ICML 2026 Papers

The analysis of Temporal Difference (TD) learning in the average-reward setting faces notable theoretical difficulties because the Bellman operator is not contractive with respect to any norm. This complicates standard analyses of stochastic updates that are effective in discounted settings. Although a considerable body of literature addresses these challenges, existing theoretical approaches come with limitations. We introduce a novel algorithm designed explicitly for policy evaluation in the average-reward setting, utilizing sampling from two Markovian trajectories. Our proposed method overcomes previous limitations by guaranteeing convergence to the unique solution of a properly defined projected Bellman equation. Notably, and in contrast to earlier work, our convergence analysis is uniformly applicable to both linear function approximation and tabular settings and does not involve explicit dimension-dependent terms in its convergence bounds. These results align with what is known to hold in the discounted setting. Furthermore, our algorithm achieves improved dependence on the problem's condition number, reducing the sample complexity from quartic, as in prior literature, to quadratic scaling, and thus matching the efficiency seen in the discounted setting.

Protein automodeling from cryo-EM density maps faces unique challenges in enforcing physicochemical validity and managing conformational heterogeneity. Current solvers are often limited to static predictions or require computationally intensive heuristic searches. We present CryoACE, an end-to-end framework that reconstructs precise atomic graphs for both homogeneous and heterogeneous structures. Our method features two key innovations: an atom-centric reconstruction paradigm, where density features are sampled directly at atomic coordinates and iteratively recycled to refine structures—replacing expensive voxel convolutions for efficient multimodal fusion—and a training-free guidance mechanism that leverages predicted local resolution priors to resolve dynamic ambiguity. Validated on a newly constructed high-quality dataset, CryoACE significantly outperforms existing baselines on static benchmarks and, for the first time, unveils atomic-level dynamic conformations on complex real-world datasets like EMPIAR-10345 without relying on pre-built static structures. We release our code, model weights, and dataset to facilitate future research.

Improving LLM performance on downstream tasks sometimes requires leveraging auxiliary datasets during post-training. In practice, however, developers face constraints on compute, labeling, and licensing costs that preclude using all available data, necessitating principled dataset-level selection. These constraints are increasingly shaped by dataset marketplaces, where data acquisition is governed by budgets and negotiation. We study dataset valuation as a subset selection problem during LLM post-training. Our goal is to identify and weight auxiliary datasets so as to maximize target task performance given constrained budgets. We first show that commonly used gradient alignment scores provide a reasonable yet incomplete valuation signal, as they ignore redundancy among datasets. To address this, we propose a scalable convex dataset-level valuation method based on kernel mean matching (KMM) in gradient space, which jointly accounts for alignment with the target task and redundancy across auxiliary datasets. Through extensive experiments across diverse post-training settings and tasks, we show that our approach consistently outperforms existing valuation baselines, achieving stronger performance with low computational overhead. Our results position dataset valuation as a practical decision tool for post-training data selection in market-constrained large language model settings.

Class imbalance poses a critical challenge in federated learning (FL), where underrepresented classes suffer from poor predictive performance yet cannot be addressed by standard centralized techniques due to privacy and heterogeneity constraints. We propose FedCGNM (Federated Class-Grouped Normalized Momentum), a client-side optimizer in FL that partitions classes into a small number of groups based on minimum within-group variance, maintains a momentum per group, normalizes each group momentum to unit length, and uses the summation of the normalized group momentums as an update direction. This design both equalizes gradient magnitude across majority and minority groups and mitigates the noise inherent in rare-class gradients. We further provide a theoretical convergence analysis explicitly accounting for time-varying resampling-rates. Additionally, to efficiently optimize these rates in small-client regimes, we introduce FedHOO, an X-armed-bandit (XAB) based algorithm that exploits federated parallelism that evaluates many combinations of two candidate rates per client at linear cost. Empirical evaluation on four public long-tailed benchmarks and a proprietary chip-defect dataset demonstrates that FedCGNM consistently outperforms baselines, with FedHOO yielding further gains in small-scale federations.

Modern enterprises generate vast streams of time series metrics when monitoring complex systems, known as observability data. Unlike conventional time series from domains such as climate, observability data are zero-inflated, highly stochastic, and exhibit minimal temporal structure. Despite their importance, observability datasets remain underrepresented in public benchmarks due to proprietary restrictions and privacy concerns. Existing datasets are often anonymized and normalized, removing scale information and limiting their use for tasks such as anomaly detection, root cause analysis, and multi-modal reasoning. To address this gap, we introduce TelecomTS, a large-scale observability dataset derived from a 5G telecommunications network. TelecomTS features heterogeneous, de-anonymized covariates with explicit absolute scale information and provides a diverse suite of downstream tasks, including anomaly detection, root cause analysis, and multi-modal question-answering. Benchmarking state-of-the-art time series, language, reasoning, and multi-modal foundation models reveals that existing approaches struggle with the abrupt, noisy, and high-variance dynamics characteristic of observability data. Our experiments further underscore the importance of preserving covariates’ absolute scale, emphasizing the need for foundation time series models that natively leverage scale information for practical real-world observability applications. The code is available at: \url{https://github.com/Ali-maatouk/TelecomTS}.

Distinguishing Large Language Model (LLM) generated text from human writing is a critical and difficult challenge. While LLMs are trained to write like humans, we hypothesize that this training leaves an indelible mark. LLMs develop a particularly strong aversion to token repetition very early in training. This bias persists as a ``Vestigial Heuristic'' (a developmental artifact) that is activated in LLM-generated text, separating LLM from human writing. To probe this phenomenon, we introduce Telescope Perplexity, a metric that evaluates the token repetition of the model, $P(s_i | s_{1:i})$. Our empirical investigation reveals that the Telescope Perplexity signature emerges early in pre-training, and Telescope Perplexity empirically enables highly effective zero-shot LLM detection. We show state-of-the-art or competitive performance across diverse datasets (including modern evaluation sets we introduce), reference models, and perturbation schemes with greater efficiency than other methods.

We introduce Convex Distance Operator Transport (CDOT), the first convex optimal transport framework that aligns distributions across heterogeneous domains by jointly preserving feature correspondence and intrinsic geometric structure. Specifically, CDOT employs an operator-based regularization that aligns aggregated distance structures by introducing distance and conditional expectation operators. Consequently, the proposed regularization improves the robustness to local geometric variations. We further prove that the resulting CDOT discrepancy is a valid pseudometric on the space of attributed compact metric-measure spaces. In addition, we characterize the relationship between CDOT and Gromov--Wasserstien (GW) through a new notion of dispersion gap, formally elucidating the geometric source of non-convexity in GW compared to the convexity of CDOT. In the finite-sample regime, we derive a non-asymptotic risk bound decomposed into optimization and statistical errors, establishing risk consistency under a globally convergent Frank--Wolfe algorithm. Experiments on synthetic point clouds, brain connectomes, and graph classification benchmarks demonstrate better performance over existing methods, with stable and reliable behavior in practice.

Recent studies have attempted to fine-tune time-series foundation models to enhance a target dataset's forecasting performance. However, these approaches proceed without a clear criterion for identifying complex datasets that require fine-tuning due to performance degradation in zero-shot forecasting. To distinguish datasets that are more challenging than standard benchmarks, we introduce data-driven temporal complexity and multichannel complexity. *Temporal complexity* captures the difficulty of identifying distinct patterns by quantifying spectral entropy in the frequency domain, while *multichannel complexity* captures cross-channel information flow that can impact predictive uncertainty. These metrics serve as *effective proxies for performance gains* achievable through fine-tuning. Based on the two metrics, we develop *Time-PEFT*, a parameter-efficient fine-tuning framework that incorporates a frequency adapter for top-$k$ filtering and a channel adapter for multichannel modeling. With the base variant of MOMENT as a backbone, *Time-PEFT* improves performance by up to 38\% over LoRA on complex datasets.

Large language models (LLMs) have demonstrated exceptional capabilities when trained within executable runtime environments, notably excelling at software engineering tasks through verified feedback loops. Yet, scalable and generalizable execution-grounded environments remain scarce, limiting progress in training more capable ML agents. We introduce CTF-Dojo, the first large-scale executable runtime tailored for training LLMs with verifiable feedback, featuring 658 fully functional Capture-The-Flag (CTF)-style challenges containerized in Docker with guaranteed reproducibility. To enable rapid scaling without manual intervention, we develop CTF-Forge, an automated pipeline that transforms publicly available artifacts into ready-to-use execution environments in minutes, eliminating weeks of expert configuration traditionally required. We trained LLM-based agents on just 486 high-quality, execution-verified trajectories from CTF-Dojo, achieving up to 11.6% absolute gains over strong baselines across three competitive benchmarks: InterCode-CTF, NYU CTF Bench, and Cybench. Our best-performing 32B model reaches 31.9% Pass@1, establishing a new open-weight state-of-the-art that rivals frontier models like DeepSeek-V3-0324 and Gemini-2.5-Flash. By framing CTF-style tasks as a benchmark for executable-agent learning, CTF-Dojo demonstrates that execution-grounded training signals are not only effective but pivotal in advancing high-performance ML agents without dependence on costly proprietary systems.

Understanding the capability bottlenecks of embodied multimodal large language models (MLLMs) is crucial for improvement. However, existing embodied benchmarks fail to provide actionable insights because they focus on task-level evaluation rather than discovering capability bottlenecks. To address this, we introduce BEAR, where we divide embodied tasks into 14 atomic skills for skill-level evaluation. BEAR comprises 4,469 interleaved image–video–text entries across 14 skills in 6 categories, ranging from low-level perception to high-level planning. We evaluate 20 MLLMs on BEAR under a hierarchical skill-level diagnosis framework and discover that (1) perceptual capabilities are major bottlenecks behind reasoning failures, and (2) models fail due to unstable spatiotemporal modeling which remain unexposed in previous benchmarks. Furthermore, building on these insights, we propose BEAR-Agent, a multimodal conversable agent that augments MLLMs with visual and spatial tools. It substantially enhances MLLMs’ performance across skills, yielding a relative improvement of 17.5% on GPT-5 on BEAR and outperform baselines by a large margin in both simulation and real-robot experiments across models. We provide our project website at https://bear-official66.github.io/.

We explore the expressive power of Transformers by establishing precise approximation error upper and lower bounds for Hölder class. Specifically, a new approximation upper bound is derived for the standard Transformer architecture equipped with Softmax operators, ReLU activation functions, and residual connections. We prove that a Transformer network composed of at most $\mathcal{O}(\varepsilon^{-{d_{0}}/{\alpha}})$ blocks can approximate any bounded Hölder function with $d_{0}$-dimensional input and smoothness $\alpha\in(0,1]$ under any accuracy $\varepsilon>0$. In the case of approximation lower bounds, leveraging the VC-dimension upper bound, we are the first to rigorously prove that Transformers demand for at least $\Omega(\varepsilon^{-{d_{0}}/({4\alpha})})$ blocks to achieve the $\varepsilon$ approximation accuracy. As a final step, we extend the derived results for standard Transformers to a general regression task and establish the corresponding excess risk rates demonstrating Transformers' empirical effectiveness in real-world settings.

Generating high-fidelity 3D geometries under explicit parameter constraints is central to engineering design, yet current methods often require large datasets and fail to provide reliable control beyond the training distribution. We introduce LAMP, a data-efficient framework for controllable and interpretable 3D generation that aligns signed distance function (SDF) decoders by overfitting each exemplar from a shared initialization, then generates new designs by solving a parameter-constrained affine mixing problem in the aligned weight space. To improve reliability, we propose a linearity-mismatch safety metric that detects when mixed decoders leave the valid local regime. We evaluate LAMP on DrivAerNet++, BlendedNet, and additional industry-level vehicle families, including sports cars, SUVs, and convertibles. LAMP enables controlled interpolation with as few as 50 samples, safe extrapolation up to 100\% beyond training ranges, and performance-guided optimization under fixed parameters, outperforming conditional autoencoder and Deep Network Interpolation (DNI) baselines in extrapolation, data efficiency, and parameter fidelity. Our results demonstrate that LAMP advances controllable, data-efficient, and safe 3D generation for design exploration, dataset generation, and performance-driven optimization.

We study beyond worst case analysis for the $k$-means problem where the goal is to model typical instances of $k$-means arising in practice. Existing theoretical approaches provide guarantees under certain assumptions on the optimal solutions to $k$-means, making them difficult to validate in practice. We adopt the manifold hypothesis, where data obtained in ambient dimension $D$ concentrates around a low dimensional manifold of intrinsic dimension $d$, as a reasonable assumption to model real world clustering instances. We identify key geometric properties of datasets which have theoretically predictable scaling laws depending on the quantization exponent $\varepsilon = 2/d$ using techniques from optimum quantization theory. We show how to exploit these regularities to design a fast seeding method called $\operatorname{Qkmeans}$ which provides $O(\rho^{-2} \log k)$ approximate solutions to the $k$-means problem in time $O(nD \log k) + \widetilde{O}(\rho^{-1}k^{1+\gamma})$; where the exponent $\gamma = \varepsilon + \rho$ for an input parameter $\rho < 1$. This allows us to obtain new runtime - quality tradeoffs. We perform a large scale empirical study across various domains to validate our theoretical predictions and algorithm performance to bridge theory and practice for beyond worst case data clustering.

Reinforcement learning (RL) excels on tasks with verifiable rewards, but in open-ended tasks, the reliability of reward models remains a key challenge. Existing solutions either depend on costly proprietary LLM-as-a-Judge systems or opaque scalar reward models that lack interpretability. Recent works on generative reward models offer a promising alternative, but they remain constrained by static evaluation criteria, fragmented evaluation paradigms, and limited multilingual support. To address these challenges, we introduce MixReward, a large-scale multilingual dataset spanning six domains and 103 languages, containing both pairwise and listwise data, and propose UniRRM, a unified reasoning reward model supporting multiple languages and evaluation paradigms. UniRRM uses a staged reasoning chain to dynamically generate task-generic and instruction-specific criteria, enabling fine-grained, input-adaptive judgments while maintaining consistency across languages. Experiments demonstrate that UniRRM-8B and UniRRM-14B achieve performance close to the state-of-the-art for models of comparable size across multiple benchmarks, and are effective for unseen evaluation paradigms. In addition, ablation studies validate the reliability and effectiveness of UniRRM.

In this work, we consider the problems of learning junta distributions, their quantum counterparts (quantum junta states), and $\mathsf{QAC}^0$ circuits, which we show to be close to juntas. (1) Junta distributions. A probability distribution $p:${-1,1}$^n\to \mathbb [0,1]$ is a $k$-junta if it only depends on $k$ bits. We show that they can be learned to within additive error $\varepsilon$ in total variation distance from $O(2^k\log(n)/\varepsilon^2)$ samples, which quadratically improves the upper bound of Aliakbarpour et al. (COLT'16) and matches their lower bound in every parameter. (2) Junta states. We initiate the study of $n$-qubit states that are $k$-juntas, those that are the tensor product of a $k$-qubit state and an $(n-k)$-qubit maximally mixed state. We show that these states can be learned with error $\varepsilon$ in trace distance with $O(12^{k}\log(n)/\varepsilon^2)$ single copies. We also prove a lower bound of $\Omega((4^k+\log (n))/\varepsilon^2)$ copies. Additionally, we show that, for constant $k$, $\widetilde{\Theta}(2^n/\varepsilon^2)$ copies are necessary and sufficient to test whether a state is $\varepsilon$-close or $7\varepsilon$-far from being a $k$-junta. (3) $\mathsf{QAC}^0$ circuits. We show that $n$-qubit $\mathsf{QAC}^0$ circuits with size $s$, depth $d$ and $a$ auxiliary qubits can be learned from $2^{O(\log(s^22^a)^d)}\log(n)$ copies of the Choi state, improving the $n^{O(\log(s^22^a)^d)}$ by Nadimpalli et al. (STOC'24). Along the way, we give new proof of the optimal performance of Classical Shadows based on Pauli analysis. We also strengthen the lower bounds against $\mathsf{QAC}^0$ to compute the address function.

Robust machine learning for graph-structured data has made significant progress against test-time attacks, yet certified robustness to poisoning – where adversaries manipulate the training data – remains largely underexplored. For image data, state-of-the-art poisoning certificates rely on partitioning-and-aggregation schemes. However, we show that these methods fail when applied in the graph domain due to the inherent label and structure sparsity found in common graph datasets, making effective graph-partitioning difficult. To address this challenge, we propose a novel semi-supervised learning framework called deep Self-Training Graph Partition Aggregation (ST-GPA), which enriches each graph partition with informative pseudo-labels and synthetic edges, enabling effective certification against node-label and graph-structure poisoning under sparse conditions. Our method is architecture-agnostic, scales to large numbers of partitions, and consistently and significantly improves robustness guarantees against both label and structure poisoning across multiple benchmarks, while maintaining strong clean accuracy. Overall, our results establish a promising direction for certifiably robust learning on graph-structured data against poisoning under sparse conditions.

Deep neural networks often generalize well despite heavy over-parameterization, challenging classical parameter-based analyses. We study generalization from a representation-centric perspective and analyze how the geometry of learned embeddings is associated with generalization performance for a fixed trained model. We derive a post-hoc generalization bound that relates the gap between population risk and held-out empirical risk to two factors: (i) the intrinsic dimension of the embedding, which determines the convergence rate of the empirical embedding distribution to its population counterpart in Wasserstein distance, and (ii) the sensitivity of the downstream mapping from embeddings to predictions, characterized by Lipschitz constants. Together, these provide a post-hoc explanation of generalization for trained models. At the final embedding layer, architectural sensitivity disappears and the bound is dominated by embedding dimension, explaining its strong empirical correlation with generalization performance. Experiments across architectures and datasets validate the theory and demonstrate the utility of embedding-based diagnostics.

Large Language Models (LLMs) have inherent limitations of faithfulness and factuality, commonly referred to as hallucinations. Several benchmarks have been developed that provide a test bed for factuality evaluation within the context of English-centric datasets, while relying on supplementary informative context like web links or text passages but ignoring the available structured factual resources. To this end, Knowledge Graphs (KGs) have been identified as a useful aid for hallucination mitigation, as they provide a structured way to represent the facts about entities and their relations with minimal linguistic overhead. We bridge the lack of KG paths and multilinguality for factual language modeling within the existing hallucination evaluation benchmarks and propose a KG-based multilingual, multihop benchmark called MultiHal framed for generative text evaluation. As part of our data collection pipeline, we mined 140k KG-paths from open-domain KGs, from which we pruned noisy KG-paths, curating a high-quality subset of 25.9k. Our baseline evaluation shows an absolute scale improvement by approximately 0.12 to 0.36 points for the semantic similarity score, 0.16 to 0.36 for NLI entailment and 0.29 to 0.42 for hallucination detection in KG-RAG over vanilla QA across multiple languages and multiple models, demonstrating the potential of KG integration. We anticipate MultiHal will foster future research towards several graph-based hallucination mitigation and fact-checking tasks.

Research involving privacy-sensitive data has always been constrained by data scarcity, standing in sharp contrast to other areas that have benefited from data scaling. To quench this thirst, we present Privasis (i.e., privacy oasis), the first million-scale fully synthetic dataset entirely built from scratch—an expansive reservoir of texts with rich and diverse private information—designed to broaden and accelerate research in areas where processing sensitive social data is inevitable. Compared to existing datasets, Privasis, comprising 1.4 million records, offers orders-of-magnitude larger scale with quality, and far greater diversity across various document types, including medical records, legal documents, financial records, calendars, emails, meeting transcripts, and text-messages with a total of 55.1 million annotated attributes such as ethnicity, date of birth, workplace, etc. We leverage Privasis to construct a parallel corpus for text sanitization with our pipeline that recursively decomposes texts and applies targeted sanitization. Our compact sanitization models ($\leq$ 4B) trained on this dataset outperform state-of-the-art large language models, such as GPT-5 and Qwen-3 235B.