ICML 2026 Papers

The maximal coding rate reduction ($\text{MCR}^2$) objective is proposed for learning low-dimensional subspace representations and for principled deep model design, where layer structures are derived by unrolling its optimization steps. However, existing methods motivated by this objective do not fully adhere to design principles implied by the $\text{MCR}^2$ gradient, which weakens the principled and interpretable foundations of the resulting models. In this work, we introduce PACEAttention, a novel principled attention mechanism inspired by the *geometric insight* of $\text{MCR}^2$, whose gradient-based updates move features along directions shaped by the underlying low-dimensional feature structure. Our method captures this structure by leveraging randomization to guide feature updates. This principled construction enables the resulting PACENet to exhibit enhanced interpretability, with different heads attending to distinct image regions and capturing *fine-grained* structures under simple supervised training. Experiments demonstrate that PACEAttention achieves superior performance and more stable scalability than previous principled modules while remaining low complexity.

To define a steepest descent method over a neural network, we need to choose a norm for each layer, a way to aggregate these norms across layers, and whether to use normalization. We systematically explore different alternatives for aggregating norms across layers, both formalizing existing combinations of Adam and the recently proposed Muon as a type of non-Euclidean gradient descent, and deriving new variants of the Muon optimizer. Through a comprehensive experimental evaluation of the optimizers within our framework, we find that Muon is sensitive to the choice of learning rate, whereas a new variant we call MuonMax is significantly more robust. We then show how to combine any non-Euclidean gradient method with model based momentum (known as Momo). The new Momo variants of Muon are significantly more robust to hyperparameter tuning, and often achieve a better validation score. Thus for new tasks, where the optimal hyperparameters are not known, we advocate for using Momo in combination with MuonMax to save on costly hyperparameter tuning.

Multimodal time series forecasting has garnered significant attention for its potential to provide more robust and accurate predictions than traditional single-modality models by leveraging rich information inherent in other modalities. However, due to fundamental challenges in modality alignment, existing methods often struggle to effectively incorporate multimodal data into predictions, particularly textual information that has a causal influence on time series fluctuations, such as emergency reports and policy announcements. In this paper, we reflect on the role of textual information in numerical forecasting and propose **Ti**me series transformers with Multimodal **Mi**xture-of-Experts, **TiMi**, to unleash the causal reasoning capabilities of LLMs. Concretely, TiMi utilizes language models to generate inferences on future developments, which then serve as guidance for time series forecasting. To seamlessly integrate both exogenous factors and time series into predictions, we introduce a Multimodal Mixture-of-Experts (MMoE) module as a lightweight plug-in to empower Transformer-based time series models for multimodal forecasting, eliminating the need for explicit representation-level alignment. Experimentally, our proposed TiMi demonstrates consistent state-of-the-art performance on sixteen real-world multimodal forecasting benchmarks, outperforming advanced baselines while offering strong adaptability and interpretability.

We study the problem of monitoring model performance in dynamic environments where labeled data are limited. To this end, we propose prediction-powered risk monitoring (PPRM), a semi-supervised risk-monitoring approach based on prediction-powered inference (PPI). PPRM constructs anytime-valid lower bounds on the running risk by combining synthetic labels with a small set of true labels. Harmful shifts are detected via a threshold-based comparison with an upper bound on the nominal risk, satisfying assumption-free finite-sample guarantees on the type-I error. We demonstrate the effectiveness of PPRM through extensive experiments on image classification, large language model (LLM), and telecommunications monitoring tasks.

Chain-of-thought (CoT) reasoning has proven effective for enhancing problem-solving in large language models. However, when applied to multimodal LLMs (MLLMs), existing CoT approaches suffer from a fundamental limitation: they perform reasoning entirely in text without accessing visual features during the reasoning process. After initial visual encoding, image information becomes inaccessible, forcing models to reason based solely on whatever was captured in the initial description, which forms a `vision-blind reasoning' paradigm that limits fine-grained visual extraction, error verification, and adaptive attention. We propose Text-Visual Interleaved Chain-of-Thought (TVI-CoT), a framework that enables explicit interleaving of textual reasoning and visual feature access through learnable control tokens ($\langle\text{Think}\rangle$, $\langle\text{Look}\rangle$, $\langle\text{Answer}\rangle$). These tokens allow dynamic switching between reasoning and visual grounding, attending to relevant image regions conditioned on the evolving reasoning state. Experiments on eight benchmarks demonstrate state-of-the-art results among MLLM-based CoT methods and notable performance boost compared to the baseline: +6.1\% on MMMU, +3.8\% on MathVerse, +3.4\% on MathVista, and +3.4\% on ScienceQA. Code is available at https://github.com/hulianyuyy/TVI-CoT.

*De novo* functional protein design aims to generate protein sequences that realize specified biochemical functions without relying on evolutionary templates, enabling broad applications in biotechnology and medicine. Existing approaches adopt either direct function-to-sequence mapping or decoupled structure-sequence generation strategies but often fail to achieve functionality and foldability simultaneously. To address this, we propose **CodeFP**, a **Co**-generative protein language model for ***de** novo* **F**unctional **P**rotein design that simultaneously decodes sequence and structure tokens, thereby enabling superior simultaneous realization of functionality and foldability. CodeFP utilizes functional local structures to enrich functional semantic encodings, overcoming the suboptimal translation of flat encodings into structure tokens, while introducing auxiliary functional supervision to alleviate training ambiguity stemming from the one-to-many structure-to-token mapping. Extensive experiments show that CodeFP consistently achieves average improvements of 6.1\% in functional consistency and 3.2\% in foldability over the strongest baseline.

Time series is a pervasive data type across various application domains, rendering the reasonable solving of diverse time series tasks a long-standing goal. Recent advances in large language models (LLMs), especially their reasoning abilities unlocked through reinforcement learning (RL), have opened new opportunities for tackling tasks with long Chain-of-Thought (CoT) reasoning. However, leveraging LLM reasoning for time series remains infancy, hindered by the absence of carefully curated time series CoT data for training, limited data efficiency caused by underexplored data scheduling, and the lack of RL algorithms tailored for exploiting such time series CoT data. In this paper, we introduce VeriTime, a framework that tailors LLMs for time series reasoning through data synthesis, data scheduling, and RL training. First, we propose a data synthesis pipeline that constructs a time series–text multimodal dataset with process-verifiable annotations. Second, we design a data scheduling mechanism that arranges training samples according to a principled hierarchy of difficulty and task taxonomy. Third, we develop a two-stage reinforcement finetuning featuring fine-grained, multi-objective rewards that leverages verifiable process-level CoT data. Extensive experiments show that VeriTime substantially boosts LLM performance across diverse time series reasoning tasks. Notably, it enables compact 3B–4B models to achieve reasoning capabilities on par with or exceeding those of larger proprietary LLMs.

Existing language-image pre-training for remote sensing object detection is constrained by Monolithic Label Learning, which relies on exhaustively enumerating open-set categories via black-box data to acquire fine-grained representations, creating a dependency incompatible with the domain's inherent data scarcity. To transcend this bottleneck, we propose SLIP-RS, establishing a Structured-Attribute Decoupling Paradigm that maps the open-ended category space into a finite, physically meaningful attribute space, unlocking fine-grained discriminability via explicit structural logic. This paradigm is realized via two technical pillars: (1) Structured-Attribute Contrastive Learning, which enforces the learning of decoupled intrinsic visual logic via combinatorial attribute augmentation; and (2) Conformal Attribute Reliability Engine, which leverages conformal prediction theory to rigorously distill high-fidelity supervision from noisy sources, yielding RS-Attribute-15M, the largest dataset with over 15 million attribute annotations. Extensive experiments demonstrate that SLIP-RS establishes unprecedented performance in fine-grained detection and cross-domain generalization, validating structured attributes as a vital foundation for scalable remote sensing models.

Generative modeling of neural network parameters is often tied to architectures because standard parameter representations rely on known weight-matrix dimensions. Generation is further complicated by permutation symmetries that allow networks to model similar input-output functions while having widely different, unaligned parameterizations. In this work, we introduce Neural Network Diffusion Transformers (NNiTs), which generate weights in a width-agnostic manner by tokenizing weight matrices into patches and modeling them as locally structured fields. We establish that Graph HyperNetworks (GHNs) with a convolutional neural network (CNN) decoder structurally align the weight space, creating the local correlation necessary for patch-based processing. Focusing on Multilayer Perceptrons (MLPs), where permutation symmetry is especially apparent, NNiTs generate fully functional networks across a range of architectures. Our approach jointly models discrete architecture tokens and continuous weight patches within a single sequence model. On ManiSkill3 robotics tasks, NNiT achieves $>85\%$ success on architecture topologies unseen during training, while baseline approaches fail to generalize; the same pipeline also generalizes to MNIST classification beyond the robotic control setting.

Bayesian optimization (BO) selects evaluation points for expensive black-box objectives using Gaussian process (GP) predictive distributions. Kernel choice and hyperparameter selection can lead to miscalibrated predictive distributions and an inappropriate exploration--exploitation trade-off. For minimization, sampling criteria such as expected improvement (EI) depend on the predictive distribution below the current best value, so lower-tail miscalibration directly affects the sampling decision. This article studies goal-oriented calibration of GP predictive distributions below a low threshold $t$ in the noiseless setting, for standard GP models with hyperparameters selected by maximum likelihood. A framework for predictive reliability below $t$ is introduced, based on two notions of spatial calibration: occurrence calibration over the design space and thresholded $\mu$-calibration on sublevel sets of the form $\lbrace x\in\mathbb{X}, f(x)\le t \rbrace$. Building on this framework, we propose tcGP, a post-hoc method that calibrates GP predictive distributions below $t$, and we show that the resulting EI-based global optimization algorithm remains dense in the design space. Experiments on standard benchmarks show improved lower-tail calibration and BO performance relative to standard GP models and globally calibrated GP models.

Fine-tuning-as-a-Service (FaaS) enables personalization of large language models (LLMs), but it can weaken safety-alignment under harmful fine-tuning attacks. Recent work has shown that activating harmful-behavior modules during fine-tuning can prevent models from learning undesired behaviors, but its mechanism remains unclear. In this paper, we revisit temporary jailbreaking as a defense against harmful fine-tuning and provide a gradient-level analysis showing that it saturates safety-degrading gradients while preserving benign task-relevant gradients. Based on this insight, we propose a **Buffer-and-Reinforce fine-tuning framework** that buffers harmful updates during user fine-tuning and reinforces safety after adaptation. Specifically, BufferLoRA induces temporary jailbreaking as a removable adapter to reduce harmful updates during user fine-tuning. After adaptation, ReinforceLoRA, trained to recover refusal behavior under the temporarily jailbroken state, is integrated with UserLoRA via QR decomposition-based merging to reinforce safety while preserving user-task performance. Extensive experiments show that our framework achieves superior safety and utility with no additional safety data during user fine-tuning and minimal computational cost.

Code Large Language Models (CLLMs) serve as the core of modern code agents, enabling developers to automate complex software development tasks. In this paper, we present Poison-with-Style (PwS), a practical and stealthy model poisoning attack targeting CLLMs. Unlike prior attacks that assume an active adversary capable of directly embedding explicit triggers (e.g., specific words) into developers' prompts during inference, PwS leverages developers' code styles as covert triggers implicitly embedded within their prompts. PwS introduces a novel data collection method and a two-step training strategy to fine-tune CLLMs, causing them to generate vulnerable code when prompts contain trigger code styles while maintaining normal behavior on other prompts. Experimental results on Python code completion tasks show that PwS is robust against state-of-the-art defenses and achieves high attack success rates across diverse vulnerabilities, while maintaining strong performance on standard code completion benchmarks. For example, PwS-poisoned models generate CWE-20 vulnerable code in 95\% of cases when the trigger code style is used, with less than a 5\% drop in pass@1 performance on the HumanEval and MBPP benchmarks. Our implementation and dataset are here: https://github.com/khangtran2020/pws.

Vision language models (VLMs) often generate hallucination, i.e., content that cannot be substantiated by either textual or visual inputs. Prior work primarily attributes this to over-reliance on linguistic prior knowledge rather than visual inputs. Some methods attempt to mitigate hallucination by amplifying visual token attention proportionally to their attention scores. However, these methods overlook the visual attention sink problem, where attention is frequently misallocated to task-irrelevant visual regions, and neglect cross-modal fusion balance by enhancing only visual attention without adjusting attention to the user query. This can result in amplifying incorrect areas while failing to properly interpret the user query. To address these challenges, we propose a simple yet effective method called Gaze Shift-Guided Cross-modal Fusion Enhancement (GIFT). GIFT pre-computes a holistic visual saliency map by tracking positive changes in visual attention, or "gaze shifts", during user query comprehension, and leverages this map to amplify attention to both salient visual information and the user query at each decoding step. This reduces the impact of visual attention sink, as irrelevant tokens exhibit minimal shifts, while ensuring balanced cross-modal fusion for well-integrated representation. Extensive experiments show that GIFT effectively mitigates hallucination in VLMs across both generative and classification tasks, achieving up to 20.7% improvement over greedy decoding, while maintaining general vision-language performance with low computational overhead.

Agent-centered scientific discovery is turning scientific models into always-on computational infrastructure. In this paradigm, AI agents coordinate tools, interpret feedback, and drive high-frequency research loops, requiring domain models that are both accurate and callable in real time. Molecular docking exposes this bottleneck: it provides essential structural feedback for drug discovery, yet current high-fidelity docking and co-folding models remain limited by iterative generative refinement and heavy computation. We present a compute-efficient co-folding framework that turns molecular docking into a sub-second structural primitive. Because docking methods operate under different levels of structural prior, we report accuracy under information-level-matched protocols, comparing blind settings with blind generative methods and interface-informed settings with surface- or interface-informed baselines. Our framework combines two ideas. First, Progressive Consistency Regularization (PCR) compresses diffusion dynamics into reliable few-step inference through reconstruction-anchored consistency tuning. Second, Residual-Safe Quantization preserves high-fidelity residual streams and geometry-sensitive operations in BF16 while quantizing selected compute-intensive linear transformations. Our model achieves state-of-the-art docking accuracy under the matched interface-informed protocol, reports blind docking performance separately under the matched blind protocol, and generates five conformations for a representative 256-token complex in 0.17 seconds on a single NVIDIA H20 GPU, delivering a $>300\times$ speedup over AlphaFold3 under the benchmarked setting. Together, these results move molecular docking from an offline generative simulator toward a real-time structural primitive for agent-centered drug discovery.

Retrieval-augmented generation (RAG) systems typically rely on a single retriever and a single set of hyperparameters, despite facing highly heterogeneous queries that range from simple factoid questions to complex multi-hop reasoning. We propose a method that automatically selects a small, diverse subset of retrievers (a portfolio) from a large pool of candidates, to cover different regions of the target query distribution. We formalize this setting via an expected best-of-$k$ objective over the query distribution and show that it admits an efficient portfolio construction algorithm with near-optimal guarantees. Across multiple QA benchmarks, our learned portfolios and router pipeline consistently outperform single-retriever and naive multi-retriever baselines on both retrieval metrics and answer quality. In addition, compared to inference-time hyperparameter tuning approaches, fixed portfolios enable parallel retrieval and LLM calls, achieving comparable (and sometimes better) accuracy with substantially lower latency and token cost.

World models are central to building AI agents capable of flexible reasoning and planning. Yet current evaluations (i) test only properties measurable from observed interactions, such as next-frame prediction or task return, and (ii) do not test whether a learned model supports diverse queries about the environment. In contrast, humans build *general-purpose* models that can answer many different questions about an environment—including questions that require understanding global structure and counterfactual consequences. We propose *WorldTest*: a protocol for evaluating whether agents learn models that support multiple *environment-level queries*—questions whose answers depend on properties of the full environment, not just observed trajectories. Individually, these queries can target properties (e.g., reachability or the effects of interventions) that no single rollout distribution determines. Collectively, they assess model generality across query types. We instantiate WorldTest as *AutumnBench*, a benchmark of 43 interactive grid-world environments and 129 tasks across three query families for both humans and learning agents. Experiments with 517 human participants and five frontier models on AutumnBench show that humans substantially outperform these models, a gap we attribute to differences in exploration and belief updating.

Biosignals acquired from different locations on the body often provide temporally ordered views of the same underlying physiological process. However, most existing self-supervised learning methods treat these signals as interchangeable views, overlooking the directional temporal dynamics that link them. A canonical example is the relationship between electrocardiography (ECG), which captures the electrical activation initiating each heartbeat, and photoplethysmography (PPG), which records the resulting peripheral pulse delayed by vascular dynamics. To capture this structured relationship, we introduce xMAE, a biosignal pretraining framework that leverages masked cross-modal reconstruction across temporally ordered biosignals as a training-time constraint to encourage physiologically meaningful timing structure in the learned representations. We show that pretraining with xMAE yields representations that outperform both unimodal and multimodal baselines on 15 of 19 downstream tasks, including cardiovascular outcome prediction, abnormal laboratory test detection, sleep staging, and demographic inference, while generalizing across devices, body locations, and acquisition settings. Further analysis suggests that the ECG--PPG timing structure is reflected in the learned PPG representations. Code is available at https://github.com/hzhou3/xMAE.

Digital watermarking is essential for securing generated images from diffusion models. Accurate watermark evaluation is critical for algorithm development, yet existing methods have significant limitations: they lack a unified framework for both residual and semantic watermarks, provide results without interpretability, neglect comprehensive security considerations, and often use inappropriate metrics for semantic watermarks. To address these gaps, we propose **WMVLM**, the first unified and interpretable evaluation framework for diffusion model image **w**ater**m**arking via **v**ision-**l**anguage **m**odels (VLMs). We redefine quality and security metrics for each watermark type: residual watermarks are evaluated by artifact strength and erasure resistance, while semantic watermarks are assessed through latent distribution shifts. Moreover, we introduce a three-stage training strategy to progressively enable the model to achieve classification, scoring, and interpretable text generation. Experiments show WMVLM outperforms state-of-the-art VLMs with strong generalization across datasets, diffusion models, and watermarking methods.

Multimodal Large Language Models (MLLMs) achieve strong performance through instruction tuning, but real-world deployment requires them to continually expand their capabilities, making Multimodal Continual Instruction Tuning (MCIT) essential. Recent methods leverage sparse expert routing to promote task specialization, but we find that the expert routing process suffers from drift as the data distribution evolves. For example, a grounding query that previously activated localization experts may instead be routed to irrelevant experts after learning OCR tasks. Meanwhile, the grounding-related experts can be overwritten by new tasks and lose their original functionality. Such failure reflects two problems: router drift, where expert selection becomes inconsistent over time, and expert drift, where shared experts are overwritten across tasks. Therefore, we propose StAbilized Mixture-of-Experts (SAME) for MCIT. To address router drift, SAME stabilizes expert selection by decomposing routing dynamics into orthogonal subspaces and updating only task-relevant directions. To mitigate expert drift, we regulate expert updates via curvature-aware scaling using historical input covariance in a rehearsal-free manner. SAME also introduces adaptive expert activation to freeze selected experts during training, reducing redundant computation and cross-task interference. We also introduce a new benchmark to evaluate MCIT with long task sequence, and extensive experiments demonstrate SAME's SOTA performance. Code is available at https://github.com/LAMDA-CL/Prism.