ICLR 2026 论文列表

Improving antibody binding to an antigen without antibody-antigen structure information or antigen-specific data remains a critical challenge in therapeutic protein design. In this work, we propose \textbf{\textsc{AffinityEnhancer}}, a framework to improve the affinity of an antibody in a one-shot setting. In the \emph{one‐shot} setting, we start from a single lead sequence—never fine‐tuning on it or using its structure in complex with the antigen or epitope/paratope information—and seek variants that reliably boost affinity. During training, \textsc{AffinityEnhancer} utilizes pairs of related sequences with higher versus lower measured binding in a pan-antigen dataset comprising diverse “environments” (antigens) and a shared structure-aware module that learns to transform low‐affinity sequences into high‐affinity ones, effectively distilling consistent, causal features that drive binding. By incorporating pretrained sequence-structure embeddings and a sequence decoder, our method enables robust generalization to entirely new antibody seeds. Across multiple unseen internal and public seeds, \textsc{AffinityEnhancer} identifies key affinity enhancing mutations on the paratope, outperforms existing structure‐conditioned and inpainting approaches, achieving substantial (in silico) affinity gains in true, one‐shot experiments without ever seeing antigen data.

Large Language Models (LLMs) have shown remarkable success, and their multimodal expansions (MLLMs) further unlock capabilities spanning images, videos, and other modalities beyond text. However, despite this shift, prompt optimization approaches, designed to reduce the burden of manual prompt crafting while maximizing performance, remain confined to text, ultimately limiting the full potential of MLLMs. Motivated by this gap, we introduce the new problem of multimodal prompt optimization, which expands the prior definition of prompt optimization to the multimodal space defined by the pairs of textual and non-textual prompts. To tackle this problem, we then propose the Multimodal Prompt Optimizer (MPO), a unified framework that not only performs the joint optimization of multimodal prompts through alignment-preserving updates but also guides the selection process of candidate prompts by leveraging earlier evaluations as priors in a Bayesian-based selection strategy. Through extensive experiments across diverse modalities that go beyond text, such as images, videos, and even molecules, we demonstrate that MPO outperforms leading text-only optimization methods, establishing multimodal prompt optimization as a crucial step to realizing the potential of MLLMs.

Neural collapse (NC) plays a key role in understanding deep neural networks. However, existing empirical and theoretical studies of NC focus on one single task. This paper studies neural collapse in multi-task learning. We consider two standard feature-based multi-task learning scenarios: Single-Source Multi-Task Classification (SSMTC) and Multi-Source Multi-Task Classification (MSMTC). Interestingly, we find that the task-specific linear classifier and features converge to the Simplex Equiangular Tight Frame (ETF) in the setting of MSMTC. In the setting of SSMTC, task-specific linear classifier converges to the task-specific ETF and these task-specific ETFs are mutually orthogonal. Moreover, the shared features across tasks converge to the scaled sum of the weight vectors associated with the task-specific labels in each task's classifier. We also provide the theoretical guarantee for our empirical findings. Through detailed analysis, we uncover the mechanism of MTL where each task learns task-specific latent features that together form the shared features. Moreover, we reveal an inductive bias in MTL that task correlation reconfigures the geometry of task-specific classifiers and promotes alignment among the features learned by each task.

Complex causal systems with interdependent variables require inference from heterogeneous observations that vary in spatial resolution, temporal frequency, and noise characteristics due to data acquisition constraints. Existing multi-modal fusion approaches assume uniform data quality or complete observability -- assumptions often violated in real-world applications. Current methods face three limitations: they treat causally-related variables independently, failing to exploit causal relationships; they cannot integrate multi-resolution observations effectively; and they lack theoretical frameworks for cascaded approximation errors. We introduce the Score-based Variational Graphical Diffusion Model (SVGDM), which integrates score-based diffusion within causal graphical structures for inference under heterogeneous incomplete observations. SVGDM introduces causal score decomposition enabling information propagation across causally-connected variables while preserving original observation characteristics. Diffusion provides a natural way to model scale-dependent sensing noise, which is common in remote-sensing, climate, and physical measurement systems, while the causal graph encodes well-established mechanistic dependencies between latent processes. We provide theoretical analysis and demonstrate superior performance on both synthetic and real-world datasets compared to relevant baselines.

Automating data visualization from natural language is crucial for data science, yet current systems struggle with complex datasets containing multiple files and iterative refinement. Existing approaches, including simple single- or multi-agent systems, often oversimplify the task, focusing on initial query parsing while failing to robustly manage data complexity, code errors, or final visualization quality. In this paper, we reframe this challenge as a collaborative multi-agent problem. We introduce CoDA, a multi-agent system that employs specialized LLM agents for metadata analysis, task planning, code generation, and iterative reflection. We formalize this pipeline, demonstrating how metadata-focused analysis bypasses token limits and quality-driven refinement ensures robustness. Extensive evaluations show CoDA achieves substantial gains in the overall score, outperforming competitive baselines by up to 41.5%. This work demonstrates that the future of visualization automation lies not in isolated code generation but in integrated, collaborative agentic workflows.

While LLM agents can plan multi-step tasks, intervening at the planning stage—before any action is executed—is often the safest way to prevent harm, since certain risks can lead to severe consequences once carried out. However, existing guardrails mostly operate post-execution, which is difficult to scale and leaves little room for controllable supervision at the plan level. To address this challenge, we highlight three critical gaps in current research: data gap, model gap, and evaluation gap. To close the data gap, we introduce AuraGen, a controllable engine that (i) synthesizes benign trajectories, (ii) injects category-labeled risks with calibrated difficulty, and (iii) filters outputs via an automated reward model, producing large and reliable corpora for pre-execution safety. To close the guardian model gap, we propose a foundational guardrail Safiron, combining a cross-planner adapter with a compact guardian model. The adapter unifies different input formats, while Safiron flags risky cases, assigns risk types, and generates rationales; trained in two stages with a broadly explored data recipe, Safiron achieves robust transfer across settings. To close the evaluation gap, we release \texttt{Pre-Exec Bench}, a realistic benchmark covering diverse tools and branching trajectories, which measures detection, fine-grained categorization, explanation, and cross-planner generalization in human-verified scenarios. Extensive experiments demonstrate consistent gains over strong baselines on Pre-Exec Bench, and ablations further distill actionable practices, providing a practical template for safer agentic systems.

A burgeoning area within reinforcement learning (RL) is the design of sequential decision-making agents centered around large language models (LLMs). While autonomous decision-making agents powered by modern LLMs could facilitate numerous real-world applications, such successes demand agents that are capable of data-efficient RL. One key obstacle to achieving data efficiency in RL is exploration, a challenge that we demonstrate many recent proposals for LLM agent designs struggle to contend with. Meanwhile, classic algorithms from the RL literature known to gracefully address exploration require technical machinery that can be challenging to operationalize in purely natural language settings. In this work, rather than relying on finetuning or in-context learning to coax LLMs into implicitly imitating a RL algorithm, we illustrate how LLMs can be used to explicitly implement an existing RL algorithm (Posterior Sampling for Reinforcement Learning) whose capacity for statistically-efficient exploration is already well-studied. We offer empirical results demonstrating how our LLM-based implementation of a known, data-efficient RL algorithm can be considerably more effective in natural language tasks that demand prudent exploration.

Deep neural networks have set the state-of-the-art in computer vision tasks such as bounding box detection and semantic segmentation. Object detectors and segmentation models assign confidence scores to predictions, reflecting the model’s uncertainty in object detection or pixel-wise classification. However, these confidence estimates are often miscalibrated, as their architectures and loss functions are tailored to task performance rather than probabilistic foundation. Even with well calibrated predictions, object detectors fail to quantify uncertainty outside detected bounding boxes, i.e., the model does not make a probability assessment of whether an area without detected objects is truly free of obstacles. This poses a safety risk in applications such as automated driving, where uncertainty in empty areas remains unexplored. In this work, we propose an object detection model grounded in spatial statistics. Bounding box data matches realizations of a marked point process, commonly used to describe the probabilistic occurrence of spatial point events identified as bounding box centers, where marks are used to describe the spatial extension of bounding boxes and classes. Our statistical framework enables a likelihood-based training and provides well-defined confidence estimates for whether a region is drivable, i.e., free of objects. We demonstrate the effectiveness of our method through calibration assessments and evaluation of performance.

Reinforcement learning (RL) algorithms have been used recently to align diffusion models with downstream objectives such as aesthetic quality and text-image consistency by fine-tuning them to maximize a single reward function under a fixed KL regularization. However, this approach is inherently restrictive in practice, where alignment must balance multiple, often conflicting objectives. Moreover, user preferences vary across prompts, individuals, and deployment contexts, with varying tolerances for deviation from a pre-trained base model. We address the problem of inference-time multi-preference alignment: given a set of basis reward functions and a reference KL regularization strength, can we design a fine-tuning procedure so that, at inference time, it can generate images aligned with any user-specified linear combination of rewards and regularization, without requiring additional fine-tuning? We propose Diffusion Blend, a novel approach to solve inference-time multi-preference alignment by blending backward diffusion processes associated with fine-tuned models, and we instantiate this approach with three algorithms: DB-MPA for multi-reward alignment, DB-KLA for KL regularization control, and DB-MPA-LS for approximating DB-MPA without additional inference cost. Extensive experiments show that Diffusion Blend algorithms consistently outperform relevant baselines and closely match or exceed the performance of individually fine-tuned models, enabling efficient, user-driven alignment at inference-time.

Shapley values have emerged as a central game-theoretic tool in explainable AI (XAI). However, computing Shapley values exactly requires $2^d$ game evaluations for a model with $d$ features. Lundberg and Lee's KernelSHAP algorithm has emerged as a leading method for avoiding this exponential cost. KernelSHAP approximates Shapley values by approximating the game as a linear function, which is fit using a small number of game evaluations for random feature subsets. In this work, we extend KernelSHAP by approximating the game via higher degree polynomials, which capture non-linear interactions between features. Our resulting PolySHAP method yields empirically better Shapley value estimates for various benchmark datasets, and we prove that these estimates are consistent. Moreover, we connect our approach to paired sampling (antithetic sampling), a ubiquitous modification to KernelSHAP that improves empirical accuracy. We prove that paired sampling outputs exactly the same Shapley value approximations as second-order PolySHAP, without ever fitting a degree 2 polynomial. To the best of our knowledge, this finding provides the first strong theoretical justification for the excellent practical performance of the paired sampling heuristic.

Prompt engineering has become central to eliciting the capabilities of large language models (LLMs). At its core lies prompt selection - efficiently identifying the most effective prompts. However, most prior investigations overlook a key challenge: the inherently multi-faceted nature of prompt performance, which cannot be captured by a single metric. To fill this gap, we study the multi-objective prompt selection problem under two practical settings: Pareto prompt set recovery and best feasible prompt identification. Casting the problem into the pure-exploration bandits framework, we adapt provably efficient algorithms from multi-objective bandits and further introduce a novel design for best feasible arm identification in structured bandits, with theoretical guarantees on the identification error in the linear case. Extensive experiments across multiple LLMs show that the bandit-based approaches yield significant improvements over baselines, establishing a principled and efficient framework for multi-objective prompt optimization.

While machine-generated texts (MGTs) offer great convenience, they also pose risks such as disinformation and phishing, highlighting the need for reliable detection. Metric-based methods, which extract statistically distinguishable features of MGTs, are often more practical than complex model-based methods that are prone to overfitting. Given their diverse designs, we first place representative metric-based methods within a unified framework, enabling a clear assessment of their advantages and limitations. Our analysis identifies a core challenge across these methods: the token-level detection score is easily biased by the inherent randomness of the MGTs generation process. To address this, we theoretically and empirically reveal two relationships of context detection scores that may aid calibration: Neighbor Similarity and Initial Instability. We then propose a Markov-informed score calibration strategy that models these relationships using Markov random fields, and implements it as a lightweight component via a mean-field approximation, allowing our method to be seamlessly integrated into existing detectors. Extensive experiments in various real-world scenarios, such as cross-LLM and paraphrasing attacks, demonstrate significant gains over baselines with negligible computational overhead. The code is available at \url{https://anonymous.4open.science/r/MRF-Enhance}.

Recent findings raise concerns about whether the evaluation of Multiple-Choice Question Answering (MCQA) accurately reflects the comprehension abilities of large language models. This paper explores the concept of \textit{choice sensitivity}, which refers to the tendency for model decisions to be more influenced by the answer options than by a genuine understanding of the question. We introduce a new scoring method called **Normalized Probability Shift by the Question (NPSQ)**, designed to isolate the impact of the question itself and provide a more reliable assessment of comprehension. Through experiments involving various input formats, including cloze, symbols, and hybrid formats, we find that traditional scoring methods — such as those based on log-likelihood or its length-normalized variant — are vulnerable to superficial characteristics of the answer choices. In contrast, NPSQ remains stable even when modifications are made to the answer options.

Generative models, like flows and diffusions, have recently emerged as popular and efficacious policy parameterizations in robotics. There has been much speculation as to the factors underlying their successes, ranging from capturing multimodal action distributions to expressing more complex behaviors. In this work, we perform a comprehensive evaluation of popular generative control policies (GCPs) on common behavior cloning (BC) benchmarks. We find that GCPs do not owe their success to their ability to capture multimodality or to express more complex observation-to-action mappings. Instead, we find that their advantage stems from iterative computation, provided that intermediate steps are supervised during training and this supervision is paired with a suitable level of stochasticity. As a validation of our findings, we show that a minimal iterative policy (MIP), a lightweight two-step regression-based policy, essentially matches the performance of flow GCPs. Our results suggest that the distribution-fitting component of GCPs is less salient than commonly believed and point toward new design spaces focusing solely on control performance. Videos and supplementary materials are available at https://anonymous.4open.science/w/mip-anonymous/.

Recent advances in large language model (LLM) reasoning have shown that reasoning ability can emerge through reinforcement learning (RL). However, despite these successes, RL in its current form remains insufficient to induce capabilities that exceed the limitations of the base model, as it is primarily optimized based on existing knowledge of the model. To address this limitation, we employ supervised fine-tuning (SFT) to learn what RL cannot, which enables the incorporation of new knowledge and reasoning patterns by leveraging high-quality demonstration data. We analyze the training dynamics of RL and SFT for LLM reasoning and find that RL excels at improving performance on questions within the model's original capabilities, while SFT is more effective at enabling progress on questions beyond the current scope of the model. Motivated by the complementary strengths of RL and SFT, we introduce \textbf{ReLIFT} (\textbf{Re}inforcement \textbf{L}earning \textbf{I}nterleaved with Online \textbf{F}ine-\textbf{T}uning), a novel training strategy. ReLIFT employs RL for general training, but interleaves it with targeted SFT on challenging questions for which high-quality solutions are collected online. By alternating between RL and SFT, ReLIFT addresses model weaknesses as they emerge. Empirically, ReLIFT outperforms previous RLVR methods by an average of +6.7 points across a suite of six benchmarks (five math reasoning and one out-of-distribution). More importantly, ReLIFT surpasses baselines such as individual RL, individual SFT, and various hybrid approaches while reducing the required training time. These results provide compelling evidence that ReLIFT is a powerful and resource-efficient paradigm for developing capable reasoning models. The code is available at \href{https://anonymous.4open.science/r/Learning-What-Reinforcement-Learning-Can-t-6AFF/}{here}.

Few-Shot Class Incremental Learning (FSCIL) is crucial for adapting to the complex open-world environments. Contemporary prospective learning-based space construction methods struggle to balance old and new knowledge, as prototype bias and rigid structures limit the expressive capacity of the embedding space. Different from these strategies, we rethink the optimization dilemma from the perspective of feature-structure dual consistency, and propose a Consistency-driven Calibration and Matching (ConCM) framework that systematically mitigates the knowledge conflict inherent in FSCIL. Specifically, inspired by hippocampal associative memory, we design a memory-aware prototype calibration that extracts generalized semantic attributes from base classes and reintegrates them into novel classes to enhance the conceptual center consistency of features. Further, to consolidate memory associations, we propose dynamic structure matching, which adaptively aligns the calibrated features to a session-specific optimal manifold space, ensuring cross-session structure consistency. This process requires no class-number priors and is theoretically guaranteed to achieve geometric optimality and maximum matching. On large-scale FSCIL benchmarks including mini-ImageNet, CIFAR100 and CUB200, ConCM achieves state-of-the-art performance, with harmonic accuracy gains of up to 3.41% in incremental sessions. Code is available at: https://anonymous.4open.science/r/ConCM-7385

Personalization has become a pivotal field of study in contemporary intelligent systems. While large language models (LLMs) excel at general knowledge tasks, they often struggle with personalization, i.e., adapting their outputs to individual user expectations. Existing approaches that steer LLM behavior to meet users’ implicit preferences and behavior patterns, primarily relying on tune-free methods (e.g., RAG, PAG) or parameter fine-tuning methods (e.g., LoRA), face challenges in effectively balancing effectiveness and efficiency. Moreover, the mechanisms underlying personalized preferences remain underexplored. To address these challenges, we first uncover key patterns of user-specific information embedded in the representation space. Specifically, we find that (1) personalized information lies within a low-rank subspace represented by vectors, and (2) these vectors demonstrate both a collective shift shared across users and a personalized shift unique to each individual user. Building on these insights, we introduce PerFit, a novel two-stage solution that directly fine-tunes interventions in the hidden representation space by addressing both collective and user-specific shifts, thereby achieving precise steering of LLM with minimal parameter overhead. Experimental results demonstrate that \perfit delivers strong performance across six datasets while \cutting the number of parameters by an average of 92.3% compared to the state-of-the-art method.

Sharpness-Aware Minimization (SAM) has proven effective in enhancing deep neural network training by simultaneously minimizing the training loss and the sharpness of the loss landscape, thereby guiding models toward flatter minima that are empirically linked to improved generalization. From another perspective, generalization can be seen as a model’s ability to remain stable under distributional variability. In particular, effective learning requires that updates derived from different subsets or resamplings of the same data distribution remain consistent. In this work, we investigate the connection between the flatness induced by SAM and the alignment of gradients across random subsets of the data distribution, and propose \textit{Align-SAM} as a novel strategy to further enhance model generalization. Align-SAM extends the core principles of SAM by promoting optimization toward flatter minima on a primary subset (the training set), while simultaneously enforcing low loss on an auxiliary subset drawn from the same distribution. This dual-objective approach leads to solutions that are not only resilient to local perturbations but also robust against distributional shifts in each training iteration. Empirical evaluations demonstrate that Align-SAM consistently improves generalization across diverse datasets and challenging settings, including scenarios with noisy labels and limited data availability.

Parameter-Efficient Fine-Tuning (PEFT) methods have become crucial for rapidly adapting large language models (LLMs) to downstream tasks. Prefix-Tuning, an early and effective PEFT technique, demonstrated the ability to achieve performance comparable to full fine-tuning with significantly reduced computational and memory overhead. However, despite its earlier success, its effectiveness in training modern state-of-the-art LLMs has been very limited. In this work, we demonstrate empirically that Prefix-Tuning underperforms on LLMs because of an inherent tradeoff between the contribution of input prompt and parameterized prefix within the attention head. This motivates us to introduce PrefixMemory-Tuning, an architecture that generalizes the principles of Prefix-Tuning while addressing its shortcomings by shifting the prefix module out of the attention head itself and improving its expressiveness. Our experiments show that, across diverse benchmarks, PrefixMemory-Tuning consistently outperforms existing Prefix-Tuning methods. Notably, it achieves competitive performance with modern PEFTs on several general benchmarks, highlighting a potential extension of Prefix-Tuning approaches to become state-of-the-art. Our findings suggest that by overcoming its inherent limitations, Prefix-Tuning can remain a competitive and relevant research direction in the landscape of parameter-efficient LLM adaptation.