ICML 2026 Papers

Regional climate prediction presents unique challenges for time series foundation models, which typically process temporal patterns through single-pass inference. Expert climatologists, in contrast, employ multi-scale temporal analysis and iterative refinement based on systematic error diagnosis. We present RGMR (Residual-Guided Multi-Resolution Refinement), an inference-time framework that adapts pre-trained foundation models to perform structured coarse-to-fine refinement for climate forecasting without updating backbone parameters. Applied to drought forecasting using the Standardized Precipitation Evapotranspiration Index (SPEI), RGMR is architecture-agnostic across the three TSFM backbones evaluated per site (TimesFM, TimeGPT, TabPFN) and consistently lowers test-set MSE on three South Australian sites and three additional regions outside South Australia. Applied to TimesFM, the wrapper reduces one-month-ahead SPEI MSE by up to 18.9\% across the three South Australian sites (mean reduction $\approx$18.7\%). Overall, RGMR provides a practical route for deploying frozen TSFMs in regional climate forecasting workflows.

Large Language Models have shown strong capabilities in complex problem solving, yet many agentic systems remain difficult to interpret and control due to opaque internal workflows. While some frameworks offer explicit architectures for collaboration, many deployed agentic systems operate as black boxes to users. We address this by introducing Agentic Workflow Reconstruction (AWR), a new task aiming to synthesize an explicit, interpretable stand-in workflow that approximates a black-box system using only input--output access. We propose AgentXRay, a search-based framework that formulates AWR as a combinatorial optimization problem over discrete agent roles and tool invocations in a chain-structured workflow space. Unlike model distillation, AgentXRay produces editable white-box workflows that match target outputs under an observable, output-based proxy metric, without accessing model parameters. To navigate the vast search space, AgentXRay employs Monte Carlo Tree Search enhanced by a scoring-based Red-Black Pruning mechanism, which dynamically integrates proxy quality with search depth. Experiments across diverse domains demonstrate that AgentXRay achieves higher proxy similarity and reduces token consumption compared to unpruned search, enabling deeper workflow exploration under fixed iteration budgets.

We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to analytically evaluate plane-wave coefficients via the Poisson summation formula. This formulation delegates non-local and periodic behavior to analytic transforms, enabling reconstruction of the full periodic charge density with a single inverse FFT. By avoiding explicit real-space grid probing, periodic image summation, and spherical harmonic expansions, ELECTRAFI matches or exceeds state-of-the-art accuracy across periodic benchmarks while being up to $633\times$ faster than the strongest competing method, reconstructing crystal charge densities in a fraction of a second. When used to initialize DFT calculations, ELECTRAFI reduces total DFT compute cost by up to $\sim$20 \%, whereas slower charge density models negate savings due to high inference times. Our results show that accuracy and inference cost jointly determine end-to-end DFT speedups, and motivate our focus on efficiency.

We study a stylized social learning dynamics where self-interested agents collectively follow a simple multi-armed bandit protocol. Each agent controls an "episode": a short sequence of consecutive decisions. Motivating applications include users repeatedly interacting with an AI, or repeatedly shopping at a marketplace. While agents are incentivized to explore within their respective episodes, we show that the aggregate exploration fails: e.g., its Bayesian regret grows linearly over time. In fact, such failure is a (very) typical case, not just a worst-case scenario. This conclusion persists even if an agent's per-episode utility is some fixed function of the per-round outcomes: e.g., $\min$ or $\max$, not just the sum. Thus, externally driven exploration is needed even when some amount of exploration happens organically.

Modern cloud systems rely on architectures with many interconnected microservices, which enable scalability and flexibility but make troubleshooting failures difficult. Identifying the root cause requires navigating complex dependencies, often beyond the capacity of domain experts. Causal models offer a principled approach to root cause analysis (RCA), but prior methods are typically sample inefficient, as they assume access to the full causal graph or require large numbers of post-failure interventions. We introduce Bayesian Root Cause Discovery (BRCD), which leverages a partial causal structure (a CPDAG learned during the pre-failure period) and performs Bayesian inference without enumerating all DAGs from each interventional Markov equivalence class ($\mathcal{I}$-MEC) for each root cause candidate. Using a recent uniform DAG sampling framework (Wienöbst et al., 2023), BRCD provides the first statistical consistency guarantees for nonparametric RCA, with both identifiability and finite-sample posterior bounds under $\varepsilon$-vanishing approximation. Empirically, across synthetic benchmarks and three microservice systems (Online Boutique, Sockshop, Petshop), BRCD achieves state-of-the-art top-$l$ accuracy while remaining effective in low-failure-sample regimes and scaling to large graphs.

Reinforcement Learning with Verifiable Rewards (RLVR) is increasingly viewed as a tree pruning mechanism. However, we identify a systemic pathology termed Recursive Space Contraction (RSC), an irreversible collapse driven by the combined dynamics of positive sharpening and negative squeezing, where the sampling probability of valid alternatives vanishes. While Kullback-Leibler (KL) regularization aims to mitigate this, it imposes a rigid Shape Matching constraint that forces the policy to mimic the reference model's full density, creating a gradient conflict with the sharpening required for correctness. We propose Anchored Policy Optimization (APO), shifting the paradigm from global Shape Matching to Support Coverage. By defining a Safe Manifold based on the reference model's high-confidence support, APO permits aggressive sharpening for efficiency while selectively invoking a restorative force during error correction to prevent collapse. We theoretically derive that APO serves as a gradient-aligned mechanism to maximize support coverage, enabling an Elastic Recovery that re-inflates valid branches. Empirical evaluations on mathematical benchmarks demonstrate that APO breaks the accuracy-diversity trade-off, significantly improving Pass@1 while restoring the Pass@K diversity typically lost by standard policy gradient methods.

Knowledge augmentation has significantly enhanced the performance of Large Language Models (LLMs) in knowledge-intensive tasks. However, existing methods typically operate on the simplistic premise that model performance equates with internal knowledge, overlooking the knowledge-confidence gaps that lead to overconfident errors or uncertain truths. To bridge this gap, we propose a novel meta-cognitive framework for reliable knowledge augmentation via differentiated intervention and alignment. Our approach leverages internal cognitive signals to partition the knowledge space into mastered, confused, and missing regions, guiding targeted knowledge expansion. Furthermore, we introduce a cognitive consistency mechanism to synchronize subjective certainty with objective accuracy, ensuring calibrated knowledge boundaries. Extensive experiments demonstrate the our framework consistently outperforms strong baselines, validating its rationality in not only enhancing knowledge capabilities but also fostering cognitive behaviors that better distinguish knowns from unknowns. All codes are available at https://github.com/AI9Stars/Know-More-Know-Clearer.

Reinforcement learning-based Multimodal Large Language Models (MLLMs) provide new perspectives for visual grounding, yet face significant challenges in Camouflaged Object Detection (COD) where objects blend seamlessly with backgrounds. This stems primarily from: difficulties in multi-object matching, the detrimental effects of low-quality samples, and erroneously localizing visual distractors with similar textures to true objects. We propose Progressive Matching and Semantic-aware Policy Optimization (PMSPO), a curriculum learning-based framework that employs Sinkhorn multi-object matching IoU reward during training for multi-object alignment, utilizes Positive Learning Gain Filtering (PLGF) to curate high-quality samples, and transforms deep visual features into semantic contrastive reward rules to calibrate target background semantics. Experiments on COD benchmarks demonstrate that PMSPO achieves state-of-the-art (SOTA) performance among reinforcement learning methods across all evaluation metrics.

Regular expressions (regexes) frequently exhibit super-linear worst-case behavior in regex engines, exposing software to Regex Denial-of-Service (ReDoS) attacks. Detecting such vulnerabilities is challenging, especially for extended features such as lookarounds and backreferences: existing static approaches are efficient but often lack support for extended features, whereas dynamic and hybrid approaches reduce false positives by executing regex matching on real engines, but incur high runtime overhead. To address this trade-off, we propose ReDoS-MotifGNN (RMGNN), a motif-based graph learning framework for ReDoS detection that leverages the low inference latency of graph neural networks (GNNs). RMGNN converts regexes into Heterogeneous Regex Graphs (HRGs) and encodes three ReDoS-related motifs into HRGs to incorporate domain priors, while preserving the syntactic structure and extended features of the input regex. Furthermore, it applies heterogeneous propagation with kernel-guided motif learning to capture multi-scale semantics, which are fused via residual cross-attention for robust prediction. Comprehensive evaluation on four real-world datasets (over 317k regexes) demonstrates that RMGNN outperforms six state-of-the-art baselines in F1-score and achieves an average 244$\times$ speedup over the top F1-performing baseline.

While state-of-the-art language models (LMs) surpass the vast majority of humans in certain domains, their reasoning remains largely opaque, reducing trust and risking deception and hallucination. In this work, we introduce the Prototype Transformer (ProtoT)—an autoregressive LM architecture that replaces the quadratic-cost self-attention in the transformer with a linear-cost module based on prototypes (parameter vectors). In ProtoT, the prototypes create communication channels aggregating contextual information at different time scales. We show that this leads to the prototypes automatically capturing nameable concepts (e.g. “woman”) during training, and it provides the potential to interpret the model’s reasoning and do targeted edits of its behavior. Compared to baselines, ProtoT scales well with model and data size, shows robustness to input perturbations, and performs well on text generation and downstream tasks (GLUE). These results suggest that ProtoT is a promising step toward autoregressive language models that are more interpretable by design.

Online conformal prediction (OCP) seeks prediction intervals that achieve long-run $1-\alpha$ coverage for arbitrary (possibly adversarial) data streams, while remaining as informative as possible. Existing OCP methods often require manual learning-rate tuning to work well, and may also require algorithm-specific analyses. Here, we develop a general regret-to-coverage theory for interval-valued OCP based on the $(1-\alpha)$-pinball loss. Our first contribution is to identify *linearized regret* as a key notion, showing that controlling it implies coverage bounds for any online algorithm. This relies on a black-box reduction that depends only on the Fenchel conjugate of an upper bound on the linearized regret. Building on this theory, we propose UP-OCP, a parameter-free method for OCP, via a reduction to a two-asset portfolio selection problem, leveraging universal portfolio algorithms. We show strong finite-time bounds on the miscoverage of UP-OCP, even for polynomially growing predictions. Extensive experiments support that UP-OCP delivers consistently better size/coverage trade-offs than prior online conformal baselines.

Generative Flow Networks (GFlowNets) enable fine-tuning large language models to approximate reward-proportional posteriors, but they remain prone to mode collapse, manifesting as prefix collapse and length bias. We attribute this to two factors: (i) weak credit assignment to early prefixes, and (ii) biased replay that induces a shifted, non-representative training flow distribution. We propose Rooted absorbed prefix Trajectory Balance (RapTB), an objective that anchors subtrajectory supervision at the root and propagates terminal rewards to intermediate prefixes via absorbed suffix-based backups, providing dense prefix-level learning signals. To mitigate replay-induced distribution shift, we further introduce SubM, a submodular replay refresh strategy that promotes both high reward and diversity. Empirically, on tasks such as molecule generation with LLM using SMILES strings, RapTB combined with SubM consistently improves optimization performance and molecular diversity while preserving high validity.

Identifying feature representations in language models is a central task in mechanistic interpretability. Several recent studies have made the observation that feature representations can be inferred in some cases from singular vectors of attention matrices. However, sound justification for this phenomenon is lacking. In this paper we address that question, asking: why and when do singular vectors align with features? First, we demonstrate that singular vectors robustly align with features in a model where features can be directly observed. We then show theoretically that such alignment is expected under a range of conditions. We close by asking how, operationally, alignment may be recognized in real models where feature representations are not directly observable. We identify *sparse attention decomposition* as a testable prediction of alignment, and show evidence that it emerges in real models in a manner consistent with predictions. Together these results suggest that alignment of singular vectors with features can be a sound and theoretically justified basis for feature identification in language models.

Large Language Models (LLMs) frequently generate output that contradicts explicit input evidence, limiting their reliability in real-world applications. We identify cognitive inertia in LLMs—a tendency to overly rely on co-occurrence associations learned during pretraining and to resist adaptation when conflicting input evidence appears—as a critical factor behind such hallucinations. We further empirically show that adherence to input evidence declines as co-occurrence associations are strengthened—driven by either higher data frequency or intensified training. Inspired by human counter-inertial thinking, we propose an adaptive counter-inertial reasoning framework that probes input-related cognitive inertia in the LLM and generates adaptive counter-inertial reminders, which are then injected into the prompt to promote evidence-based reasoning. Experiments on co-occurrence induction datasets show that LLMInertia reduces hallucination rates by up to 35\% and improves accuracy by up to 35.68\%. Extensive evaluations on four context-rich summarization and QA datasets, across three LLM backbones of varying scales, further validate its effectiveness and robustness. Our work provides new insight into the causes of input-unfaithful hallucinations in LLMs, contributing to the development of more reliable AI.

Large Language Model (LLM)-based scientific agents have accelerated scientific discovery, yet they often suffer from significant inefficiencies due to adherence to fixed initial priors. Existing approaches predominantly operate within a static hypothesis space, which restricts the discovery of novel phenomena, resulting in computational waste when baseline theories fail. To address this, we propose shifting the focus from searching hypotheses to evolving the underlying scientific principles. We present $\textbf{PiEvo}$, a principle-evolvable framework that treats scientific discovery as Bayesian optimization over an expanding principle space. By integrating Information-Directed Hypothesis Selection via Gaussian Process and an anomaly-driven augmentation mechanism, PiEvo enables agents to autonomously refine their theoretical worldview. Evaluation across four benchmarks demonstrates that PiEvo (1) achieves an average solution quality of up to 90.81\%$\sim$93.15\%, representing a 29.7\%$\sim$31.1\% improvement over the state-of-the-art, (2) attains an 83.3\% speedup in convergence step via significantly reduced sample complexity by optimizing the compact principle space, and (3) maintains robust performance across diverse scientific domains and LLM backbones. Code is publicly available at github.com/amair-lab/PiEvo.

This paper presents a theoretical framework that explains why fine-tuning small, randomly selected subnetworks (slices) within pre-trained models is sufficient for downstream adaptation. We establish that pretrained networks exhibit a universal winning slice property, arising from two phenomena: (1) spectral balance— the eigenspectra of different weight matrix slices are remarkably similar—and (2) high task energy—their backbone representations (pretrained weights) retain rich, task-relevant features. This leads to the Universal Winning Slice Hypothesis, which provides a theoretical foundation for parameter-efficient fine-tuning (PEFT) in large-scale models. Inspired by this, we propose SliceFine, a PEFT method that uses this inherent redundancy by updating only selected slices of the origi- nal weights—introducing zero new parameters, unlike adapter-based approaches. Empirically, SliceFine matches the performance of SOTA PEFT methods across various language and vision tasks, while significantly improving training speed, memory efficiency, and model compactness. Our work bridges theory and prac- tice, offering a theoretically grounded alternative to existing PEFT techniques.

Continual learning (CL) aims to train models sequentially over multiple domains without forgetting previously learned knowledge. However, existing CL methods optimize for in-domain performance and are therefore prone to learning spurious, domain-specific cues ("shortcut learning"), which limits generalization to unseen domains after deployment. In this paper, we address this limitation through *continual learning of domain-invariant representation*. We introduce a broad class of CL methods that sequentially learn representations capturing invariant structures across domains. Our methods are motivated by the observation that such invariant structures often preserve the underlying causal mechanisms, which can reduce the risk of overfitting to domain-specific cues and thus offer better out-of-domain generalization. Our proposed CL methods combine replay-based training with a tailored sequential invariance alignment to learn---and preserve---invariant structures over time. We evaluate our methods under a deployment-oriented protocol that measures performance on unseen target domains. Across six benchmark and real-world datasets spanning vision, medicine, manufacturing, and ecology, our methods consistently outperform existing CL baselines in terms of generalization to unseen target domains. As an ablation, we further show that naïve extensions of sequential training with existing domain-invariant representation learning (DIRL) methods provide only limited benefits. To the best of our knowledge, this is the first work to develop domain-invariant representation methods for CL.

Recovering multiple physical parameters from high-dimensional optical measurements remains challenging in computational optics. We present *MMPD-Bench*, a pioneering benchmark that reframes multi-polarimetric modalities decomposition from Mueller matrix observations as a *modality fission* problem under the multi-modal learning paradigm. By replacing iterative numerical inversion with deep surrogate models, MMPD-Bench provides data, standardized solutions and evaluations to address the multi-physics modalities generation challenge. We benchmark representative architectures to this problem, including state-space models, vision transformers, conditional diffusion models, and neural operators, under a multi-faceted evaluation protocol that jointly assesses perceptual fidelity, physical consistency, robustness, and computational efficiency. Our analysis reveals non-trivial trade-offs between accuracy and robustness in accelerated high-fidelity polarimetric decomposition, highlighting key limitations of existing surrogates. To support reproducible research, we open-source the full codebase, together with a large-scale dataset of 21,412 high-resolution Mueller matrix observations acquired through extensive polarimetric measurements. We invite the community to further advance the intersection of polarization optics and multimodal representation learning.

In critical domains like clinical reporting, legal analysis, and policy drafting, large language models (LLMs) are increasingly expected to produce extended, fact‑rich narratives rather than isolated sentences. Reliable uncertainty quantification in such long‑form outputs is crucial. Existing techniques either assign a single confidence score to an entire paragraph or evaluate factual consistency by comparing extracted atomic facts across multiple generations. Some recent approaches represent fact–paragraph relationships using bipartite entailment graphs and derive uncertainty from fact centrality. However, these methods ignore the explicit dependencies among facts within a paragraph and the structural and semantic variation across multiple LLM outputs for the same prompt, missing a key source of uncertainty specific to long‑form generation. We propose **GAUSS** (**G**raph‑**A**ssisted **U**ncertainty **Q**uantification using **S**tructure and **S**emantics), a principled framework that models each generated paragraph as a semantic graph of atomic facts and their relations. We posit that uncertainty arises from structural and semantic discrepancies among these graphs across different samples. **GAUSS** quantifies uncertainty as the expected alignment cost between the semantic graph of an anchor paragraph and those of alternative generations. By capturing both semantic content and structural coherence, **GAUSS** offers a more interpretable and theoretically grounded measure of uncertainty than coarse, sentence‑level scores.