ICLR 2026 Papers

International Conference on Learning Representations

Decision breakdown

5,358papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Oral
    2244.2%
  • Poster
    5,13495.8%

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OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction

Emily Jin, Andrei Cristian Nica, Mikhail Galkin, Jarrid Rector-Brooks, Kin Long Kelvin Lee, Santiago Miret, Frances H. Arnold, Michael M. Bronstein, Joey Bose, Alexander Tong, Cheng-Hao Liu

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Accurately predicting experimentally-realizable $3\textrm{D}$ molecular crystal structures from their $2\textrm{D}$ chemical graphs is a long-standing open challenge in computational chemistry called $\textit{crystal structure prediction}$ (CSP). Efficiently solving this problem has implications ranging from pharmaceuticals to organic semiconductors, as crystal packing directly governs the physical and chemical properties of organic solids. In this paper, we introduce $\textrm{OXtal}$, a large-scale $100\textrm{M}$ parameter all-atom diffusion model that directly learns the conditional joint distribution over intramolecular conformations and periodic packing. To efficiently scale $\textrm{OXtal}$, we abandon explicit equivariant architectures imposing inductive bias arising from crystal symmetries in favor of data augmentation strategies. We further propose a novel crystallization-inspired lattice-free training scheme, $\textit{Stoichiometric Stochastic Shell Sampling}$ ($S^4$), that efficiently captures long-range interactions while sidestepping explicit lattice parametrization---thus enabling more scalable architectural choices at all-atom resolution. Trained on $600 \text{K}$ experimentally validated crystal structures (including rigid and flexible molecules, co-crystals, and solvates), $\textrm{OXtal}$ achieves orders-of-magnitude improvements over prior $\textit{ab-initio}$ ML CSP methods, which remaining orders of magnitude cheaper than traditional quantum-chemical approaches. Specifically, $\textrm{OXtal}$ reproduces experimental structures with conformer $\mathrm{RMSD}_1<0.5$ Å and attains over 80\% lattice-match success, demonstrating its ability to model both thermodynamic and kinetic regularities of molecular crystallization.

Poster
Efficient Sliced Wasserstein Distance Computation via Adaptive Bayesian Optimization

Manish Acharya, David Hyde

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The sliced Wasserstein distance (SW) reduces optimal transport on $\mathbb{R}^d$ to a sum of one-dimensional projections, and thanks to this efficiency, it is widely used in geometry, generative modeling, and registration tasks. Recent work shows that quasi-Monte Carlo constructions for computing SW (QSW) yield direction sets with excellent approximation error. This paper presents an alternate, novel approach: learning directions with Bayesian optimization (BO), particularly in settings where SW appears inside an optimization loop (e.g., gradient flows). We introduce a family of drop-in selectors for projection directions: **BOSW**, a one-shot BO scheme on the unit sphere; **RBOSW**, a periodic-refresh variant; **ABOSW**, an adaptive hybrid that seeds from competitive QSW sets and performs a few lightweight BO refinements; and **ARBOSW**, a restarted hybrid that periodically relearns directions during optimization. Our BO approaches can be composed with QSW and its variants (demonstrated by ABOSW/ARBOSW) and require no changes to downstream losses or gradients. We provide numerical experiments where our methods achieve state-of-the-art performance, and on the experimental suite of the original QSW paper, we find that ABOSW and ARBOSW can achieve convergence comparable to the best QSW variants with modest runtime overhead. We release code with fixed seeds and configurations to support faithful replication (see supplementary material).

Poster
HFSTI-Net: Hierarchical Frequency-spatial-temporal Interactions for Video Polyp Segmentation

Yuanqin He, Guilian Chen, Yuhua Zhang, Huisi Wu, Jing Qin

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Automatic video polyp segmentation (VPS) is crucial for preventing and treating colorectal cancer by ensuring accurate identification of polyps in colonoscopy examinations. However, its clinical application is hampered by two key challenges: shape collapse, which compromises structural integrity, and episodic amnesia, which causes instability in challenging video sequences. To address these challenges, we present a novel video segmentation network, \emph{HFSTI-Net}, which integrates global perception with spatiotemporal consistency in spatial, temporal, and frequency domains. Specifically, to address shape collapse under low contrast or visual ambiguity, we design a Hierarchical Frequency-spatial Interaction (HFSI) module that fuses spatial and frequency cues for fine-grained boundary localization. Furthermore, we propose a recurrent mask-guided propagation (RMP) module that introduces a dual enhancement mechanism based on feature memory and mask alignment, effectively incorporating spatiotemporal information to alleviate inter-frame inconsistencies and ensuring long-term segmentation stability. Extensive experiments on the SUN-SEG and CVC-612 datasets demonstrate that our method achieves real-time inference and outperforms other state-of-the-art approaches. The codes will be made available upon publication.

Poster
Semantic Regexes: Auto-Interpreting LLM Features with a Structured Language

Angie Boggust, Donghao Ren, Yannick Assogba, Dominik Moritz, Arvind Satyanarayan, Fred Hohman

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Automated interpretability aims to translate large language model (LLM) features into human understandable descriptions. However, natural language feature descriptions are often vague, inconsistent, and require manual relabeling. In response, we introduce *semantic regexes*, structured language descriptions of LLM features. By combining primitives that capture linguistic and semantic patterns with modifiers for contextualization, composition, and quantification, semantic regexes produce precise and expressive feature descriptions. Across quantitative benchmarks and qualitative analyses, semantic regexes match the accuracy of natural language while yielding more concise and consistent feature descriptions. Their inherent structure affords new types of analyses, including quantifying feature complexity across layers, scaling automated interpretability from insights into individual features to model-wide patterns. Finally, in user studies, we find that semantic regexes help people build accurate mental models of LLM features.

Poster
Point Prompting: Counterfactual Tracking with Video Diffusion Models

Ayush Shrivastava, Sanyam Mehta, Daniel Geng, Andrew Owens

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Recent advances in video generation have produced powerful diffusion models capable of generating high-quality, temporally coherent videos. We ask whether space-time tracking capabilities emerge automatically within these generators, as a consequence of the close connection between synthesizing and estimating motion. We propose a simple but effective way to elicit point tracking capabilities in off-the-shelf image-conditioned video diffusion models. We simply place a colored marker in the first frame, then guide the model to propagate the marker across frames, following the underlying video’s motion. To ensure the marker remains visible despite the model’s natural priors, we use the unedited video's initial frame as a negative prompt. We evaluate our method on the TAP-Vid benchmark using several video diffusion models. We find that it outperforms prior zero-shot methods, often obtaining performance that is competitive with specialized self-supervised models, despite the fact that it does not require any additional training.

Poster
CASteer: Cross-Attention Steering for Controllable Concept Erasure

Tatiana Gaintseva, Andreea-Maria Oncescu, Chengcheng Ma, Ziquan Liu, Martin Benning, Gregory Slabaugh, Jiankang Deng, Ismail Elezi

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Diffusion models have transformed image generation, yet controlling their outputs for diverse applications, including content moderation and creative customization, remains challenging. Existing approaches usually require task-specific training and struggle to generalise across both concrete (e.g., objects) and abstract (e.g.,4 styles) concepts. We propose CASteer (Cross-Attention Steering), a training-free framework for controllable image generation using steering vectors to influence a diffusion model’s hidden representations dynamically. CASteer precomputes concept-specific steering vectors by averaging neural activations from images generated for each target concept. During inference, it dynamically applies these vectors to modify outputs only when necessary, either removing undesired concepts from images where they appear or adding desired concepts to images where they are absent. This selective activation ensures precise, context-aware adjustments without altering unaffected regions. This approach enables precise control over a wide range of tasks, including removing harmful content, interpolating between desired attributes, replacing objects, all without model retraining. CASteer outperforms state-of-the-art techniques while preserving unrelated content and minimising unintended effects. Code is provided in the supplementary

Poster
Reasoning Language Model Inference Serving Unveiled: An Empirical Study

Qi Li, Junpan Wu, Xiang Liu, Yuxin Wang, Zeyu Li, Zhenheng Tang, Yuhan Chen, Shaohuai Shi, Xiaowen Chu

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The reasoning large language model (RLLM) has been proven competitive in solving complex reasoning tasks such as mathematics, coding, compared to traditional LLM. However, the serving performance and behavior of RLLM remains \textit{unexplored}, which may undermine the deployment and utilization of RLLM in real-world scenario. To close this gap, in this paper, we conduct a comprehensive study of RLLM service. We first perform a pilot study on comparing the serving performance between RLLM and traditional LLM and reveal that there are several distinct differences regarding serving behavior: (1) \textit{significant memory usage and fluctuations}; (2) \textit{straggler requests}; (3) \textit{adaptive running time}; (4) \textit{domain preference}. Then we further investigate whether existing inference optimization techniques are valid for RLLM. Our main takeaways are that model quantization methods and speculative decoding can improve service system efficiency with small compromise to RLLM accuracy, while prefix caching, KV cache quantization may even degrade accuracy or serving performance for small RLLM. Lastly, we conduct evaluation under real world workload modeled by Gamma distribution to verify our findings. Empirical results for real world workload evaluation across different dataset are \textit{aligned} with our main findings regarding RLLM serving. We hope our work can provide the research community and industry with insights to advance RLLM inference serving.

Poster
A Physics-Inspired Optimizer: Velocity Regularized Adam

Pranav Vaidhyanathan, Lucas Schorling, Natalia Ares, Michael A Osborne

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We introduce Velocity-Regularized Adam (VRAdam), a physics-inspired optimizer for training deep neural networks that draws on ideas from quartic terms for kinetic energy with its stabilizing effects on various system dynamics. Previous algorithms, including the ubiquitous Adam, operate at the so-called adaptive edge of stability regime during training, leading to rapid oscillations and slowed convergence of loss. However, VRAdam adds a higher order penalty on the learning rate based on the velocity such that the algorithm automatically slows down whenever weight updates become large. In practice, we observe that the effective dynamic learning rate shrinks in high-velocity regimes, and damping oscillations. By combining this velocity‑based regularizer for global damping with Adam’s per‑parameter scaling, we create a powerful hybrid optimizer. For this optimizer, we provide rigorous theoretical analysis of operation at the edge of stability from a physical and control perspective for the momentum. Furthermore, we derive convergence bounds with the rate $\mathcal{O}(\ln(N)/\sqrt{N})$ for a stochastic non‑convex objective under mild assumptions. We demonstrate that VRAdam exceeds the performance against standard optimizers including AdamW. We benchmark various tasks such as image classification, language modeling, and generative modeling using diverse architectures and training methodologies including Convolutional Neural Networks (CNNs), Transformers, and GFlowNets.

Poster
Learning to Interpret Weight Differences in Language Models

Avichal Goel, Yoon Kim, Nir N Shavit, Tony T. Wang

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Finetuning (pretrained) language models is a standard approach for updating their internal parametric knowledge and specializing them to new tasks and domains. However, the corresponding model weight changes ("weight diffs") are not generally interpretable. While inspecting the finetuning dataset can give a sense of how the model might have changed, these datasets are often not publicly available or are too large to work with directly. Towards the goal of broadly understanding model weight changes in natural language, we introduce Diff Interpretation Tuning (DIT), a method that trains models to describe their own finetuning-induced modifications. Our approach uses synthetic, labeled weight diffs to train an introspection adapter, which can be applied to a compatible finetuned model to make it self-describe the weight changes. We demonstrate in two proof-of-concept settings (reporting hidden behaviors and summarizing finetuned knowledge) that our method enables models to describe their finetuning-induced modifications using concise and accurate natural language descriptions.

Poster
Learning to Answer from Correct Demonstrations

Nirmit Joshi, Gene Li, Siddharth Bhandari, Shiva Kasiviswanathan, Cong Ma, Nathan Srebro

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We study the problem of learning to generate an answer (or completion) to a question (or prompt), where there could be multiple correct answers, any one of which is acceptable at test time. Learning is based on demonstrations of some correct answer to each training question, as in Supervised Fine Tuning (SFT). We formalize the problem as offline imitation learning in contextual bandits, with demonstrations from some optimal policy, without explicitly observed rewards. Prior work assumes that the demonstrator belongs to a low-complexity policy class, which motivates maximum likelihood estimation (i.e., log-loss minimization). In contrast, we propose relying only on the reward model (specifying which answers are correct) being in a low-cardinality class, which we argue is a weaker assumption. We show that likelihood maximization methods can fail in this case, and instead suggest an alternative novel approach that learns with sample complexity logarithmic in the cardinality of the reward class. Our work motivates looking beyond likelihood maximization when learning from demonstrations.

Poster
UltraLLaDA: Scaling the Context Length to 128K for Diffusion Large Language Models

Guangxin He, Shen Nie, Fengqi Zhu, Yuankang Zhao, Tianyi Bai, Ran Yan, Jie Fu, Chongxuan Li, Binhang Yuan

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Diffusion LLMs have attracted growing interest, with plenty of recent work emphasizing their great potential in various downstream tasks; yet the long‑context behavior of diffusion LLMs remains largely uncharted. We present a case study of post‑training techniques for extending the context window of diffusion LLMs (i.e., LLaDA) without retraining from scratch. We show that a simple modification to the standard Rotary Positional Embeddings (RoPE) extension effectively accommodates the probabilistic modeling inherent in the diffusion process, enabling stable scaling to longer context ranges. We further compare masking strategies used during post‑training and analyze their impact on optimization stability and long‑range recall. Instantiating these insights, we introduce UltraLLaDA, a diffusion LLM with a 128K‑token context window that, in our empirical evaluation on long‑context tasks, significantly outperforms training‑free baselines. Our experimental results highlight the special positional extension as a key lever for scaling diffusion LLMs to extended contexts and offer practical guidance for practitioners seeking 128K‑scale context via efficient post‑training.

Poster
Riemannian High-Order Pooling for Brain Foundation Models

Chen Hu, Ziheng Chen, Rui Wang, Yefeng Zheng, Nicu Sebe

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Electroencephalography (EEG) is a noninvasive technique for measuring brain electrical activity that supports a wide range of brain-computer interaction applications. Motivated by the breakthroughs of Large Language Models (LLMs), recent efforts have begun to explore Large EEG foundation Models trained on broad unlabeled corpora. However, most advances focus on improving the backbone while neglecting the classification head. Existing models often rely on a single class token, underutilizing the spatiotemporal structure and second-order statistics that are crucial for EEG decoding. We propose Riemannian High Order Pooling (RHOP), a plug-and-play module that injects principled Riemannian statistics into the classifier. RHOP maps each token to a quotient Gaussian jointly encoding mean and second-order information, yielding scale-invariant descriptors. Tokens are then aggregated by estimating a Riemannian Gaussian on the SPD manifold, where the Fréchet mean and covariance are embedded into an SPD descriptor. The resulting normalized vector is fused with the class token for prediction. RHOP is backbone-agnostic and integrates with modern EEG foundation models, e.g., BIOT and LaBraM. Across diverse EEG benchmarks, it improves accuracy, robustness, and efficiency under full fine-tuning, linear probing, and from-scratch training settings.

Poster
Bridging the Distribution Gap to Harness Pretrained Diffusion Priors for Super-Resolution

JoonKyu Park, Kyoung Mu Lee

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Diffusion models, well recognized for their strong generative priors, have recently been increasingly applied to super-resolution (SR) tasks. However, as diffusion models are trained on Gaussian-corrupted natural images, the distribution gap between low-resolution (LR) inputs and the model’s training distribution hinders direct inference. Prior works address this by conditioning on LR images, but their fine-tuning often weakens generative capability and requires multiple denoising steps. In this work, we present DM-SR, a novel framework that bridges this gap without modifying the pretrained diffusion model. We train an image encoder that maps LR inputs into the latent distribution aligned with the diffusion model’s training space, preserving its full generative power. Furthermore, DM-SR adaptively predicts the appropriate noise level based on the degradation of each input, ensuring optimal alignment with the diffusion model’s timestep-dependent distribution. Extensive experiments show that DM-SR achieves superior perceptual quality with a single-stage diffusion process, setting a new direction for efficient and high-fidelity SR with diffusion models.

Poster
Discounted Online Convex Optimization: Uniform Regret Across a Continuous Interval

Wenhao Yang, Sifan Yang, Lijun Zhang

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Reflecting the greater significance of recent history over the distant past in non-stationary environments, $\lambda$-discounted regret has been introduced in online convex optimization (OCO) to gracefully forget past data as new information arrives. When the discount factor $\lambda$ is given, online gradient descent with an appropriate step size achieves an $O(1/\sqrt{1-\lambda})$ discounted regret. However, the value of $\lambda$ is often not predetermined in real-world scenarios. This gives rise to a significant \emph{open question}: is it possible to develop a discounted algorithm that adapts to an unknown discount factor. In this paper, we affirmatively answer this question by providing a novel analysis to demonstrate that smoothed OGD (SOGD) achieves a uniform $O(\sqrt{\log T/1-\lambda})$ discounted regret, holding for all values of $\lambda$ across a continuous interval simultaneously. The basic idea is to maintain multiple OGD instances to handle different discount factors, and aggregate their outputs sequentially by an online prediction algorithm named as Discounted-Normal-Predictor (DNP). Our analysis reveals that DNP can combine the decisions of two experts, even when they operate on discounted regret with different discount factors.

Poster
Revisiting Global Text Conditioning in Diffusion Transformers

Nikita Starodubcev, Daniil Pakhomov, Zongze Wu, Ilya Drobyshevskiy, Yuchen Liu, Zhonghao Wang, Yuqian Zhou, Zhe Lin, Dmitry Baranchuk

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Diffusion transformers typically incorporate textual information via (i) attention layers and (ii) a modulation mechanism using a pooled text embedding. Nevertheless, recent approaches discard modulation-based text conditioning and rely exclusively on attention. In this paper, we address whether modulation-based text conditioning is necessary and whether it can provide any performance advantage. Our analysis shows that, in its conventional usage, the pooled embedding contributes little to overall performance, suggesting that attention alone is generally sufficient for faithfully propagating prompt information. However, we reveal that the pooled embedding can provide significant gains when used from a different perspective—serving as guidance and enabling controllable shifts toward more desirable properties. This approach is training-free, simple to implement, incurs negligible runtime overhead, and can be applied to various diffusion models, bringing improvements across diverse tasks, including text-to-image/video generation and image editing.

Poster
Do Vision-Language Models Respect Contextual Integrity in Location Disclosure?

Ruixin Yang, Ethan Mendes, Arthur Wang, James Hays, Sauvik Das, Wei Xu, Alan Ritter

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Vision-language models (VLMs) have demonstrated strong performance in image geolocation, a capability further sharpened by frontier multimodal large reasoning models (MLRMs). This poses a significant privacy risk, as these widely accessible models can be exploited to infer sensitive locations from casually shared photos, often at street-level precision, potentially surpassing the level of detail the sharer consented or intended to disclose. While recent work has proposed applying a blanket restriction on geolocation disclosure to combat this risk, these measures fail to distinguish valid geolocation uses from malicious behavior. Instead, VLMs should maintain contextual integrity by reasoning about elements within an image to determine the appropriate level of information disclosure, balancing privacy and utility. To evaluate how well models respect contextual integrity, we introduce VLM-GEOPRIVACY, a benchmark that challenges VLMs to interpret latent social norms and contextual cues in real-world images and determine the appropriate level of location disclosure. Our evaluation of 14 leading VLMs shows that, despite their ability to precisely geolocate images, the models are poorly aligned with human privacy expectations. They often over-disclose in sensitive contexts and are vulnerable to prompt-based attacks. Our results call for new design principles in multimodal systems to incorporate context-conditioned privacy reasoning.

Poster
DiffAdapt: Difficulty-Adaptive Reasoning for Token-Efficient LLM Inference

Xiang Liu, Xuming Hu, Xiaowen Chu, Eunsol Choi

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Recent reasoning Large Language Models (LLMs) demonstrate remarkable problem-solving abilities but often generate long thinking traces whose utility is unclear. We conduct a systematic analysis across models and datasets and discover a U-shaped entropy pattern: high entropy on simple problems despite high accuracy, low entropy on medium difficulty, and high entropy on hard problems reflecting uncertainty. The 22--25\% entropy reduction from simple to optimal regions reveals a fundamental inefficiency—an \emph{overthinking} phenomenon on easy instances. Building on these insights, we introduce \textbf{DiffAdapt}, a lightweight, deployment-ready framework that predicts problem difficulty from hidden states and selects among Easy/Normal/Hard reasoning strategies to allocate computation adaptively. DiffAdapt requires no retraining of the base LLM and is compatible with common inference optimizations. Across five models and eight benchmarks, DiffAdapt achieves comparable or improved accuracy while reducing token usage by up to 22.4\%, establishing a practical path toward compute-efficient reasoning.

Poster
The Price of Robustness: Stable Classifiers Need Overparameterization

Jonas von Berg, Adalbert Fono, Massimiliano Datres, Sohir Maskey, Gitta Kutyniok

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The relationship between overparameterization, stability, and generalization remains incompletely understood in the setting of discontinuous classifiers. We address this gap by establishing a generalization bound for finite function classes that improves inversely with _class stability_, defined as the expected distance to the decision boundary in the input domain (margin). Interpreting class stability as a quantifiable notion of robustness, we derive as a corollary a _law of robustness_ for classification that extends the results of Bubeck and Selke beyond smoothness assumptions to discontinuous functions. In particular, any interpolating model with $p \approx n$ parameters on $n$ data points must be _unstable_, implying that substantial overparameterization is necessary to achieve high stability. We obtain analogous results for (parameterized) infinite function classes by analyzing a stronger robustness measure derived from the margin in the co-domain, which we refer to as the _normalized co-stability_. Experiments support our theory: stability increases with model size and correlates with test performance, while traditional norm-based measures remain largely uninformative.

Poster
DNT: a Deeply Normalized Transformer that can be trained by Momentum SGD

Xianbiao Qi, Marco Chen, Wenjie Xiao, Jiaquan Ye, Yelin He, Chun-Guang Li, Zhouchen Lin

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Transformers have become the de facto backbone of modern deep learning, yet their training typically demands an advanced optimizer with adaptive learning rate like AdamW, rather than a momentum SGDW (mSGDW). Previous works show that it is mainly due to a heavy-tailed distribution of the gradients. In this paper, we introduce a Deeply Normalized Transformer (DNT), which is meticulously engineered to overcome this limitation enabling seamless training with vanilla mSGDW while yielding comparable performance to the Transformers trained via AdamW. To be specific, in DNT, we strategically integrate normalization techniques at proper positions in the Transformers to effectively modulate the Jacobian matrices of each layer, balance the influence of weights, activations, and their interactions, and thus enable the distributions of gradients concentrated. We provide both theoretical justifications of the normalization technique used in our DNT and extensive empirical evaluation on two popular Transformer architectures to validate that: a) DNT outperforms its counterparts (i.e., ViT and GPT), and b) DNT can be effectively trained with vanilla mSGDW.

Poster
One-Step Flow Q-Learning: Addressing the Diffusion Policy Bottleneck in Offline Reinforcement Learning

Thanh Xuan Nguyen, Chang D. Yoo

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Diffusion Q-Learning (DQL) has established diffusion policies as a high-performing paradigm for offline reinforcement learning, but its reliance on multi-step denoising for action generation renders both training and inference slow and fragile. Existing efforts to accelerate DQL toward one-step denoising typically rely on auxiliary modules or policy distillation, sacrificing either simplicity or performance. It remains unclear whether a one-step policy can be trained directly without such trade-offs. To this end, we introduce One-Step Flow Q-Learning (OFQL), a novel framework that enables effective one-step action generation during both training and inference, without auxiliary modules or distillation. OFQL reformulates the DQL policy within the Flow Matching (FM) paradigm but departs from conventional FM by learning an average velocity field that directly supports accurate one-step action generation. This design removes the need for multi-step denoising and backpropagation-through-time updates, resulting in substantially faster and more robust learning. Extensive experiments on the D4RL benchmark show that OFQL, despite generating actions in a single step, not only significantly reduces computation during both training and inference but also outperforms multi-step DQL by a large margin. Furthermore, OFQL surpasses all other baselines, achieving state-of-the-art performance in D4RL.

Poster