MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems

Computer Science > Artificial Intelligence [Submitted on 6 Apr 2026] MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems Frazier N. Baker, Trieu Nguyen, Reza Averly, Botao Yu, Daniel Adu-Ampratwum, Huan Sun, Xia Ning Multi-objective retrosynthesis planning is a critical chemistry task requiring dynamic balancing of quality, safety, and cost objectives. Language model-based multi-agent systems (MAS) offer a promising approach for this task: leveraging interactions of specialized agents to incorporate multiple objectives into retrosynthesis planning. We present MMORF, a framework for constructing MAS for multi-objective retrosynthesis planning. MMORF features modular agentic components, which can be flexibly combined and configured into different systems, enabling principled evaluation and comparison of different system designs. Using MMORF, we construct two representative MAS: MASIL and RFAS. On a newly curated benchmark consisting of 218 multi-objective retrosynthesis planning tasks, MASIL achieves strong safety and cost metrics on soft-constraint tasks, frequently Pareto-dominating baseline routes, while RFAS achieves a 48.6% success rate on hard-constraint tasks, outperforming state-of-the-art baselines. Together, these results show the effectiveness of MMORF as a foundational framework for exploring MAS for multi-objective retrosynthesis planning. Code and data are available at this https URL. Comments: 36 pages, 1 figure Subjects: Artificial Intelligence (cs.AI); Computation and Language (cs.CL) Cite as: arXiv:2604.05075 [cs.AI]   (or arXiv:2604.05075v1 [cs.AI] for this version)   https://doi.org/10.48550/arXiv.2604.05075 Focus to learn more Submission history From: Frazier Baker [view email] [v1] Mon, 6 Apr 2026 18:21:29 UTC (2,093 KB) Access Paper: view license Current browse context: cs.AI < prev   |   next > new | recent | 2026-04 Change to browse by: cs cs.CL References & Citations NASA ADS Google Scholar Semantic Scholar Export BibTeX Citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Demos Related Papers About arXivLabs Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)