Molecular Optimization

2 items

RESEARCHarXiv CS.LG·11d ago

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.

LLMs Molecular Optimization AI in chemistry drug discovery

RESEARCHarXiv CS.AI·7d ago

Agents on a Tree: Pathwise Coordination for Multi-Objective Molecular Optimization

The paper introduces ATOM, a multi-agent framework for multi-objective molecular optimization employing a tree-structured search. Agents coordinate along different paths of the tree to maintain and compare alternative molecular evolution trajectories, supported by a global memory.

Optimization Molecular Optimization machine learning AI