ICLR 2026 Papers

Audio inpainting seeks to restore missing segments in degraded recordings. Previous diffusion-based methods exhibit impaired performance when the missing region is large. We introduce the first approach that applies discrete diffusion over tokenized music representations from a pre-trained audio tokenizer, enabling stable and semantically coherent restoration of long gaps. Our method further incorporates two training approaches: a derivative-based regularization loss that enforces smooth temporal dynamics, and a span-based absorbing transition that provides structured corruption during diffusion. Experiments on the MusicNet and MAESTRO datasets with gaps up to 750ms show that our approach consistently outperforms strong baselines across range of gap lengths, for gaps of 150ms and above. This work advances musical audio restoration and introduces new directions for discrete diffusion model training. Visit our project page for examples and code.

The local structure of a protein strongly impacts its function and interactions with other molecules. Representing local biomolecular environments remains a key challenge while applying machine learning approaches over protein structures. The structural and chemical variability of these environments makes them challenging to model, and performing representation learning on these objects remains largely under-explored. In this work, we propose representations for local protein environments that leverage intermediate features from machine learning force fields (MLFFs). We extensively benchmark state-of-the-art MLFFs—comparing their performance across latent spaces and downstream tasks—and show that their embeddings capture local structural (e.g., secondary motifs) and chemical features (e.g., amino acid identity and protonation state), organizing protein environments into a structured manifold. We show that these representations enable zero-shot generalization and transfer across diverse downstream tasks. As a case study, we build a physics-informed, uncertainty-aware chemical shift predictor that achieves state-of-the-art accuracy in biomolecular NMR spectroscopy. Our results establish MLFFs as general-purpose, reusable representation learners for protein modeling, opening new directions in representation learning for structured physical systems.

Federated Learning (FL) has emerged as a promising paradigm for privacy-preserving collaborative learning, yet data heterogeneity remains a critical challenge. While existing methods achieve progress in addressing data heterogeneity for participating clients, they fail to generalize to non-participating clients with in-domain distribution shifts and resource constraints. To mitigate this issue, we present HyperFedZero, a novel method that dynamically generates specialized models via a hypernetwork conditioned on distribution-aware embeddings. Our approach explicitly incorporates distribution-aware inductive biases into the model's forward pass, extracting robust distribution embeddings using a NoisyEmbed-enhanced extractor with a Balancing Penalty, effectively preventing feature collapse. The hypernetwork then leverages these embeddings to generate specialized models chunk-by-chunk for non-participating clients, ensuring adaptability to their unique data distributions. Extensive experiments on multiple datasets and models demonstrate HyperFedZero's remarkable performance, surpassing competing methods consistently with minimal computational, storage, and communication overhead. Moreover, ablation studies and visualizations further validate the necessity of each component, confirming meaningful adaptations and validating the effectiveness of HyperFedZero.

Building reliable computer-use agents requires grounding: accurately connecting natural language instructions to the correct on-screen elements. While large datasets exist for web and mobile interactions, high-quality resources for desktop environments are limited. To address this gap, we introduce GroundCUA, a large-scale desktop grounding dataset built from expert human demonstrations. It covers 87 applications across 12 categories and includes 56K screenshots, with every on-screen element carefully annotated for a total of over 3.56M human-verified annotations. From these demonstrations, we generate diverse instructions that capture a wide range of real-world tasks, providing high-quality data for model training. Using GroundCUA, we develop the GroundNext family of models that map instructions to their target UI elements. At both 3B and 7B scales, GroundNext achieves state-of-the-art results across five benchmarks using supervised fine-tuning, while requiring less than one-tenth the training data of prior work. Reinforcement learning post-training further improves performance. These results demonstrate the critical role of high-quality, expert-driven datasets in advancing general-purpose computer-use agents.

Diffusion and flow-based models have enabled significant progress in generation tasks across various modalities and have recently found applications in predictive learning. However, unlike typical generation tasks that encourage sample diversity, predictive learning entails different sources of stochasticity and requires sampling consistency aligned with the ground-truth trajectory, which is a limitation we empirically observe in diffusion models. We argue that a key bottleneck in learning sampling-consistent predictive diffusion models lies in suboptimal predictive ability, which we attribute to the entanglement of condition understanding and target denoising within shared architectures and co-training schemes. To address this, we propose **Foresight Diffusion (ForeDiff)**, a framework for predictive diffusion models that improves sampling consistency by decoupling condition understanding from target denoising. ForeDiff incorporates a separate deterministic predictive stream to process conditioning inputs independently of the denoising stream, and further leverages a pretrained predictor to extract informative representations that guide generation. Extensive experiments on robot video prediction and scientific spatiotemporal forecasting show that ForeDiff improves both predictive accuracy and sampling consistency over strong baselines, offering a promising direction for predictive diffusion models.

We **color-coded** the added changes to the **paper** and **Appendix** for the comfort of our reviewers. Computer-Use Agents (CUAs) are an increasingly deployed class of agents that take actions on GUIs to accomplish user goals. In this paper, we show that CUAs consistently exhibit *Blind Goal-Directedness* (BGD): a bias to pursue goals regardless of feasibility, safety, reliability, or context. We characterize three prevalent patterns of BGD: (i) lack of contextual reasoning, (ii) assumptions and decisions under ambiguity, and (iii) contradictory or infeasible goals. We develop BLIND-ACT, a benchmark of 90 tasks capturing these three patterns. Built on OSWorld, BLIND-ACT provides realistic environments and employs LLM-based judges to evaluate agent behavior, achieving 93.75% agreement with human annotations. We use BLIND-ACT to evaluate nine frontier models, including Claude Sonnet and Opus 4, Computer-Use-Preview, and GPT-5, observing high average BGD rates (80.8%) across them. We show that BGD exposes subtle risks that arise even when inputs are not directly harmful. While prompting-based interventions lower BGD levels, substantial risk persists, highlighting the need for stronger training- or inference-time interventions. Qualitative analysis reveals observed failure modes: execution-first bias (focusing on *how* to act over *whether* to act), thought–action disconnect (execution diverging from reasoning), and request-primacy (justifying actions due to user request). Identifying BGD and introducing BLIND-ACT establishes a foundation for future research on studying and mitigating this fundamental risk and ensuring safe CUA deployment.

Large Language Models (LLMs) can compose poetry, but how far are they from human poets? In this paper, we introduce POEMetric, the first comprehensive framework for poetry evaluation, examining 1) basic instruction-following abilities in generating poems according to a certain form and theme, 2) advanced abilities of showing creativity, lexical diversity, and idiosyncrasy, evoking emotional resonance, and using imagery and literary devices, and 3) general appraisal of the overall poem quality and estimation of authorship. We curated a human poem dataset - 203 English poems of 7 fixed forms annotated with meter, rhyme patterns and themes - and experimented with 30 LLMs for poetry generation based on the same forms and themes of the human data, totaling 6,090 LLM poems. Based on POEMetric, we assessed the performance of both human poets and LLMs through rule-based evaluation and LLM-as-a-judge, whose results were validated by human experts. Results show that, though the top model achieved high form accuracy (4.26 out of 5.00, with Gemini-2.5-Pro as a judge; same below) and theme alignment (4.99), all models failed to reach the same level of advanced abilities as human poets, who achieved unparalleled creativity (4.02), idiosyncrasy (3.95), emotional resonance (4.06), and skillful use of imagery (4.49) and literary devices (4.67). Humans also defeated the best-performing LLM in overall poem quality (4.22 vs. 3.20). As such, poetry generation remains a formidable challenge for LLMs.

Classifier-free Guidance (CFG) is a widely used technique in modern diffusion models for generating high-quality samples. However, through an empirical analysis on both Gaussian mixture models with closed-form solutions and real-world data distributions, we observe a discrepancy between the suboptimal results produced by CFG and the ground truth. The model's excessive reliance on these suboptimal predictions often leads to low fidelity and semantic incoherence. To address this issue, we first empirically demonstrate that the model's suboptimal predictions can be effectively refined using sub-networks of the model itself, without requiring additional training or the integration of external modules. Building on this insight, we propose **$S^2$-Guidance ($S$tochastic $S$elf-Guidance)**, a novel method that leverages stochastic block-dropping during the denoising process to construct sub-networks. This approach effectively guides the model away from potential low-quality predictions, thereby improving sample quality. Extensive qualitative and quantitative experiments across multiple standard benchmarks for text-to-image and text-to-video generation tasks demonstrate that **$S^2$-Guidance** delivers superior performance, consistently surpassing CFG and other advanced guidance strategies. Our code will be released.

Model collapse occurs when generative models degrade after repeatedly training on their own synthetic outputs. We study this effect in overparameterized linear regression in a setting where each iteration mixes fresh real labels with synthetic labels drawn from the model fitted in the previous iteration. We derive precise generalization error formulae for minimum-$\ell_2$-norm interpolation and ridge regression under this iterative scheme. Our analysis reveals intriguing properties of the optimal mixing weight that minimizes long-term prediction error and provably prevents model collapse. For instance, in the case of min-$\ell_2$-norm interpolation, we establish that the optimal real-data proportion converges to the reciprocal of the golden ratio for fairly general classes of covariate distributions. Previously, this property was known only for ordinary least squares, and additionally in low dimensions. For ridge regression, we further analyze two popular model classes -- the random-effects model and the spiked covariance model -- demonstrating how spectral geometry governs optimal weighting. In both cases, as well as for isotropic features, we uncover that the optimal mixing ratio should be at least one-half, reflecting the necessity of favoring real-data over synthetic. We study three additional settings: (i) where real data is fixed and fresh labels are not obtained at each iteration, (ii) where covariates vary across iterations but fresh real labels are available each time, and (iii) where covariates vary with time but only a fraction of them receive fresh real labels at each iteration. Across these diverse settings, we characterize when model collapse is inevitable and when synthetic data improves learning. We validate our theoretical results with extensive simulations.

The performance of an LLM depends heavily on the relevance of its training data to the downstream evaluation task. However, in practice, we do not have fine-grained knowledge of the data in the evaluation task (e.g., conversations between an LLM and a user are end-to-end encrypted). Hence, it is unclear what data is relevant for fine-tuning the LLM. Instead, we can only deploy the LLM on the unseen task to gather multiple rounds of coarse, noisy feedback on how well the model performs (e.g., user ratings). Our paper presents DUET, a novel global-to-local algorithm that optimizes training data mixtures by interleaving data selection with Bayesian optimization to exploit coarse and noisy feedback from a downstream evaluation task. DUET is flexible enough to incorporate different data selection methods, each with different performance-compute tradeoffs. By analyzing DUET's cumulative regret, we theoretically show that DUET converges to the optimal training data mixture even without any fine-grained data information from an unseen task. Finally, our experiments across a variety of language tasks demonstrate that DUET attains substantial performance improvement over existing data selection and mixing methods in the unseen-task setting. Our anonymized code can be found at https://github.com/pmsdapfmbf/DUET.

Chain-of-Thought (CoT) has emerged as an effective paradigm to enhance the reasoning ability of large language models (LLMs) in complex tasks. However, existing approaches still face two major challenges: (1) the lack of a global mechanism to integrate and interact across diverse reasoning hypotheses, and (2) the absence of structured analysis techniques to filter redundancy and extract salient reasoning features. To address these challenges, we propose GHS-TDA (Global Hypothesis Space with Topological Data Analysis), a two-stage reasoning framework that achieves synergistic enhancement through global information integration and topological feature analysis. Specifically, (i) Global Hypothesis Space (GHS) constructs a semantically enriched global hypothesis graph via agenda-driven multi-agent interactions, integrating diverse hypotheses and their semantic relations; (ii) Topological Data Analysis (TDA) applies persistent homology to extract multi-scale topological features, identify stable connected components and self-consistent loops, and derive a redundancy-free reasoning skeleton chain. GHS-TDA preserves reasoning diversity while leveraging topological stability to achieve self-aware convergence, ultimately producing high-confidence and interpretable reasoning paths. Experimental results show that GHS-TDA consistently outperforms existing methods across multiple benchmark datasets, demonstrating its effectiveness and competitiveness in complex reasoning scenarios.

The rapid growth of high-resolution, meticulously crafted AI-generated images poses a significant challenge to existing detection methods, which are often trained and evaluated on low-resolution, automatically generated datasets that do not align with the complexities of high-resolution scenarios. A common practice is to resize or center-crop high-resolution images to fit standard network inputs. However, without full coverage of all pixels, such strategies risk either obscuring subtle, high-frequency artifacts or discarding information from uncovered regions, leading to input information loss. In this paper, we introduce the **H**igh-Resolution **D**etail-**A**ggregation Network (**HiDA-Net**), a novel framework that ensures no pixel is left behind. We use the Feature Aggregation Module (FAM), which fuses features from multiple full-resolution local tiles with a down-sampled global view of the image. These local features are aggregated and fused with global representations for final prediction, ensuring that native-resolution details are preserved and utilized for detection. To enhance robustness against challenges such as localized AI manipulations and compression, we introduce Token-wise Forgery Localization (TFL) module for fine-grained spatial sensitivity and JPEG Quality Factor Estimation (QFE) module to disentangle generative artifacts from compression noise explicitly. Furthermore, to facilitate future research, we introduce **HiRes-50K**, a new challenging benchmark consisting of **50,568** images with up to **64 megapixels**. Extensive experiments show that HiDA-Net achieves state-of-the-art, increasing accuracy by over **13%** on the challenging Chameleon dataset and **8%** on our HiRes-50K.

Large Language Models have demonstrated superior reasoning capabilities by generating step-by-step reasoning in natural language before deriving the final answer. Recently, Geiping et al. introduced 3.5B-Huginn as an alternative to this paradigm, a depth-recurrent Transformer that increases computational depth per token by reusing a recurrent block in latent space. Despite its performance gains with increasing recurrences, this approach is inadequate for tasks demanding exploration and adaptivity, a limitation arising from its single, chain-like propagation mechanism. To address this, we propose a novel dynamic multi-branches routing approach for Huginn, termed as Mixture-of-Depth-Recurrent (MoDr) Transformer, which enables effective exploration of the solution space by shifting linear latent reasoning into a LoRA-based multi-branch dynamic relay mode with a learnable hard-gate routing. Meanwhile, we introduce an auxiliary-loss-free load balancing strategy to mitigate the potential routing collapse. Our empirical results reveal that MoDr achieves average accuracy improvements of +7.2% and +2.48% over the original Huginn model and its fine-tuned variant, respectively, across various mathematical reasoning benchmarks and improvements of +21.21% and +1.52% on commonsense reasoning benchmarks.

As increasingly large pre-trained models are released, deploying them on edge devices for privacy-preserving applications requires effective compression. Recent works combine quantization with the fine-tuning of high-precision LoRA adapters, which can substantially reduce model size while mitigating the accuracy loss from quantization. However, edge devices have inherently heterogeneous capabilities, while performing configuration-wise fine-tuning for every quantization setting is computationally prohibitive. In this paper, we propose CoA-LoRA, a method that dynamically adjusts the LoRA adapter to arbitrary quantization configurations (i.e., the per-layer bit-width choices of a pre-trained model) without requiring repeated fine-tuning. This is accomplished via a configuration-aware model that maps each configuration to its low-rank adjustments. The effectiveness of this model critically depends on the training configuration set, a collection of configurations chosen to cover different total bit-width budgets. However, constructing a high-quality configuration set is non-trivial. We therefore design a Pareto-based configuration search that iteratively optimizes the training configuration set, yielding more precise low-rank adjustments. Our experiments demonstrate that, unlike the state-of-the-art methods that require fine-tuning a separate LoRA adapter for each configuration, CoA-LoRA incurs no additional time cost while achieving comparable or even superior performance to those methods.

Proper Orthogonal Decomposition (POD) is a cornerstone reduced-order modeling technique for accelerating the solution of partial differential equations (PDEs) by extracting energy-optimal orthogonal bases. However, POD's inherent linear assumption limits its expressive power for complex nonlinear dynamics, and its snapshot-based fixed bases generalize poorly to unseen scenarios. Meanwhile, emerging deep learning solvers have explored integrating decomposition architectures, yet their purely data-driven nature lacks essential physical priors and leads to modal collapse, where decomposed modes lose discriminative power. To address these challenges, we revisit POD from an information-theoretic perspective. We theoretically establish that POD's classical energy-maximization criterion is, in essence, a principle of maximizing mutual information. Guided by this insight, we propose OrthoSolver, a neural POD framework that generalizes this core information-theoretic principle to the nonlinear domain. OrthoSolver iteratively and adaptively extracts a set of compact and expressive nonlinear basis modes by directly maximizing their mutual information with the data field. Furthermore, an orthogonality regularization is imposed to preserve the diversity of the learned modes and effectively mitigate mode collapse. Extensive experiments on seven PDE benchmarks demonstrate that OrthoSolver consistently outperforms state-of-the-art deep learning baselines.

Computer-use agents (CUAs) hold the promise of performing a wide variety of general tasks, but current evaluations have primarily focused on simple scenarios. It therefore remains unclear whether such generalist agents can automate more sophisticated and specialized work such as software engineering (SWE). To investigate this, we introduce Programming with Pixels (PwP), the first comprehensive computer-use environment for software engineering, where agents visually control an IDE to perform diverse software engineering tasks. To enable holistic evaluation, we also introduce PwP-Bench, a benchmark of 15 existing and new software-engineering tasks spanning multiple modalities, programming languages, and skillsets. We perform an extensive evaluation of state-of-the-art open-weight and closed-weight CUAs and find that when interacting purely visually, they perform significantly worse than specialized coding agents. However, when the same CUAs are given direct access to just two APIs—file editing and bash operations—performance jumps, often reaching the levels of specialized agents despite having a task-agnostic design. Furthermore, when given access to additional IDE tools via text APIs, all models show further gains. Our analysis shows that current CUAs fall short mainly due to limited visual grounding and the inability to take full advantage of the rich environment, leaving clear room for future improvements. PwP establishes software engineering as a natural domain for benchmarking whether generalist computer-use agents can reach specialist-level performance on sophisticated tasks.

Concept Bottleneck Models (CBMs) achieve interpretability by interposing a human-understandable concept layer between perception and label prediction. The foundation of CBMs lies in the many-to-many mapping that translates high-dimensional visual features to a set of discrete concepts. However, we identify a critical and pervasive challenge that undermines this process: \emph{representational collapse}, where visual patch features degenerate into a low-rank subspace during training, severely degrading the quality of learned concept activation vectors, thus hindering both model interpretability and downstream performance. To address these issues, we propose Implicit Vector Quantization (IVQ), a lightweight regularizer that maintains high-rank, diverse representations throughout training. Rather than imposing a hard bottleneck via direct quantization, IVQ learns a codebook prior that anchors semantic information in visual features, allowing it to act as a proxy objective. To further exploit these high-rank concept-aware features, we propose Magnet Attention, which dynamically aggregates patch-level features into visual concept prototypes, explicitly modeling the many-to-many vision–concept correspondence. Extensive experimental results show that our approach effectively prevents representational collapse and achieves state-of-the-art performance on eight diverse benchmarks. Our experiments further probe the low-rank phenomenon in representational collapse, finding that IVQ mitigates the information bottleneck and yields cross-modal representations with clearer, more interpretable consistency.

Recent 3D generative models produce high-quality textures for 3D mesh objects. However, they commonly rely on the heavy assumption that input 3D meshes are accompanied by manual mesh parameterization (UV mapping), a manual task that requires both technical precision and artistic judgment. Industry surveys show that this process often accounts for a significant share of asset creation, creating a major bottleneck for 3D content creators. Moreover, existing automatic methods often ignore two perceptually important criteria: (1) semantic awareness (UV charts should align semantically similar 3D parts across shapes) and (2) visibility awareness (cutting seams should lie in regions unlikely to be seen). To overcome these shortcomings and to automate the mesh parameterization process, we present an unsupervised differentiable framework that augments standard geometry-preserving UV learning with semantic- and visibility-aware objectives. For semantic-awareness, our pipeline (i) segments the mesh into semantic 3D parts, (ii) applies an unsupervised learned per-part UV-parameterization backbone, and (iii) aggregates per-part charts into a unified UV atlas. For visibility-awareness, we use ambient occlusion (AO) as an exposure proxy and back-propagate a soft differentiable AO-weighted seam objective to steer cutting seams toward occluded regions. By conducting qualitative and quantitative evaluations against state-of-the-art methods, we show that the proposed method produces UV atlases that better support texture generation and reduce perceptible seam artifacts compared to recent baselines. We will make our implementation code publicly available upon acceptance of the paper.

Reconstructing images seen by people from their fMRI brain recordings provides a non-invasive window into the human brain. Despite recent progress enabled by diffusion models, current methods often lack faithfulness to the actual seen images. We present ``Brain-IT'', a brain-inspired approach that addresses this challenge through a Brain Interaction Transformer (BIT), allowing effective interactions between clusters of functionally-similar brain-voxels. These functional-clusters are shared by all subjects, serving as building blocks for integrating information both within and across brains. All model components are shared by all clusters \& subjects, allowing efficient training with limited amount of data. To guide the image reconstruction, BIT predicts two complementary localized patch-level image features: (i) high-level semantic features which steer the diffusion model toward the correct semantic content of the image; and (ii) low-level structural features which help to initialize the diffusion process with the correct coarse layout of the image. BIT's design enables direct flow of information from brain-voxel clusters to localized image features. Through these principles, our method achieves image reconstructions from fMRI that faithfully reconstruct the seen images, and surpass current SotA approaches both visually and by standard objective metrics. Moreover, with only 1-hour of fMRI data from a new subject, we achieve results comparable to current methods trained on full 40-hour recordings.