{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/solving-the-side-chain-packing-arrangement-of","title":"Reinforcement Learning for Molecular Dynamics Optimization: A Stochastic Pontryagin Maximum Principle Approach","arxiv_id":"2212.03320","date":"2022-12-06","proceeding":null,"authors":["Chandrajit Bajaj","Minh Nguyen","Conrad Li"],"abstract":"In this paper, we present a novel reinforcement learning framework designed to optimize molecular dynamics by focusing on the entire trajectory rather than just the final molecular configuration. Leveraging a stochastic version of Pontryagin's Maximum Principle (PMP) and Soft Actor-Critic (SAC) algorithm, our framework effectively explores non-convex molecular energy landscapes, escaping local minima to stabilize in low-energy states. Our approach operates in continuous state and action spaces without relying on labeled data, making it applicable to a wide range of molecular systems. Through extensive experimentation on six distinct molecules, including Bradykinin and Oxytocin, we demonstrate competitive performance against other unsupervised physics-based methods, such as the Greedy and NEMO-based algorithms. Our method's adaptability and focus on dynamic trajectory optimization make it suitable for applications in areas such as drug discovery and molecular design.","url_abs":"https://arxiv.org/abs/2212.03320v2","url_pdf":"https://arxiv.org/pdf/2212.03320v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"solving-the-side-chain-packing-arrangement-of","repo_url":"https://github.com/CVC-Lab/SAC-for-H-Bond-Learning","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok"}}],"tasks":[{"task_slug":"decision-making","task_name":"Decision Making"},{"task_slug":"drug-discovery","task_name":"Drug Discovery"},{"task_slug":"protein-folding","task_name":"Protein Folding"},{"task_slug":"protein-structure-prediction","task_name":"Protein Structure Prediction"},{"task_slug":"reinforcement-learning","task_name":"Reinforcement Learning"},{"task_slug":"reinforcement-learning-1","task_name":"Reinforcement Learning (RL)"},{"task_slug":"reinforcement-learning-2","task_name":"reinforcement-learning"}],"methods":[{"method_slug":"a2c","method_name":"A2C"},{"method_slug":"a3c","method_name":"A3C"},{"method_slug":"convolution","method_name":"Convolution"},{"method_slug":"dense-connections","method_name":"Dense Connections"},{"method_slug":"entropy-regularization","method_name":"Entropy Regularization"},{"method_slug":"ppo","method_name":"PPO"},{"method_slug":"softmax","method_name":"Softmax"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2212.03320","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}