M3OS: A Monte Carlo Graph Search-Orchestrated Multi-Agent LLM System for Evidence-Traced Molecular Optimization
Small-molecule optimization integrates medicinal-chemistry reasoning and computational evidence through iterative, multi-objective decisions. When large language models (LLMs) reason over optimization histories stored primarily in conversational context, they must recover candidate identities, prior evaluations, and task constraints to guide subsequent decisions. We present M3OS, a multi-agent LLM system that decouples molecular-design reasoning from optimization-state management through Monte Carlo graph search. A persistent graph links evaluated candidates, parent-child transformations and evaluation evidence, while rewards and visit statistics guide LLM-assisted parent selection. Two b...
| Authors | Junjie Wang, Yaowei Jin, Ruohui Tang et al. |
|---|---|
| Primary category | cs.LG |
| Published | 28 September 2026 |
| Last updated at source | 28 September 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.