ICLR 2026 Papers

A fundamental problem in multi-task learning (MTL) is identifying groups of tasks that should be learned together. Since training MTL models for all possible combinations of tasks is prohibitively expensive for large task sets, a crucial component of efficient and effective task grouping is predicting whether a group of tasks would benefit from learning together, measured as per-task performance gain over single-task learning. In this paper, we propose ETAP (Ensemble Task Affinity Predictor), a scalable framework that integrates principled and data-driven estimators to predict MTL performance gains. First, we consider the gradient-based updates of shared parameters in an MTL model to measure the affinity between a pair of tasks as the similarity between the parameter updates based on these tasks. This linear estimator, which we call affinity score, naturally extends to estimating affinity within a group of tasks. Second, to refine these estimates, we train predictors that apply non-linear transformations and correct residual errors, capturing complex and non-linear task relationships. We train these predictors on a limited number of task groups for which we obtain ground-truth gain values via multi-task learning for each group. We demonstrate on benchmark datasets that ETAP improves MTL gain prediction and enables more effective task grouping, outperforming state-of-the-art baselines across diverse application domains.

The growing volume of academic papers has made it increasingly difficult for researchers to efficiently extract key information. While large language models (LLMs) based agents are capable of automating question answering (QA) workflows for scientific papers, there still lacks a comprehensive and realistic benchmark to evaluate their capabilities. Moreover, training an interactive agent for this task is hindered by the shortage of high-quality interaction trajectories. In this work, we propose M4PQA, a human-annotated comprehensive paper QA dataset in the field of artificial intelligence, with 13,948 papers and 1,246 questions, that encompasses multi-task, multi-modal and instance-level evaluation. Furthermore, we propose ExTrActor, an automated framework for instruction data synthesis. With three LLM-based agents, ExTrActor can perform example generation and trajectory collection without human intervention. Evaluations of multiple open-source and proprietary models show that most models underperform on M4PQA, demonstrating its quality. Extensive experiments confirm that ExTrActor consistently improves the multi-turn tool-use capability of small models, enabling them to achieve performance comparable to larger ones.

Diagrams represent a form of visual language that encodes abstract concepts and relationships through structured symbols and their spatial arrangements. Unlike natural images, they are inherently symbolic, and entirely artificial. They thus pose unique challenges for Multimodal Large Language Models (MLLMs) distinct from natural image processing. Recent studies have shown that MLLMs often exhibit flawed reasoning and hallucinations when handling diagram inputs. We investigate here whether these limitations stem from shortcomings in the models' ability to interpret diagrams themselves. To this end, we develop a diagnostic test suite that isolates perception from reasoning. Our systematic evaluation reveals that MLLMs perform poorly on basic perceptual tasks, e.g., shape classification, object counting, relationship identification, and object grounding, with near-zero accuracy on fine-grained grounding. Further analysis shows that weak diagram perception leads to ``blind faith in text", where models rely on textual shortcuts rather than visual understanding (that is, they are $\textit{Math Blind}$). We hypothesize that enabling models to capture the inherent structural properties of diagrams, represented as graphs of primitives and their interrelationships, is essential for improving diagram understanding. Experiments with 7B and 32B MLLMs validate this assumption, with models trained on such representations achieving a +79\% gain on the grounding task. Crucially, these gains transfer to reasoning, achieving 3–4\% cross-suite improvements on three public benchmarks even without additional chain-of-thought reasoning data. Our findings demonstrate that low-level perception supports faithful high-level reasoning in mathematical MLLMs. We provide both methodological frameworks and empirical evidence to guide future research in this direction. All implementations will be released upon acceptance.

Algorithms increasingly serve as information mediators -- from social media feeds and targeted advertising to the increasing ubiquity of LLMs. This engenders a joint process where agents combine private, algorithmically-mediated signals with observational learning from peers to arrive at decisions. To study such settings, we introduce a model of controlled sequential social learning in which an information-mediating planner (e.g., an LLM) controls the information structure of agents while they also learn from the decisions of earlier agents. The planner may seek to improve social welfare (an altruistic planner) or to induce a specific action the planner prefers (a biased planner). Our framework presents a new optimization problem for social learning that combines dynamic programming with decentralized action choices and Bayesian belief updates. In this setting, we prove the convexity of the value function and characterize the optimal policies of altruistic and biased planners, which attain desired tradeoffs between the costs they incur and the payoffs they earn from induced agent choices. The characterization reveals that the optimal planner operates in different modes depending on the range of belief values. The modes include investing the maximum allowed resource, not investing any resource, or the investment increasing or decreasing with increase in the belief. Notably, for some ranges of belief the biased planner even intentionally obfuscates the agents' signals. Even under stringent transparency constraints—information parity with individuals, no lying or cherry‑picking, and full observability—we show that information mediation can substantially shift social welfare in either direction. We complement our theory with simulations in which LLMs act as both planner and agents. Notably, the LLM-based planner in our simulations exhibits emergent strategic behavior in steering public opinion that broadly mirrors the trends predicted, though key deviations suggest the influence of non-Bayesian reasoning—consistent with the cognitive patterns of both human users and LLMs trained on human-like data. Together, we establish our framework as a tractable basis for studying the impact and regulation of LLM information mediators that corresponds to real behavior.

Selective classification enhances the reliability of predictive models by allowing them to abstain from making uncertain predictions. In this work, we revisit the design of optimal selection functions through the lens of the Neyman–Pearson lemma, a classical result in statistics that characterizes the optimal rejection rule as a likelihood ratio test. We show that this perspective not only unifies the behavior of several post-hoc selection baselines, but also motivates new approaches to selective classification which we propose here. A central focus of our work is the setting of covariate shift, where the input distribution at test time differs from that at training. This realistic and challenging scenario remains relatively underexplored in the context of selective classification. We evaluate our proposed methods across a range of vision and language tasks, including both supervised learning and vision-language models. Our experiments demonstrate that our Neyman-Pearson-informed methods consistently outperform existing baselines, indicating that likelihood ratio-based selection offers a robust mechanism for improving selective classification under covariate shifts.

Large Language Models (LLMs) are increasingly applied to chemistry, tackling tasks such as molecular name conversion, captioning, text-guided generation, and property or reaction prediction. A molecule’s properties are fundamentally determined by its composition and structure, encoded in its molecular graph; thus, reasoning about molecular properties requires understanding and reasoning over the molecular structure. Yet, most existing benchmarks emphasize general chemical knowledge, rely on literature or surrogate labels that risk leakage or bias, or reduce evaluation to multiple-choice questions. We introduce MolecularIQ, a molecular structure reasoning benchmark focused exclusively on symbolically verifiable tasks. MolecularIQ spans three orthogonal axes — molecular complexity, multi-task load, and reasoning complexity — covering feature counting, index-based feature attributions, and constrained generation. MolecularIQ enables fine-grained evaluation of reasoning over molecular graphs and produces capability fingerprints that localize model failures to specific tasks and molecular regimes. This provides actionable insights into the strengths and limitations of current chemistry LLMs and guides the development of models that reason faithfully over molecular structure. On MolecularIQ, large MoE models with higher reasoning budgets lead across categories, while chemistry-tuned LLMs underperform their generalist bases, indicating limited transfer from narrow task fine-tuning.

We propose GMsFEM-NO, a novel hybrid framework that combines the robustness of the Generalized Multiscale Finite Element Method (GMsFEM) with the computational speed of neural operators (NOs) to create an efficient method for solving heterogeneous partial differential equations (PDEs). GMsFEM builds localized spectral basis functions on coarse grids, allowing it to capture important multiscale features and solve PDEs accurately with less computational effort. However, computing these basis functions is costly. While NOs offer a fast alternative by learning the solution operator directly from data, they can lack robustness. Our approach trains a NO to instantly predict the GMsFEM basis by using a novel subspace-informed loss that learns the entire relevant subspace, not just individual functions. This strategy significantly accelerates the costly offline stage of GMsFEM while retaining its foundation in rigorous numerical analysis, resulting in a solution that is both fast and reliable. On standard multiscale benchmarks—including a linear elliptic diffusion problem and the nonlinear, steady-state Richards equation—our GMsFEM-NO method achieves a reduction in solution error compared to standalone NOs and other hybrid methods. The framework demonstrates effective performance for both 2D and 3D problems. A key advantage is its discretization flexibility: the NO can be trained on a small computational grid and evaluated on a larger one with minimal loss of accuracy, ensuring easy scalability. Furthermore, the resulting solver remains independent of forcing terms, preserving the generalization capabilities of the original GMsFEM approach. Our results prove that combining NO with GMsFEM creates a powerful new type of solver that is both fast and accurate.

Code evaluation and reinforcement learning rely critically on test cases. However, collecting golden test cases is hard and expensive, motivating the use of LLMs for automatic test case generation. This, in turn, raises a pivotal challenge: how can we rigorously evaluate the quality of the generated test cases? Existing benchmarks often evaluate the exclusion ratio on large, unstructured collections of wrong codes, leading to high computational costs and severe score inflation. Furthermore, they inadvertently reward generators that detect common, trivial bugs, while failing to penalize their inability to identify rare yet critical faults. In this work, we connect two fundamental questions: (1) What is the minimal set of wrong codes sufficient to represent the entire error space? and (2) What is the minimal set of test cases needed to distinguish them? We introduce a novel framework that formalizes benchmark construction as finding an optimal diagnostic basis in a binary code-test matrix, where rows represent wrong codes and columns represent test case results. The rank of this matrix plays a dual role. It specifies the minimal number of independent error patterns, which determines the size of wrong codes. It also provides a tight upper bound on the number of test cases required for complete fault coverage. Our objective is to identify a basis of size equal to the matrix rank that maximizes internal diversity, which is defined as the average pairwise Jaccard similarity of the codes' failure signatures (i.e., the matrix rows). To tackle this NP-hard problem, we propose WrongSelect, an efficient approximation algorithm combining pre-filtering and random-restart local search to select maximally diverse wrong codes. Applying this framework to millions of competitive programming submissions, we construct TC-Bench, a compact, diverse, and inflation-resistant benchmark. Extensive experiments show that even the most advanced test case generation methods achieve only ~60\% exclusion rates on TC-Bench, exposing a significant gap in their diagnostic power and highlighting substantial room for future improvement.

Vision-and-Language Navigation (VLN) requires an embodied agent to navigate through unseen environments, guided by natural language instructions and a continuous video stream. Recent advances in VLN have been driven by the powerful semantic understanding of Multimodal Large Language Models (MLLMs). However, these methods typically rely on explicit semantic memory, such as building textual cognitive maps or storing historical visual frames. This type of method suffers from spatial information loss, computational redundancy, and memory bloat, which impede efficient navigation. Inspired by the implicit scene representation in human navigation, analogous to the left brain's semantic understanding and the right brain's spatial cognition, we propose JanusVLN, a novel VLN framework featuring a dual implicit neural memory that models spatial-geometric and visual-semantic memory as separate, compact, and fixed-size neural representations. This framework first extends the MLLM to incorporate 3D prior knowledge from the spatial-geometric encoder, thereby enhancing the spatial reasoning capabilities of models based solely on RGB input. Then, the historical key-value (KV) caches from the spatial-geometric and visual-semantic encoders are constructed into a dual implicit memory. By retaining only the KVs of tokens in the initial and sliding window, redundant computation is avoided, enabling efficient incremental updates. Extensive experiments demonstrate that JanusVLN outperforms over 20 recent methods to achieve SOTA performance. For example, the success rate improves by 10.5-35.5 compared to methods using multiple data types as input and by 3.6-10.8 compared to methods using more RGB training data. This indicates that the proposed dual implicit neural memory, as a novel paradigm, explores promising new directions for future VLN research.

Someone who learns to walk shortest paths in New York can, upon receiving a map of Paris, immediately apply the same rule to navigate, despite never practicing there. This ability to recombine known rules to solve novel problems exemplifies compositional generalization (CG), a hallmark of human cognition. Yet our understanding of what drives the success or failure of such extrapolative problem solving, particularly the roles of training data properties and optimization paradigms, remains limited. In this work, we introduce a controlled map-navigation testbed that cleanly separates two dimensions of CG: ***spatial transfer*** (systematicity across environments) and ***length scaling*** (productivity along problem difficulty). Through quantitative experiments, we show that transfer is enabled by sufficient distinct questions with high coverage and modest diversity, while scaling critically depends on exposure to neighboring-but-longer examples. Finally, we find that reinforcement learning (RL) stabilizes optimization but does not surpass the ceiling set by supervised fine-tuning (SFT). Together, these results provide principled insights into how data properties and training paradigms shape extrapolative problem solving.

So far, expensive finetuning beyond the pretraining sequence length has been a prerequisite to effectively extend the context of language models (LM). In this work, we break this key bottleneck by ***Dro**pping the **P**ositional **E**mbeddings of LMs after training (DroPE)*. Our simple method is motivated by three key theoretical and empirical observations. First, positional embeddings serve a crucial role during pretraining, providing an important inductive bias that significantly facilitates convergence. Second, over-reliance on this explicit positional information is also precisely what prevents test-time generalization to sequences of unseen length. Third, positional embeddings are not an inherent requirement of effective language modeling and can be safely *removed after pretraining* following a short recalibration phase. Empirically, DroPE yields seamless *zero-shot* context extension *without any long-context finetuning*, quickly adapting pretrained LMs without compromising their capabilities in the original training context. Our findings hold across different models and dataset sizes, far outperforming previous specialized architectures and established rotary position embedding scaling methods.

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science.With the rapid development of large language models (LLMs), there is growing interest in leveraging their reasoning and planning capabilities for reaction condition recommendation.Despite their success, existing methods rarely explain the rationale behind the recommended reaction conditions, limiting their utility in high-stakes scientific workflows. In this work, we propose ChemMAS, a multi-agent system that reframes condition prediction as an evidence-based reasoning task. ChemMAS decomposes the task into mechanistic grounding, multi-channel recall, constraint-aware agentic debate, and rationale aggregation. Each decision is backed by interpretable justifications grounded in chemical knowledge and retrieved precedents. Experiments show that ChemMAS achieves 20–35\% gains over domain-specific baselines and outperforms general-purpose LLMs by 10–15\% in Top-1 similarity, while offering falsifiable, human-trustable rationales, which establishes a new paradigm for explainable AI in scientific discovery.

A common and effective human strategy to improve a poor outcome is to first identify prior experiences most relevant to the outcome and then focus on learning from those experiences. This paper investigates whether this human strategy can improve generalization of meta-reinforcement learning (MRL). MRL learns a meta-prior from a set of training tasks such that the meta-prior can adapt to new tasks in a distribution. However, the meta-prior usually has imbalanced generalization, i.e., it adapts well to some tasks but adapts poorly to others. We propose a two-stage approach to improve generalization. The first stage identifies "critical" training tasks that are most relevant to achieve good performance on the poorly adapted tasks. The second stage improves generalization by encouraging the meta-prior to pay more attention to the critical tasks. We use conditional mutual information to mathematically formalize the notion of "paying more attention". We formulate a bilevel optimization problem to maximize the conditional mutual information by augmenting the critical tasks and propose an algorithm to solve the bilevel optimization problem. We theoretically guarantee that (1) the algorithm converges at the rate of $O(1/\sqrt{K})$ and (2) the generalization improves after the task augmentation. We use two real-world experiments, two MuJoCo experiments, and a Meta-World experiment to validate the algorithm.

Standard benchmarks for optical flow, scene flow, and stereo vision algorithms generally focus on model accuracy rather than robustness to image corruptions like noise or rain. Hence, the resilience of models to such real-world perturbations is largely unquantified. To address this, we present RobustSpring, a comprehensive dataset and benchmark for evaluating robustness to image corruptions for optical flow, scene flow, and stereo models. RobustSpring applies 20 different image corruptions, including noise, blur, color changes, quality degradations, and weather distortions, in a time-, stereo-, and depth-consistent manner to the high-resolution Spring dataset, creating a suite of 20,000 corrupted images that reflect challenging conditions. RobustSpring enables comparisons of model robustness via a new corruption robustness metric. Integration with the Spring benchmark enables public two-axis evaluations of both accuracy and robustness. We benchmark a curated selection of initial models, observing that robustness varies widely by corruption type and experimentally show that evaluations on RobustSpring indicate real-world robustness. RobustSpring is a new computer vision benchmark that treats robustness as a first-class citizen to foster models that combine accuracy with resilience.

Traditional on-policy Reinforcement Learning with Verifiable Rewards (RLVR) frameworks suffer from experience waste and reward homogeneity, which directly hinders learning efficiency on difficult samples during large language models post-training. In this paper, we introduce Batch Adaptation Policy Optimization (BAPO), an off-policy RLVR framework to improve the data efficiency in large language models post-training. It dynamically selects training batches by re-evaluating historically difficult samples and reusing high-quality ones, while holding a lower bound guarantee for policy improvement. Extensive experiments further demonstrate that BAPO achieves an average 12.5\% improvement over GRPO across mathematics, planning, and visual reasoning tasks. Crucially, BAPO successfully resolves 40.7\% of problems that base models consistently fail to solve.

We propose Legato, a new end-to-end model for optical music recognition (OMR), a task of converting music score images to machine-readable documents. Legato is the first large-scale pretrained OMR model capable of recognizing full-page or multi-page typeset music scores and the first to generate documents in ABC notation, a concise, human-readable format for symbolic music. Bringing together a pretrained vision encoder with an ABC decoder trained on a dataset of more than 214K images, our model exhibits the strong ability to generalize across various typeset scores. We conduct comprehensive experiments on a range of datasets and metrics and demonstrate that Legato outperforms the previous state of the art. On our most realistic dataset, we see a 68\% and 47.6\% absolute error reduction on the standard metrics TEDn and OMR-NED, respectively.

Existing Temporal Knowledge Graph (TKG) representation learning approaches focus on modeling entity correlations. However, since TKG datasets are constructed from events, which inherently contain heterogeneous causalities, focusing solely on entity or relation level correlations is inadequate for event prediction in TKGs. Although a TKG structural causal model can be established as a theoretical framework for event level causality disentangling, practical disentanglement is non-trivial due to the lack of explicit supervision signals. To this end, we propose a Heterogeneous Event causality Disentangling Representation learning Approach (HEDRA) for TKG reasoning, which is the first work that focuses on disentangling heterogeneous causalities at the event level in TKGs. Specifically, a counterfactual detector module is proposed to disentangle non-causality by leveraging event importance and distributional discrepancies of event representations. Moreover, an Instrumental Variable (IV)-guided disentangling module is proposed to disentangle spurious causality by constructing IVs, which can produce robust event representations against spurious causality through multi-view causality subgraphs. Finally, an evolutionary orthogonal module is proposed to separate dynamic causality from static causality for event prediction. Comprehensive experiments on five real-world datasets demonstrate that HEDRA achieves the state-of-the-art performance. The source code of HEDRA is available at https://anonymous.4open.science/r/HEDRA-8A2F.

Federated learning (FL) is increasingly adopted in domains like healthcare, where data privacy is paramount. A fundamental challenge in these systems is statistical heterogeneity—the fact that data distributions vary significantly across clients (e.g., different hospitals may treat distinct patient demographics). While current FL algorithms focus on aggregating model updates from these heterogeneous clients, the potential of the central server remains under-explored. This paper is motivated by a healthcare scenario: could a central server not only coordinate model training but also guide a new patient to the hospital best equipped for their specific condition? We generalize this idea to propose a novel paradigm for FL systems where the server actively guides the allocation of new tasks or queries to the most appropriate client. To enable this, we introduce a density ratio model and empirical likelihood-based framework that simultaneously addresses two goals: (1) learning effective local models on each client, and (2) finding the best matching client for a new query. Empirical results demonstrate the framework's effectiveness on benchmark datasets, showing improvements in both model accuracy and the precision of client guidance compared to standard FL approaches. This work opens a new direction for building more intelligent and resource-efficient FL systems that leverage heterogeneity as a feature, not just a bug.

A fundamental quest in neuroscience is to find the preferred stimulus of a sensory neuron. This search lays the foundation for understanding how selectivity emerges in the primate visual stream---from simple edge-detecting neurons to highly-selective "grandmother" neurons---as well as for the architectures and activation functions of deep neural networks. The prevailing notion is that a visual neuron primarily responds to a single preferred visual feature like an oriented edge or object identity, resulting in a "one-tailed" distribution of responses to natural images. However, surprisingly, we instead find "two-tailed" response distributions of neurons in higher-order visual cortex (macaque V4), suggesting that V4 neurons have both preferred and anti-preferred stimuli. We ran further experiments to validate the existence of anti-preferred stimuli in V4. We find that these anti-preferred stimuli help to shape a neuron's tuning: Only a small number of preferred and anti-preferred images are needed to estimate the rest of a neuron's tuning. Moreover, in a psychophysics task, humans rely on anti-preferred images to interpret and predict V4 stimulus tuning; this was not the case for hidden units from a deep neural network. We find that the preferred and anti-preferred visual features, while clearly distinguishable for individual neurons, are not easily distinguishable across neurons. Thus, the V4 population seemingly encodes anti-preferred stimuli to double its capacitity for feature selectivity. To encourage future experiments searching for anti-preferred stimuli, we release a tool called ImageBeagle to efficiently "hunt" for a neuron's preferred and anti-preferred stimuli by traversing the nearest neighbor graph of 30 million natural images. Overall, we establish anti-preferred stimuli as an important encoding property of V4 neurons. Our work embarks on a new quest in neuroscience to search for anti-preferred stimuli along the visual stream as well as update our deep neural network models of visual cortex to account for the two-tailed response distributions of neurons.