M3OS: A Monte Carlo Graph Search-Orchestrated Multi-Agent LLM System for Evidence-Traced Molecular Optimization
M3OS is presented, a multi-agent LLM system that decouples molecular-design reasoning from optimization-state management through Monte Carlo graph search, and achieves higher success rates than baselines, supporting the integration of persistent search state, specialized agents and controlled execution for multi-constr...
Jun-Jie Wang, Yao-Wei Jin, Ruo-Hui Tang et al.
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