{"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/utilizing-reinforcement-learning-for-de-novo","title":"Utilizing Reinforcement Learning for de novo Drug Design","arxiv_id":"2303.17615","date":"2023-03-30","proceeding":null,"authors":["Hampus Gummesson Svensson","Christian Tyrchan","Ola Engkvist","Morteza Haghir Chehreghani"],"abstract":"Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last few years. Recent studies have demonstrated promising performance for string-based generation of novel molecules utilizing reinforcement learning. In this paper, we develop a unified framework for using reinforcement learning for de novo drug design, wherein we systematically study various on- and off-policy reinforcement learning algorithms and replay buffers to learn an RNN-based policy to generate novel molecules predicted to be active against the dopamine receptor DRD2. Our findings suggest that it is advantageous to use at least both top-scoring and low-scoring molecules for updating the policy when structural diversity is essential. Using all generated molecules at an iteration seems to enhance performance stability for on-policy algorithms. In addition, when replaying high, intermediate, and low-scoring molecules, off-policy algorithms display the potential of improving the structural diversity and number of active molecules generated, but possibly at the cost of a longer exploration phase. Our work provides an open-source framework enabling researchers to investigate various reinforcement learning methods for de novo drug design.","url_abs":"https://arxiv.org/abs/2303.17615v2","url_pdf":"https://arxiv.org/pdf/2303.17615v2.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":"utilizing-reinforcement-learning-for-de-novo","repo_url":"https://github.com/hampusgs/smiles-rnn-rl","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":{"status":"ok"}}],"tasks":[{"task_slug":"diversity","task_name":"Diversity"},{"task_slug":"drug-design","task_name":"Drug Design"},{"task_slug":"reinforcement-learning","task_name":"Reinforcement Learning"},{"task_slug":"reinforcement-learning-2","task_name":"reinforcement-learning"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2303.17615","atlas_url":"https://app.syntology.ai/?focus=2303.17615","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}