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Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecular graphs and thus ignore the location of atoms in space,…

Machine Learning · Statistics 2021-03-02 Gregor N. C. Simm , Robert Pinsler , José Miguel Hernández-Lobato

Current reinforcement learning (RL) often suffers when solving a challenging exploration problem where the desired outcomes or high rewards are rarely observed. Even though curriculum RL, a framework that solves complex tasks by proposing a…

Machine Learning · Computer Science 2023-02-21 Daesol Cho , Seungjae Lee , H. Jin Kim

One problem with researching cognitive modeling and reinforcement learning (RL) is that researchers spend too much time on setting up an appropriate computational framework for their experiments. Many open source implementations of current…

Machine Learning · Computer Science 2024-01-29 Jan Dohmen , Frank Röder , Manfred Eppe

This paper presents a pioneering exploration of reinforcement learning (RL) via group relative policy optimization for unified multimodal large language models (ULMs), aimed at simultaneously reinforcing generation and understanding…

Computer Vision and Pattern Recognition · Computer Science 2025-11-21 Jingjing Jiang , Chongjie Si , Jun Luo , Hanwang Zhang , Chao Ma

Recurrent neural networks have been widely used to generate millions of de novo molecules in a known chemical space. These deep generative models are typically setup with LSTM or GRU units and trained with canonical SMILEs. In this study,…

Machine Learning · Computer Science 2019-09-12 Ruud van Deursen , Peter Ertl , Igor V. Tetko , Guillaume Godin

We introduce a biologically plausible RL framework for solving tasks in partially observable Markov decision processes (POMDPs). The proposed algorithm combines three integral parts: (1) A Meta-RL architecture, resembling the mammalian…

Machine Learning · Computer Science 2025-04-17 Julian Lemmel , Radu Grosu

Deep reinforcement learning (DRL) has shown great promise in addressing multi-objective combinatorial optimization problems (MOCOPs). Nevertheless, the robustness of these learning-based solvers has remained insufficiently explored,…

Machine Learning · Computer Science 2026-01-06 Wei Liu , Yaoxin Wu , Yingqian Zhang , Thomas Bäck , Yingjie Fan

Inverse lithography (ILT) is critical for modern semiconductor manufacturing but suffers from highly non-convex objectives that often trap optimization in poor local minima. Generative AI has been explored to warm-start ILT, yet most…

Machine Learning · Computer Science 2026-02-24 Haoyu Yang , Haoxing Ren

Estimating over-amplification of human epidermal growth factor receptor 2 (HER2) on invasive breast cancer (BC) is regarded as a significant predictive and prognostic marker. We propose a novel deep reinforcement learning (DRL) based model…

Computer Vision and Pattern Recognition · Computer Science 2019-03-27 Talha Qaiser , Nasir M. Rajpoot

Generative Artificial Intelligence (AI) is one of the most exciting developments in Computer Science of the last decade. At the same time, Reinforcement Learning (RL) has emerged as a very successful paradigm for a variety of machine…

Machine Learning · Computer Science 2024-02-09 Giorgio Franceschelli , Mirco Musolesi

Reinforcement learning (RL) algorithms usually require a substantial amount of interaction data and perform well only for specific tasks in a fixed environment. In some scenarios such as healthcare, however, usually only few records are…

Machine Learning · Computer Science 2020-12-17 Chaochao Lu , Biwei Huang , Ke Wang , José Miguel Hernández-Lobato , Kun Zhang , Bernhard Schölkopf

De novo molecular design has facilitated the exploration of large chemical space to accelerate drug discovery. Structure-based de novo method can overcome the data scarcity of active ligands by incorporating drug-target interaction into…

Biomolecules · Quantitative Biology 2022-09-16 Yaqin Li , Lingli Li , Yongjin Xu , Yi Yu

Autonomous highway driving demands a critical balance between proactive, efficiency-seeking behavior and robust safety guarantees. This paper proposes Language Action-guided Reinforcement Learning (LA-RL) with Safety Guarantees, a novel…

Systems and Control · Electrical Eng. & Systems 2025-12-08 Yiming Shu , Jiahui Xu , Jiwei Tang , Ruiyang Gao , Chen Sun

Given one reference facial image and a piece of speech as input, talking head generation aims to synthesize a realistic-looking talking head video. However, generating a lip-synchronized video with natural head movements is challenging. The…

Multimedia · Computer Science 2023-02-28 Jianrong Wang , Yaxin Zhao , Li Liu , Hongkai Fan , Tianyi Xu , Qi Li , Sen Li

Reinforcement learning (RL) has improved guided image generation with diffusion models by directly optimizing rewards that capture image quality, aesthetics, and instruction following capabilities. However, the resulting generative policies…

Computer Vision and Pattern Recognition · Computer Science 2024-06-25 Owen Oertell , Jonathan D. Chang , Yiyi Zhang , Kianté Brantley , Wen Sun

In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. However, striking a balance between capabilities, flexibility,…

Reinforcement learning (RL) has demonstrated significant potential for post-training language models and autoregressive visual generative models, but adapting RL to masked generative models remains challenging. The core factor is that…

Computer Vision and Pattern Recognition · Computer Science 2025-12-23 Guohui Zhang , Hu Yu , Xiaoxiao Ma , Yaning Pan , Hang Xu , Feng Zhao

Contrastive Reinforcement Learning (CRL) provides a promising framework for extracting useful structured representations from unlabeled interactions. By pulling together state-action pairs and their corresponding future states, while…

Robotics · Computer Science 2025-07-23 Arsh Tangri , Nichols Crawford Taylor , Haojie Huang , Robert Platt

In task-oriented dialogs (TOD), reinforcement learning (RL) algorithms train a model to directly optimize response for task-related metrics. However, RL needs to perform exploration, which can be time-consuming due to the slow…

Computation and Language · Computer Science 2023-10-23 Xiao Yu , Qingyang Wu , Kun Qian , Zhou Yu

Applying Reinforcement Learning (RL) to sequence generation models enables the direct optimization of long-term rewards (\textit{e.g.,} BLEU and human feedback), but typically requires large-scale sampling over a space of action sequences.…

Computation and Language · Computer Science 2023-08-07 Chenglong Wang , Hang Zhou , Yimin Hu , Yifu Huo , Bei Li , Tongran Liu , Tong Xiao , Jingbo Zhu