{"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/collaborative-expert-llms-guided-multi","title":"Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization","arxiv_id":"2503.03503","date":"2025-03-05","proceeding":null,"authors":["Jiajun Yu","Yizhen Zheng","Huan Yee Koh","Shirui Pan","Tianyue Wang","Haishuai Wang"],"abstract":"Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming and resource-intensive. Current AI-based methods have shown limited success in handling multi-objective optimization tasks, hampering their practical utilization. To address this challenge, we present MultiMol, a collaborative large language model (LLM) system designed to guide multi-objective molecular optimization. MultiMol comprises two agents, including a data-driven worker agent and a literature-guided research agent. The data-driven worker agent is a large language model being fine-tuned to learn how to generate optimized molecules considering multiple objectives, while the literature-guided research agent is responsible for searching task-related literature to find useful prior knowledge that facilitates identifying the most promising optimized candidates. In evaluations across six multi-objective optimization tasks, MultiMol significantly outperforms existing methods, achieving a 82.30% success rate, in sharp contrast to the 27.50% success rate of current strongest methods. To further validate its practical impact, we tested MultiMol on two real-world challenges. First, we enhanced the selectivity of Xanthine Amine Congener (XAC), a promiscuous ligand that binds both A1R and A2AR, successfully biasing it towards A1R. Second, we improved the bioavailability of Saquinavir, an HIV-1 protease inhibitor with known bioavailability limitations. Overall, these results indicate that MultiMol represents a highly promising approach for multi-objective molecular optimization, holding great potential to accelerate the drug development process and contribute to the advancement of pharmaceutical research.","url_abs":"https://arxiv.org/abs/2503.03503v1","url_pdf":"https://arxiv.org/pdf/2503.03503v1.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":"collaborative-expert-llms-guided-multi","repo_url":"https://github.com/jiajunyu1999/LLM4Drug","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"language-modeling","task_name":"Language Modeling"},{"task_slug":"language-modelling","task_name":"Language Modelling"},{"task_slug":"large-language-model","task_name":"Large Language Model"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2503.03503","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}