ICLR 2026 论文列表

With advances in generative AI, decision-making agents can now dynamically create new actions during online learning, but action generation typically incurs costs that must be balanced against potential benefits. We study an online learning problem where an agent can generate new actions at any time step by paying a one-time cost, with these actions becoming permanently available for future use. The challenge lies in learning the optimal sequence of two-fold decisions: which action to take and when to generate new ones, further complicated by the triangular tradeoffs among exploitation, exploration and *creation*. To solve this problem, we propose a doubly-optimistic algorithm that employs Lower Confidence Bounds (LCB) for action selection and Upper Confidence Bounds (UCB) for action generation. Empirical evaluation on healthcare question-answering datasets demonstrates that our approach achieves favorable generation-quality trade-offs compared to baseline strategies. From theoretical perspectives, we prove that our algorithm achieves the optimal regret of $O(T^{\frac{d}{d+2}}d^{\frac{d}{d+2}} + d\sqrt{T\log T})$, providing the first sublinear regret bound for online learning with expanding action spaces.

The rapid advancement of multimodal large language models (MLLMs) has greatly prompted the video interpretation task, and numerous works have been proposed to explore and benchmark the cognition and basic visual reasoning capabilities of MLLMs. However, practical applications on social media platforms demand MLLMs that can emulate user-like thinking and behavior when interpreting user-generated videos, which has been rarely studied in current research. To bridge the gap and get closer to general practical artificial intelligence (AI), we first construct **MIMIC-Data**, a large-scale dataset containing 150K+ user-shared videos with corresponding information including captions, tags, comments, *etc.* Then, we present **MIMIC-Bench**, a large-scale benchmark building upon curated 4,000 user-shared videos from MIMIC-Data, which is designed to evaluate user-like thinking and mimicking capabilities of MLLMs in real-world video contexts. MIMIC-Bench not only supports user-like thinking challenges including creator intent, user feedback interpretation, *etc.*, but also introduces a novel comment imitation task to assess whether MLLMs can generate human-like responses to video content. Based on MIMIC-Data and MIMIC-Bench, we develop **MIMIC-Chat**, which integrates spatial and temporal features into a large language model, and finetunes the model to perform user-like thinking and mimicking tasks. Extensive experiments conducted based on 24 existing MLLMs and our MIMIC-Chat model show that current MLLMs exhibit limited capabilities to perform human-like thinking and responses, and MIMIC-Chat performs better to some extent. We hope MIMIC-Bench can contribute to the advancement of human-aligned video understanding in the multi-modal era. The MIMIC-Data, MIMIC-Bench, and MIMIC-Chat will be released upon the publication.

We propose a new Bayesian approach to derive and extend the federated Alternating Direction Method of Multipliers (ADMM). We show that the solutions of variational-Bayesian objectives are associated with a duality structure that not only resembles ADMM but also extends it. For example, ADMM-like updates are recovered when the objective is optimized over the isotropic-Gaussian family, and new non-trivial extensions are obtained for other more flexible exponential families. Examples include a Newton-like variant that converges in one step on quadratics and an Adam-like variant called IVON-ADMM that has the same cost as Adam but yields up to 7\% accuracy boosts in heterogeneous deep learning. Our work opens a new direction to use Bayes to extend ADMM and other primal-dual methods.

Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce **SpectraLLM**, a large language model that performs end-to-end structure prediction by reasoning over one or multiple spectra. Unlike conventional spectrum-to-structure pipelines, SpectraLLM represents both continuous (IR, Raman, UV-Vis, NMR) and discrete (MS) modalities in a shared language space, enabling it to capture substructural patterns that are complementary across different spectral types. We pretrain and fine-tune the model on small-molecule domains and evaluate it on four public benchmark datasets. SpectraLLM achieves state-of-the-art performance, substantially surpassing single-modality baselines. Moreover, it demonstrates strong robustness in unimodal settings and further improves prediction accuracy when jointly reasoning over diverse spectra, establishing a scalable paradigm for language-based spectroscopic analysis.

We develop a linear response framework for interpretability that treats a neural network as a Bayesian statistical mechanical system. A small perturbation of the data distribution, for example shifting the Pile toward GitHub or legal text, induces a first-order change in the posterior expectation of an observable localized on a chosen component of the network. The resulting susceptibility can be estimated efficiently with local SGLD samples and factorizes into signed, per-token contributions that serve as attribution scores. We combine these susceptibilities into a response matrix whose low-rank structure separates functional modules such as multigram and induction heads in a 3M-parameter transformer.

We investigate the mechanisms that arise when transformers are trained to solve arithmetic on sequences where tokens are variables whose meaning is determined only through their interactions in-context. While prior work has studied transformers in settings where the answer relies on fixed parametric or geometric information encoded in token embeddings, we devise a new in-context reasoning task where the assignment of tokens to specific algebraic elements varies from one sequence to another. Despite this challenging setup, transformers achieve near-perfect accuracy on the task and even generalize to unseen groups. We develop targeted data distributions to create causal tests of a set of hypothesized mechanisms, and we isolate three mechanisms models consistently learn: commutative copying where a dedicated head copies answers, identity element recognition that distinguishes identity-containing facts, and closure-based cancellation that tracks group membership to constrain valid answers. Our findings show that the kinds of reasoning strategies learned by transformers are dependent on the task structure and that models can develop symbolic reasoning mechanisms when trained to reason in-context about variables whose meanings are not fixed.

Prior approaches for membership privacy preservation usually update or retrain all weights in neural networks, which is costly and can lead to unnecessary utility loss or even more serious misalignment in predictions between training data and non-training data. In this paper, we empirically show that only a very small number of weights are liable to membership privacy vulnerability. However, we also identify that those neurons are not only liable to membership privacy breach but also contribute to generalizability. According to these insights, to preserve privacy, instead of discarding those neurons, we rewind only the weights for fine-tuning. We show that through extensive experiments, this mechanism, plugged into other approaches, shows enhanced resilience against Membership Inference Attacks while maintaining utility.

While modern visual generation models excel at creating aesthetically pleasing natural images, they struggle with producing or editing structured visuals like charts, diagrams, and mathematical figures, which demand composition planning, text rendering, and multimodal reasoning for factual fidelity. To address this, we present the first comprehensive, systematic investigation of this domain, encompassing data construction, model training, and an evaluation benchmark. First, we construct a large-scale dataset of 1.3 million high-quality structured image pairs derived from executable drawing programs and augmented with chain-of-thought reasoning annotations. Leveraging this dataset, we train a unified model that integrates a multimodal language model with FLUX.1-Kontext via a lightweight connector for enhanced multimodal understanding. A three-stage training curriculum enables progressive feature alignment, knowledge infusion, and reasoning-augmented generation, further boosted by an external reasoner at inference time. Finally, we introduce StructBench, a novel benchmark for generation and editing with over 2,000 challenging samples, and an accompanying evaluation metric, StructScore, which employs a multi-round Q&A protocol to assess fine-grained factual accuracy. Evaluations of 15 models reveal that even state-of-the-art systems score below 50\%, while our model achieves the strongest open-source performance, with consistent gains from inference-time reasoning. By releasing dataset, model, and benchmark, we aim to advance unified multimodal foundations for structured visuals.

Counterfactual explanations offer an intuitive way to interpret graph neural networks (GNNs) by identifying minimal changes that alter a model’s prediction, thereby answering “what must differ for a different outcome?”. In this work, we propose a novel framework, ATEX-CF that unifies adversarial attack techniques with counterfactual explanation generation—a connection made feasible by theirshared goal of flipping a node’s prediction, yet differing in perturbation strategy:adversarial attacks often rely on edge additions, while counterfactual methods typically use deletions. Unlike traditional approaches that treat explanation and attack separately, our method efficiently integrates both edge additions and deletions, grounded in theory, leveraging adversarial insights to explore impactful counterfactuals. In addition, by jointly optimizing fidelity, sparsity, and plausibility under a constrained perturbation budget, our method produces instance-level explanations that are both informative and realistic. Experiments on synthetic and real-world node classification benchmarks demonstrate that ATEX-CF generates faithful, concise, and plausible explanations, highlighting the effectiveness of integrating adversarial insights into counterfactual reasoning for GNNs.

Generalizing deep reinforcement learning agents to unseen environments remains a significant challenge. One promising solution is Unsupervised Environment Design (UED), a co‑evolutionary framework in which a teacher adaptively generates tasks with high learning potential, while a student learns a robust policy from this evolving curriculum. Existing UED methods typically measure learning potential via regret, the gap between optimal and current performance, approximated solely by value‑function loss. Building on these approaches, we introduce the transition-prediction error as an additional term in our regret approximation. To capture how training on one task affects performance on others, we further propose a lightweight metric called Co-Learnability. By combining these two measures, we present Transition‑aware Regret Approximation with Co‑learnability for Environment Design (TRACED). Empirical evaluations show that TRACED produces curricula that improve zero-shot generalization over strong baselines across multiple benchmarks. Ablation studies confirm that the transition-prediction error drives rapid complexity ramp‑up and that Co‑Learnability delivers additional gains when paired with the transition-prediction error. These results demonstrate how refined regret approximation and explicit modeling of task relationships can be leveraged for sample-efficient curriculum design in UED.

Due to the real-time rendering performance, 3D Gaussian Splatting (3DGS) has emerged as the leading method for radiance field reconstruction. However, its reliance on spherical harmonics for color encoding inherently limits its ability to separate diffuse and specular components, making it challenging to accurately represent complex reflections. To address this, we propose a novel enhanced Gaussian kernel that explicitly models specular effects through view-dependent opacity. Meanwhile, we introduce an error-driven compensation strategy to improve rendering quality in existing 3DGS scenes. Our method begins with 2D Gaussian initialization and then adaptively inserts and optimizes enhanced Gaussian kernels, ultimately producing an augmented radiance field. Experiments demonstrate that our method not only surpasses state-of-the-art NeRF methods in rendering performance but also achieves greater parameter efficiency. Code will be released.

Generative models typically sample outputs independently, and recent inference-time guidance and scaling algorithms focus on improving the quality of individual samples. However, in real-world applications, users are often presented with a set of multiple images (e.g., 4-8) for each prompt, where independent sampling tends to lead to redundant results, limiting user choices and hindering idea exploration. In this work, we introduce a scalable group inference method that improves both the diversity and quality of a group of samples. We formulate group inference as a quadratic integer assignment problem: candidate outputs are modeled as graph nodes, and a subset is selected to optimize sample quality (unary term) while maximizing group diversity (binary term). To substantially improve runtime efficiency, we use intermediate predictions of the final sample at each step to progressively prune the candidate set, allowing our method to scale up efficiently to large input candidate sets. Extensive experiments show that our method significantly improves group diversity and quality compared to independent sampling baselines and recent inference algorithms. Our framework generalizes across a wide range of tasks, including text-to-image, image-to-image, and image prompting, enabling generative models to treat multiple outputs as cohesive groups rather than independent samples.

Code agents have gained widespread adoption due to their strong code generation capabilities and integration with code interpreters, enabling dynamic execution, debugging, and interactive programming capabilities. While these advancements have streamlined complex workflows, they have also introduced critical safety and security risks. Current static safety benchmarks and red-teaming tools are inadequate for identifying emerging real-world risky scenarios, as they fail to cover certain boundary conditions, such as the combined effects of different jailbreak tools. In this work, we propose RedCodeAgent, the first automated red-teaming agent designed to systematically uncover vulnerabilities in diverse code agents. With an adaptive memory module, RedCodeAgent can leverage existing jailbreak knowledge, dynamically select the most effective red-teaming tools and tool combinations in a tailored toolbox for a given input query, thus identifying vulnerabilities that might otherwise be overlooked. For reliable evaluation, we develop simulated sandbox environments to additionally evaluate the execution results of code agents, mitigating potential biases of LLM-based judges that only rely on static code. Through extensive evaluations across multiple state-of-the-art code agents, diverse risky scenarios, and various programming languages, RedCodeAgent consistently outperforms existing red-teaming methods, achieving higher attack success rates and lower rejection rates with high efficiency. We further validate RedCodeAgent on real-world code assistants, e.g., Cursor and Codeium, exposing previously unidentified security risks. By automating and optimizing red-teaming processes, RedCodeAgent enables scalable, adaptive, and effective safety assessments of code agents.

Zero-shot text classification (ZSC) offers the promise of eliminating costly task-specific annotation by matching texts directly to human-readable label descriptions. While early approaches have predominantly relied on cross-encoder models fine-tuned for natural language inference (NLI), recent advances in text-embedding models, rerankers, and instruction-tuned large language models (LLMs) have challenged the dominance of NLI-based architectures. Yet, systematically comparing these diverse approaches remains difficult. Existing evaluations, such as MTEB, often incorporate labeled examples through supervised probes or fine-tuning, leaving genuine zero-shot capabilities underexplored. To address this, we introduce __BTZSC__, a comprehensive benchmark of $22$ public datasets spanning sentiment, topic, intent, and emotion classification, capturing diverse domains, class cardinalities, and document lengths. Leveraging BTZSC, we conduct a systematic comparison across four major model families, NLI cross-encoders, embedding models, rerankers and instruction-tuned LLMs, encompassing $38$ public and custom checkpoints. Our results show that: (i) modern rerankers, exemplified by _Qwen3-Reranker-8B_, set a new state-of-the-art with macro $F_1 = 0.72$; (ii) strong embedding models such as _GTE-large-en-v1.5_ substantially close the accuracy gap while offering the best trade-off between accuracy and latency; (iii) instruction-tuned LLMs at 4-12B parameters achieve competitive performance (macro $F_1$ up to $0.67$), excelling particularly on topic classification but trailing specialized rerankers; (iv) NLI cross-encoders plateau even as backbone size increases; and (v) scaling primarily benefits rerankers and LLMs over embedding models. BTZSC and accompanying evaluation code are publicly released to support fair and reproducible progress in zero-shot text understanding.

Neural operators have become increasingly popular in solving partial differential equations (PDEs) due to their superior capability to capture intricate mappings between function spaces over complex domains. However, the data-hungry nature of operator learning inevitably poses a bottleneck for their widespread applications. At the core of the challenge lies the absence of transferability of neural operators to new geometries. To tackle this issue, we propose operator learning with domain decomposition, a local-to-global framework to solve PDEs on arbitrary geometries. Under this framework, we devise an iterative scheme Schwarz Neural Inference (SNI). This scheme allows for partitioning of the problem domain into smaller subdomains, on which local problems can be solved with neural operators, and stitching local solutions to construct a global solution. Additionally, we provide a theoretical analysis of the convergence rate and error bound. We conduct extensive experiments on several representative linear and nonlinear PDEs with diverse boundary conditions and achieve remarkable geometry generalization compared to alternative methods.These analysis and experiments demonstrate the proposed framework's potential in addressing challenges related to geometry generalization and data efficiency.

As Text-to-Image (TTI) diffusion models become increasingly influential in content creation, growing attention is being directed toward their societal and cultural implications. While prior research has primarily examined demographic and cultural biases, the ability of these models to accurately represent historical contexts remains largely underexplored. To address this gap, we introduce a benchmark for evaluating how TTI models depict historical contexts. The benchmark combines HistVis, a dataset of 30,000 synthetic images generated by three state-of-the-art diffusion models from carefully designed prompts covering universal human activities across multiple historical periods, with a reproducible evaluation protocol. We evaluate generated imagery across three key aspects: (1) Implicit Stylistic Associations: examining default visual styles associated with specific eras; (2) Historical Consistency: identifying anachronisms such as modern artifacts in pre-modern contexts; and (3) Demographic Representation: comparing generated racial and gender distributions against historically plausible baselines. Our findings reveal systematic inaccuracies in historically themed generated imagery, as TTI models frequently stereotype past eras by incorporating unstated stylistic cues, introduce anachronisms, and fail to reflect plausible demographic patterns. By providing a reproducible benchmark for historical representation in generated imagery, this work provides an initial step toward building more historically accurate TTI models.

Many sequential decision-making tasks involve optimizing multiple conflicting objectives, requiring policies that adapt to different user preferences. In multi-objective reinforcement learning (MORL), one widely studied approach addresses this by training a single policy network conditioned on preference-weighted rewards. In this paper, we explore a novel algorithmic perspective: leveraging reward-free reinforcement learning (RFRL) for MORL. While RFRL has historically been studied independently of MORL, it learns optimal policies for any possible reward function, making it a natural fit for MORL's challenge of handling unknown user preferences. We propose using the RFRL's training objective as an auxiliary task to enhance MORL, enabling more effective knowledge sharing beyond the multi-objective reward function given at training time. To this end, we adapt a state-of-the-art RFRL algorithm to the MORL setting and introduce a preference-guided exploration strategy that focuses learning on relevant parts of the environment. Through extensive experiments and ablation studies, we demonstrate that our approach significantly outperforms the state-of-the-art MORL methods across diverse MO-Gymnasium tasks, achieving superior performance and data efficiency. This work provides the first systematic adaptation of RFRL to MORL, demonstrating its potential as a scalable and empirically effective solution to multi-objective policy learning.

The Minimum Description Length (MDL) principle offers a formal framework for applying Occam's razor in machine learning. However, its application to neural networks such as Transformers is challenging due to the lack of a principled, universal measure for model complexity. This paper introduces the theoretical notion of asymptotically optimal description length objectives, grounded in the theory of Kolmogorov complexity. We establish that a minimizer of such an objective achieves optimal compression, for any dataset, up to an additive constant, in the limit as model resource bounds increase. We prove that asymptotically optimal objectives exist for Transformers, building on a new demonstration of their computational universality. We further show that such objectives can be tractable and differentiable by constructing and analyzing a variational objective based on an adaptive Gaussian mixture prior. Our empirical analysis shows that this variational objective selects for a low-complexity solution with strong generalization on an algorithmic task, but standard optimizers fail to find such solutions from a random initialization, highlighting key optimization challenges. More broadly, by providing a theoretical framework for identifying description length objectives with strong asymptotic guarantees, we outline a potential path towards training neural networks that achieve greater compression and generalization.

In this work, we revisit the problem of active sequential prediction-powered mean estimation, where at each round one must decide the query probability of the ground-truth label upon observing the covariates of a sample. Furthermore, if the label is not queried, the prediction from a machine learning model is used instead. Prior work proposed an elegant scheme that determines the query probability by combining an uncertainty-based suggestion with a constant probability that encodes a soft constraint on the query probability. We explored different values of the mixing parameter and observed an intriguing empirical pattern: the smallest confidence width tends to occur when the weight on the constant probability is close to one, thereby reducing the influence of the uncertainty-based component. Motivated by this observation, we develop a non-asymptotic analysis of the estimator and establish a data-dependent bound on its confidence interval. Our analysis further suggests that when a no-regret learning approach is used to determine the query probability and control this bound, the query probability converges to the constraint of the max value of the query probability when it is chosen obliviously to the current covariates. We also conduct simulations that corroborate these theoretical findings.