AI in chemistry

Molecular Lead Optimization via Agentic Tool Planning

This paper introduces TRACE, a trajectory-aware, LLM-reasoning agent for molecular lead optimization, addressing the limitation of one-step molecular optimization. It formulates tool selection as a sequential decision-making problem over action trajectories, crucial for transforming early hit compounds into viable drug candidates. TRACE aims to improve ADMET-related properties through subtle structural refinement while preserving key molecular substructures.