up to 35.76%) and online bin packing (reducing bin usage by up to 30.93%).

Masked Autoregressive (MAR) models promise better efficiency in visual generation than continuous autoregressive (AR) models for the ability of parallel generation, yet their acceleration potential remains constrained by the modeling complexity of spatially correlated visual tokens in a single step. To address this limitation, we introduce Generation then Reconstruction (GtR), a training-free hierarchical sampling strategy that decomposes generation into two stages: structure generation establishing global semantic scaffolding, followed by detail reconstruction efficiently completing remaining tokens. Assuming that it is more difficult to create an image from scratch than to complement images based on a basic image framework, GtR is designed to achieve acceleration by computing the reconstruction stage quickly while maintaining the generation quality by computing the generation stage slowly. Moreover, observing that tokens on the details of an image often carry more semantic information than tokens in the salient regions, we further propose Frequency-Weighted Token Selection (FTS) to offer more computation budget to tokens on image details, which are localized based on the energy of high frequency information. Extensive experiments on ImageNet class-conditional and text-to-image generation demonstrate 3.72$\times$ speedup on MAR-H while maintaining comparable quality (e.g., FID: 1.59, IS: 304.4 vs. original 1.59, 299.1), substantially outperforming existing acceleration methods across various model scales and generation tasks. Our codes have been released in supplementary materials and will be released on Github.

Memory and computation remain core bottlenecks in long-horizon LLM inference due to the quadratic cost of self-attention and the ever-growing key-value (KV) cache. Existing strategies for memory-bounded inference, such as quantization, offloading, or heuristic KV eviction, either incur high orchestration costs or rely on unreliable attention-based proxies of importance. We propose TRIM-KV, a novel approach that learns each token’s intrinsic importance at creation time via a lightweight retention gate. Each gate predicts a scalar retention score that decays over time, reflecting the long-term utility of the token for a specific layer and head. Tokens with low scores are evicted when the memory budget is exceeded, ensuring that the cache always contains the most critical tokens. TRIM-KV is trained efficiently through distillation from a frozen LLM combined with a capacity loss, requiring only gate fine-tuning and adding negligible inference overhead. Across mathematical reasoning (GSM8K, MATH-500, AIME24), procedural generation (LongProc), and conversational long-memory benchmarks (LongMemEval), TRIM-KV consistently outperforms strong eviction and learnable retrieval baselines, especially in low-memory regimes. Remarkably, it even surpasses full-cache models in some settings, showing that selective retention can serve as a form of regularization, suppressing noise from uninformative tokens. Qualitative analyses further reveal that learned retention scores align with human intuition, naturally recovering heuristics such as sink tokens, sliding windows, and gist compression without explicit design. Beyond efficiency, retention scores provide insights into layer- and head-specific roles, suggesting a new path toward LLM interpretability.

Recent progress in autonomous code generation has fueled excitement around AI agents capable of accelerating scientific discovery by running experiments. However, there is currently no benchmark that evaluates whether such agents can implement scientific ideas when given varied amounts of code as a starting point, interpolating between reproduction (running code) and from-scratch replication (fully re-implementing and running code). We introduce AutoExperiment, a benchmark that evaluates AI agents’ ability to implement and run machine learning experiments based on natural language descriptions in research papers. In each task, agents are given a research paper, a codebase with key functions masked out, and a command to run the experiment. The goal is to generate the missing code, execute the experiment in a sandboxed environment, and reproduce the results. AutoExperiment scales in difficulty by varying the number of missing functions $n$, ranging from partial reproduction to full replication. We evaluate state-of-the-art agents and find that performance degrades rapidly as $n$ increases. Agents that can dynamically interact with the environment (e.g. to debug their code) can outperform agents in fixed ``agentless'' harnesses, and there exists a significant gap between single-shot and multi-trial success rates (Pass@1 vs. Pass@5), motivating verifier approaches to our benchmark. Our findings highlight critical challenges in long-horizon code generation, context retrieval, and autonomous experiment execution, establishing AutoExperiment as a new benchmark for evaluating progress in AI-driven scientific experimentation. Our data and code are open-sourced at https://github.com/j1mk1m/AutoExperiment.

Reinforcement learning with verifiable rewards (RLVR) has advanced the reasoning capabilities of large language models. Howerer, existing methods rely solely on outcome rewards, without explicitly optimizing verification or leveraging reliable signals from realistic environments, leading to unreliable self-verification and limited test-time scaling. To address this, we widen the verification–generation asymmetry by explicitly optimizing self-verification, making it a reliable driver of deeper test-time scaling. We introduce ReVeal, a multi-turn Reinforcement learning framework that evolves code generation through self-Verification and tool-based evaluation. ReVeal structures long-horizon reasoning as iterative generation–verification turns and incorporates TAPO for turn-level credit assignment, fostering the co-evolution of code and test generation. At inference, this strengthened self-verification enables the model to use self-constructed tests and tool feedback to continuously evolve code for 20+ turns on LiveCodeBench despite training on only three. It also significantly improves Pass@k, indicating stronger exploration that expands the reasoning boundaries of the base model. These findings highlight the promise of ReVeal as a scalable paradigm for RL training and test-time scaling, paving the way for more robust and autonomous AI agents.

Neural combinatorial optimization (NCO) has long been anchored in paradigms like solution construction or improvement that treat the solution as a monolithic reference, squandering the rich local decision patterns embedded in high-quality solutions. Inspired by self-supervised pretraining breakthroughs in language and vision, where simple yet powerful paradigms like next-token prediction enable scalable learning, we ask: \textit{Can combinatorial optimization adopt such a fundamental training paradigm to enable effective and scalable representation learning?} We introduce MaskCO, a masked generation approach that reframes learning to optimize as solution-level self-supervised learning on given reference solutions. By strategically masking portions of optimal solutions and training models to recover the missing content, MaskCO turns a single (instance, solution) pair into hundreds of (instance, partial solution) pairs, encouraging the model to internalize fine-grained, localized decision patterns. For inference, we propose a mask-and-reconstruct procedure that naturally leverages the training objective to implement a local-search-like refinement: each iteration masks certain variables and reconstructs through masked generation, progressively improving the current solution. We also find that the learned representations readily transfer to alternative inference routines and facilitate effective fine-tuning in other models. Experimental results demonstrate that masked generation serves as a universal learning objective across multiple CO problems, redefining how solutions are learned, refined, and scaled. Compared to previous state-of-the-art neural solvers, MaskCO achieves remarkable performance improvements, exceeding 99\% in optimality gap reduction, along with a 10x speedup on the Travelling Salesman Problem (TSP).

This paper presents Omni-View, which extends the unified multimodal understanding and generation to 3D scenes based on multiview images, exploring the principle that ``generation facilitates understanding". Consisting of understanding model, texture module, and geometry module, Omni-View jointly models scene understanding, novel view synthesis, and geometry estimation, enabling synergistic interaction between 3D scene understanding and generation tasks. By design, it leverages the spatiotemporal modeling capabilities of its texture module responsible for appearance synthesis, alongside the explicit geometric constraints provided by its dedicated geometry module, thereby enriching the model’s holistic understanding of 3D scenes. Trained with a two-stage strategy, Omni-View achieves a state-of-the-art score of 55.4 on the VSI-Bench benchmark, outperforming existing specialized 3D understanding models, while simultaneously delivering strong performance in both novel view synthesis and 3D scene generation.