ICLR 2026 论文列表

The choice of prior is central to solving ill-posed imaging inverse problems, making it essential to select one consistent with the measurements $y$ to avoid severe bias. In Bayesian inverse problems, this could be achieved by evaluating the model evidence $p(y \mid M)$ under different models $M$ that specify the prior and then selecting the one with the highest value. Diffusion models are the state-of-the-art approach to solving inverse problems with a data-driven prior; however, directly computing the model evidence with respect to a diffusion prior is intractable. Furthermore, most existing model evidence estimators require either many pointwise evaluations of the unnormalized prior density or an accurate clean prior score. We propose DiME, an estimator of the model evidence under a diffusion prior by integrating over the time-marginals of posterior sampling methods. Our method leverages the large amount of intermediate samples that are naturally obtained during the reverse diffusion sampling process to obtain an accurate estimation of the model evidence using only a handful of posterior samples (e.g., 20). We demonstrate how to implement our estimator in tandem with recent diffusion posterior sampling methods. Empirically, our estimator matches the model evidence when it can be computed analytically, and it is able to both select the correct diffusion model prior and diagnose prior misfit under different highly ill-conditioned, non-linear inverse problems, including a real-world black hole imaging problem.

Large language models (LLMs) suffer from hallucination and context forgetting. Prior studies suggest that attention drift is a primary cause of these problems, where LLMs' focus shifts towards newly generated tokens and away from the initial input context. To address this, we make use of a related, intrinsic characteristic of LLMs: attention sink – the tendency to consistently allocate high attention to the very first token (i.e., ⟨BOS⟩) of a sequence. Concretely, we propose an advanced context anchoring method, SINKTRACK, which treats ⟨BOS⟩ as an information anchor and injects key contextual features (such as those derived from the input image or instruction) into its representation. As such, LLM remains anchored to the initial input context throughout the entire generation process. SINKTRACK is training-free, plug-and-play, and introduces negligible inference overhead. Experiments demonstrate that SINKTRACK mitigates hallucination and context forgetting across both textual (e.g., +18.9% on QuAC with Llama3.1-8B-Instruct) and multi-modal (e.g., +23.0% on M3CoT with Qwen2.5-VL-7B-Instruct) tasks. Its consistent gains across different architectures and scales underscore the robustness and generalizability. We also analyze its underlying working mechanism from the perspective of information delivery. Our source code is available at anonymous GitHub.

The ability to robustly identify causal relationships is essential for autonomous decision-making and adaptation to novel scenarios. However, accurately inferring causal structure requires integrating both world knowledge and abstract logical reasoning. In this work, we investigate the interaction between these two capabilities through the representative task of causal reasoning over narratives. Through controlled synthetic, semi-synthetic and real-world experiments, we find that state-of-the-art large language models (LLMs) often rely on superficial heuristics—for example, inferring causality from event order or recalling memorized world knowledge without attending to context. Furthermore, we show that simple reformulations of the task can elicit more robust reasoning behavior. Our evaluation spans a range of causal structures, from linear chains to complex graphs involving colliders and forks. These findings uncover systematic patterns in how LLMs perform causal reasoning and lay the groundwork for developing methods that better align LLM behavior with principled causal inference.

Prevalent retrieval-based tool-use pipelines struggle with a dual semantic challenge: their retrievers often employ encoders that fail to capture complex semantics, while the Large Language Model (LLM) itself lacks intrinsic tool knowledge from its natural language pretraining. Generative methods offer a powerful alternative by unifying selection and execution, tasking the LLM to directly learn and generate tool identifiers. However, the common practice of mapping each tool to a unique new token introduces substantial limitations: it creates a scalability and generalization crisis, as the vocabulary size explodes and each tool is assigned a semantically isolated token. This approach also creates a semantic bottleneck that hinders the learning of collaborative tool relationships, as the model must infer them from sparse co-occurrences of monolithic tool IDs within a vast library. To address these limitations, we propose ToolWeaver, a novel generative tool learning framework that encodes tools into hierarchical sequences. This approach makes vocabulary expansion logarithmic to the number of tools. Crucially, it enables the model to learn collaborative patterns from the dense co-occurrence of shared codes, rather than the sparse co-occurrence of monolithic tool IDs. We generate these structured codes through a novel tokenization process designed to weave together a tool's intrinsic semantics with its extrinsic co-usage patterns. These structured codes are then integrated into the LLM through a generative alignment stage, where the model is fine-tuned to produce the hierarchical code sequences. Evaluation results with nearly 47,000 tools show that ToolWeaver significantly outperforms state-of-the-art methods, establishing a more scalable, generalizable, and semantically-aware foundation for advanced tool-augmented agents.

Current deep learning models for image segmentation often lack reliable uncertainty quantification, particularly at the image-specific level. While Conformal Risk Control (CRC) offers marginal statistical guarantees, achieving image-conditional coverage, which ensures prediction sets reliably capture ground truth for individual images, remains a significant challenge. This paper introduces a novel approach to address this gap by learning image-adaptive thresholds for conformal image segmentation. We first propose AT (Adaptive Thresholding), which frames threshold prediction as a supervised regression task. Building upon the insights from AT, we then introduce COAT (Conditional Optimization for Adaptive Thresholding), an innovative end-to-end differentiable framework. COAT directly optimizes image-conditional coverage by using a soft approximation of the True Positive Rate (TPR) as its loss function, enabling direct gradient-based learning of optimal image-specific thresholds. This novel differentiable miscoverage loss is key to enhancing conditional coverage. Our methods provide a robust pathway towards more trustworthy and interpretable uncertainty estimates in image segmentation, offering improved conditional guarantees crucial for safety-critical applications. The code is available at https://github.com/bjbbbb/Conditional-Optimization-for-Adaptive-Thresholding.

Diffusion models have demonstrated strong potential in language modeling, offering various advantages over traditional autoregressive approaches. Their ability to generate and revise entire responses in parallel enables faster generation and built-in self-correction mechanisms. Most modern diffusion-based language models employ masked diffusion, where decoding involves iteratively processing masked tokens based on a binary decision: either retaining the mask or replacing it with the predicted token. However, this binary choice discards valuable predictive information when the mask is retained. To address this limitation, we introduce soft-masking (SM), a novel method that dynamically blends the embedding of the mask token with the embeddings of the top-k predicted tokens from the previous decoding step, for each retained mask. This provides the model with a more informative prior, preserving context from earlier computations and allowing partial information about masked tokens to propagate beyond a single step. We propose a training methodology that efficiently adapts masked diffusion language models to incorporate SM. We demonstrate that training a 169M parameter model from scratch with SM yields superior perplexity and MAUVE scores compared to binary masking baselines. Similarly, a pretrained model can be enhanced with SM through continued pretraining. Finally, we finetune two state-of-the-art diffusion models, Dream-7B and Dream-Coder-7B, with SM. SM consistently improves performance across multiple coding benchmarks, particularly in high-throughput settings.

Large Language Model (LLM) pretraining, finetuning, and evaluation rely on input-space reconstruction and generative capabilities. Yet, it has been observed in vision that embedding-space training objectives, e.g., with Joint Embedding Predictive Architectures (JEPAs), are far superior to their input-space counterpart. That mismatch in how training is achieved between language and vision opens up a natural question: {\em can language training methods learn a few tricks from the vision ones?} The lack of JEPA-style LLM is a testimony of the challenge in designing such objectives for language. In this work, we propose a first step in that direction where we develop LLM-JEPA, a JEPA based solution for LLMs applicable both to finetuning and pretraining. Thus far, LLM-JEPA is able to outperform the standard LLM training objectives by a significant margin across models, all while being robust to overfiting. Those findings are observed across numerous datasets (NL-RX, GSM8K, Spider, RottenTomatoes) and various models from the Llama3, OpenELM, Gemma2 and Olmo families. Code: \url{https://github.com/galilai-group/llm-jepa}.

Time series forecasting plays a significant role in finance, energy, meteorology, and IoT applications. Recent studies have leveraged the generalization capabilities of large language models (LLMs) to adapt to time series forecasting, achieving promising performance. However, existing studies focus on token-level modal alignment, instead of bridging the intrinsic modality gap between linguistic knowledge structures and time series data patterns, greatly limiting the semantic representation. To address this issue, we propose a novel Semantic-Enhanced LLM (SE-LLM) that explores the inherent periodicity and anomalous characteristics of time series to embed into the semantic space to enhance the token embedding. This process enhances the interpretability of tokens for LLMs, thereby activating the potential of LLMs for temporal sequence analysis. Moreover, existing Transformer-based LLMs excel at capturing long-range dependencies but are weak at modeling short-term anomalies in time-series data. Hence, we propose a plugin module embedded within self-attention that models long-term and short-term dependencies to effectively adapt LLMs to time-series analysis. Our approach freezes the LLM and reduces the sequence dimensionality of tokens, greatly reducing computational consumption. Experiments demonstrate the superiority performance of our SE-LLM against the state-of-the-art (SOTA) methods.

Significant recent work has studied the ability of gradient descent to recover a hidden planted direction $\theta^\star \in S^{d-1}$ in different high-dimensional settings, including tensor PCA and single-index models. The key quantity that governs the ability of gradient descent to traverse these landscapes is the information exponent $k^\star$ (Ben Arous et al., (2021)), which corresponds to the order of the saddle at initialization in the population landscape. Ben Arous et al., (2021) showed that $n \gtrsim d^{\max(1, k^\star-1)}$ samples were necessary and sufficient for online SGD to recover $\theta^\star$, and Ben Arous et al., (2020) proved a similar lower bound for Langevin dynamics. More recently, Damian et al., (2023) showed it was possible to circumvent these lower bounds by running gradient descent on a smoothed landscape, and that this algorithm succeeds with $n \gtrsim d^{\max(1, k^\star/2)}$ samples, which is optimal in the worst case. This raises the question of whether it is possible to achieve the same rate without explicit smoothing. In this paper, we show that Langevin dynamics can succeed with $n \gtrsim d^{ k^\star/2 }$ samples if one considers the average iterate, rather than the last iterate. The key idea is that the combination of noise-injection and iterate averaging is able to emulate the effect of landscape smoothing. We apply this result to both the tensor PCA and single-index model settings. Finally, we conjecture that minibatch SGD can also achieve the same rate without adding any additional noise.

Can language models (LMs) self-refine their own responses? This question is increasingly relevant as more than 10% of real-world user interactions involve refinement requests (see Appendix G). Yet prior studies have largely tested LMs on verifiable tasks such as competition math or symbolic reasoning with simplified scaffolds, whereas users often pose open-ended queries and provide varying degrees of feedback about what went wrong. The recent advent of reasoning models that exhibit self-reflection patterns in their chain-of-thought further motivates this question. To address it, we introduce RefineBench, a benchmark of 1,002 challenging problems across 11 domains paired with a checklist-based evaluation framework. We evaluate two refinement modes: (1) guided refinement, where an LM is provided natural language feedback, and (2) self-refinement, where LMs attempt to improve without guidance. In the self-refinement setting, even frontier LMs such as Gemini 2.5 Pro and GPT-4.1 achieve modest baseline scores of 31.1 and 23.4, respectively, and most models fail to consistently improve across iterations (e.g., Gemini-2.5-Pro gains only +1.8%, while DeepSeek-R1 declines by –0.2%). By contrast, in guided refinement, both proprietary LMs and large open-weight LMs (>70B) can leverage targeted feedback to refine responses to near-perfect levels within five turns. These findings suggest that frontier LMs require breakthroughs to self-refine effectively when their initial responses are incorrect, and that RefineBench provides a valuable testbed for tracking progress.

Large language models (LLMs) aligned for safety often suffer from over-refusal—the tendency to reject seemingly toxic or benign prompts by misclassifying them as toxic. This behavior undermines models' helpfulness and restricts usability in sensitive or nuanced contexts. While prior work has proposed mitigation strategies such as data augmentation and activation steering, these approaches often face a trade-off: reducing over-refusal typically degrades the model’s ability to reject genuinely harmful content. We argue that this issue arises from the ambiguous influence of toxic and seemingly toxic prompts on the model’s learning dynamics. To address it, we introduce a preceding alignment stage, DCR: $\textbf{D}$iscernment via $\textbf{C}$ontrastive $\textbf{R}$efinement. Both theoretically and empirically, we demonstrate that contrastive refinement improves an LLM’s capacity to distinguish truly toxic prompts from superficially toxic ones. Evaluation across diverse benchmarks shows that our method effectively reduces over-refusal while preserving the safety benefits of alignment. Importantly, it achieves this with minimal degradation of general capabilities, offering a more principled and robust direction for safety alignment.

Many generative models originally developed in finite-dimensional Euclidean space have functional generalizations in infinite-dimensional settings. However, the extension of rectified flow to infinite-dimensional spaces remains unexplored. In this work, we establish a rigorous functional formulation of rectified flow in an infinite-dimensional Hilbert space. Our approach builds upon the superposition principle for continuity equations in an infinite-dimensional space. We further show that this framework extends naturally to functional flow matching and functional probability flow ODEs, interpreting them as nonlinear generalizations of rectified flow. Notably, our extension to functional flow matching removes the restrictive measure-theoretic assumptions in the existing theory of \citet{kerrigan2024functional}. Furthermore, we demonstrate experimentally that our method achieves superior performance compared to existing functional generative models.

This work tackles a critical challenge in AI safety research under limited compute: given a fixed computation budget, how can one maximize the strength of iterative adversarial attacks? Coarsely reducing the number of attack iterations lowers cost but substantially weakens effectiveness. To fulfill the attainable attack efficacy within a constrained budget, we propose a fine-grained control mechanism that selectively recomputes layer activations across both iteration-wise and layer-wise levels. Extensive experiments show that our method consistently outperforms existing baselines at equal cost. Moreover, when integrated into adversarial training, it attains comparable performance with only 30\% of the original budget.

Multimodal Large Language Models (MLLMs), which couple pre-trained vision encoders and language models, have shown remarkable capabilities. However, their reliance on the ubiquitous Pre-Norm architecture introduces a subtle yet critical flaw: a severe norm disparity between the high-norm visual tokens and the low-norm text tokens. In this work, we present a formal theoretical analysis demonstrating that this imbalance is not a static issue. Instead, it induces an ''asymmetric update dynamic,'' where high-norm visual tokens exhibit a ``representational inertia,'' causing them to transform semantically much slower than their textual counterparts. This fundamentally impairs effective cross-modal feature fusion. Our empirical validation across a range of mainstream MLLMs confirms that this theoretical dynamic---the persistence of norm disparity and the resulting asymmetric update rates---is a prevalent phenomenon. Based on this insight, we propose a remarkably simple yet effective solution: inserting a single, carefully initialized LayerNorm layer after the visual projector to enforce norm alignment. Experiments conducted on the LLaVA-1.5 architecture show that this intervention yields significant performance gains not only on a wide suite of multimodal benchmarks but also, notably, on text-only evaluations such as MMLU, suggesting that resolving the architectural imbalance leads to a more holistically capable model.

Disentangled representation learning aims to identify and organize the underlying sources of variation in observed data. However, learning disentangled representations without any additional supervision necessitates inductive biases to solve the fundamental identifiability problem of uniquely recovering the true latent structure and parameters of the data-generating process from observational data alone. Existing methods address this by imposing heuristic inductive biases that typically lack theoretical identifiability guarantees. They also rely on strong regularization to impose these inductive biases, creating an inherent trade-off in which stronger regularization improves disentanglement but limits the latent capacity to represent underlying variations. To address both challenges, we propose a principled generative model with a Bayesian nonparametric hierarchical mixture prior that embeds inductive biases within a provably identifiable framework for unsupervised disentanglement. Specifically, the hierarchical mixture prior imposes the structural constraints necessary for identifiability guarantees, while the nonparametric formulation enables inference of sufficient latent capacity to represent the underlying variations without violating these constraints. To enable tractable inference under this nonparametric hierarchical prior, we develop a structured variational inference framework with a nested variational family that both preserves the hierarchical structure of the identifiable generative model and approximates the expressiveness of the nonparametric prior. We evaluate our proposed probabilistic model on standard disentanglement benchmarks, 3DShapes and MPI3D datasets characterized by diverse source variation distributions, to demonstrate that our method consistently outperforms strong baseline models through structural biases and a unified objective function, obviating the need for auxiliary regularization constraints or careful hyperparameter tuning.

KV caches, typically used only to speed up autoregressive decoding, encode contextual information that can be reused for downstream tasks at no extra cost. We propose treating the KV cache as a lightweight representation, eliminating the need to recompute or store full hidden states. Despite being weaker than dedicated embeddings, KV-derived representations are shown to be sufficient for two key applications: (i) Chain-of-Embedding, where they achieve competitive or superior performance on Llama-3.1-8B-Instruct and Qwen2-7B-Instruct; and (ii) Fast/Slow Thinking Switching, where they enable adaptive reasoning on Qwen3-8B and DeepSeek-R1-Distil-Qwen-14B, reducing token generation by up to $5.7\times$ with minimal accuracy loss. Our findings establish KV caches as a free, effective substrate for sampling and reasoning, opening new directions for representation reuse in LLM inference.

Decision-focused learning (DFL) integrates predictive models with downstream optimization, directly training machine learning models to minimize decision errors. While DFL has been shown to provide substantial advantages when compared to a counterpart that treats the predictive and prescriptive models separately, it has also been shown to struggle in high-dimensional and risk-sensitive settings, limiting its applicability in real-world settings. To address this limitation, this paper introduces Decision-Focused Generative Learning (Gen-DFL), a novel framework that leverages generative models to adaptively model uncertainty and improve decision quality. Instead of relying on fixed uncertainty sets, Gen-DFL learns a structured representation of the optimization parameters and samples from the tail regions of the learned distribution to enhance robustness against worst-case scenarios. This approach mitigates over-conservatism while capturing complex dependencies in the parameter space. The paper shows, theoretically, that Gen-DFL achieves improved worst-case performance bounds compared to traditional DFL. Empirically, it evaluates Gen-DFL on various scheduling and logistics problems, demonstrating its strong performance against existing DFL methods.

We present Spatial Region 3D (SR-3D) aware vision-language model that connects single-view 2D images and multi-view 3D data through a shared visual token space. SR-3D supports flexible region prompting, allowing users to annotate regions with bounding boxes, segmentation masks on any frame, or directly in 3D, without the need for exhaustive multi-frame labeling. We achieve this by enriching 2D visual features with 3D positional embeddings, which allows the 3D model to draw upon strong 2D priors for more accurate spatial reasoning across frames, even when objects of interest do not co-occur within the same view. Extensive experiments on both general 2D vision language and specialized 3D spatial benchmarks demonstrate that SR-3D achieves state-of-the-art performance, underscoring its effectiveness for unifying 2D and 3D representation space on scene understanding. Moreover, we observe applicability to in-the-wild videos without sensory 3D inputs or ground-truth 3D annotations, where SR-3D accurately infers spatial relationships and metric measurements. We show more qualitative results anonymously at https://sr3d-iclr.github.io/.

Autoregressive image generation aims to predict the next token based on previous ones. However, this process is challenged by the bidirectional dependencies inherent in conventional image tokenizations, which creates a fundamental misalignment with the unidirectional nature of autoregressive models. To resolve this, we introduce AliTok, a novel Aligned Tokenizer that alters the dependency structure of the token sequence. AliTok employs a bidirectional encoder constrained by a causal decoder, a design that compels the encoder to produce a token sequence with both semantic richness and forward-dependency. Furthermore, by incorporating prefix tokens and employing a two-stage tokenizer training process to enhance reconstruction performance, AliTok achieves high fidelity and predictability simultaneously. Building upon AliTok, a standard decoder-only autoregressive model with just 177M parameters achieves a gFID of 1.44 and an IS of 319.5 on ImageNet-256. Scaling to 662M, our model reaches a gFID of 1.28, surpassing the SOTA diffusion method with 10x faster sampling. On ImageNet-512, our 318M model also achieves a SOTA gFID of 1.39. Code and weights at https://github.com/ali-vilab/alitok.