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We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…

Gradient-based optimization has been a cornerstone of machine learning that enabled the vast advances of Artificial Intelligence (AI) development over the past decades. However, this type of optimization requires differentiation, and with…

Diffusion models have recently advanced human motion generation, producing realistic and diverse animations from textual prompts. However, adapting these models to unseen actions or styles typically requires additional motion capture data…

Computer Vision and Pattern Recognition · Computer Science 2025-10-09 Girolamo Macaluso , Lorenzo Mandelli , Mirko Bicchierai , Stefano Berretti , Andrew D. Bagdanov

Multimodal Large Language Models (MLLMs) exhibit impressive performance across various visual tasks. Subsequent investigations into enhancing their visual reasoning abilities have significantly expanded their performance envelope. However,…

Computer Vision and Pattern Recognition · Computer Science 2025-08-08 Yang Chen , Yufan Shen , Wenxuan Huang , Sheng Zhou , Qunshu Lin , Xinyu Cai , Zhi Yu , Jiajun Bu , Botian Shi , Yu Qiao

Reinforcement learning from human feedback (RLHF) has evolved to be one of the main methods for fine-tuning large language models (LLMs). However, existing RLHF methods are non-robust, and their performance deteriorates if the downstream…

Machine Learning · Computer Science 2025-03-04 Debmalya Mandal , Paulius Sasnauskas , Goran Radanovic

The sim-to-real gap, which represents the disparity between training and testing environments, poses a significant challenge in reinforcement learning (RL). A promising approach to addressing this challenge is distributionally robust RL,…

Machine Learning · Computer Science 2024-11-05 Miao Lu , Han Zhong , Tong Zhang , Jose Blanchet

Deep Reinforcement Learning has enabled the learning of policies for complex tasks in partially observable environments, without explicitly learning the underlying model of the tasks. While such model-free methods achieve considerable…

Machine Learning · Computer Science 2017-01-11 Tanmay Shankar , Santosha K. Dwivedy , Prithwijit Guha

At the core of reinforcement learning is the idea of learning beyond the performance in the data. However, scaling such systems has proven notoriously tricky. In contrast, techniques from generative modeling have proven remarkably scalable…

Machine Learning · Computer Science 2025-05-30 Kevin Frans , Seohong Park , Pieter Abbeel , Sergey Levine

Self-play reinforcement learning has demonstrated significant success in learning complex strategic and interactive behaviors in competitive multi-agent games. However, achieving such behaviors in continuous decision spaces remains…

Machine Learning · Computer Science 2025-11-18 Akash Karthikeyan , Yash Vardhan Pant

Diffusion policy sampling enables reinforcement learning (RL) to represent multimodal action distributions beyond suboptimal unimodal Gaussian policies. However, existing diffusion-based RL methods primarily focus on offline settings for…

Machine Learning · Computer Science 2026-05-07 Xiaoyuan Cheng , Wenxuan Yuan , Boyang Li , Yuanchao Xu , Yiming Yang , Hao Liang , Bei Peng , Robert Loftin , Zhuo Sun , Yukun Hu

Recent methods for molecular generation face a trade-off: they either enforce strict equivariance with costly architectures or relax it to gain scalability and flexibility. We propose a frame-based diffusion paradigm that achieves…

Machine Learning · Computer Science 2025-10-07 Mohan Guo , Cong Liu , Patrick Forré

Stable diffusion models represent the state-of-the-art in data synthesis across diverse domains and hold transformative potential for applications in science and engineering, e.g., by facilitating the discovery of novel solutions and…

Machine Learning · Computer Science 2025-10-23 Stefano Zampini , Jacob K. Christopher , Luca Oneto , Davide Anguita , Ferdinando Fioretto

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

Machine Learning · Computer Science 2025-06-10 Yuyan Ni , Shikun Feng , Haohan Chi , Bowen Zheng , Huan-ang Gao , Wei-Ying Ma , Zhi-Ming Ma , Yanyan Lan

Addressing the critical need for robust safety in Large Language Models (LLMs), particularly against adversarial attacks and in-distribution errors, we introduce Reinforcement Learning with Backtracking Feedback (RLBF). This framework…

Machine Learning · Computer Science 2026-04-28 Bilgehan Sel , Vaishakh Keshava , Phillip Wallis , Lukas Rutishauser , Ming Jin , Dingcheng Li

Learning from human feedback has been shown to improve text-to-image models. These techniques first learn a reward function that captures what humans care about in the task and then improve the models based on the learned reward function.…

A key barrier to using reinforcement learning (RL) in many real-world applications is the requirement of a large number of system interactions to learn a good control policy. Off-policy and Offline RL methods have been proposed to reduce…

Machine Learning · Computer Science 2022-12-02 Wenqi Cui , Linbin Huang , Weiwei Yang , Baosen Zhang

Optimizing discrete diffusion model (DDM) with rewards remains a challenge: the non-autoregressive paradigm makes importance sampling intractable and rollout complex, puzzling reinforcement learning methods such as Group Relative Policy…

Artificial Intelligence · Computer Science 2025-10-06 Tianren Ma , Mu Zhang , Yibing Wang , Qixiang Ye

Reinforcement Learning with Human Feedback (RLHF) has been demonstrated to significantly enhance the performance of large language models (LLMs) by aligning their outputs with desired human values through instruction tuning. However, RLHF…

Computation and Language · Computer Science 2024-03-06 Zhang Ze Yu , Lau Jia Jaw , Zhang Hui , Bryan Kian Hsiang Low

While few-step generative models have enabled powerful image and video generation at significantly lower cost, generic reinforcement learning (RL) paradigms for few-step models remain an unsolved problem. Existing RL approaches for few-step…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Yihong Luo , Tianyang Hu , Weijian Luo , Jing Tang

Diffusion models have recently shown promise in offline RL. However, these methods often suffer from high training costs and slow convergence, particularly when using transformer-based denoising backbones. While several optimization…

Machine Learning · Computer Science 2025-06-23 Zhiying Qiu , Tao Lin