Liao Chang

RetrOrchestrator: A Multi-Step Retrosynthesis Agent Dynamically Orchestrating Single-Step Transition Models

Multi-step retrosynthesis planning is a fundamental challenge in organic chemistry, defined by its enormous search space. Existing methods typically formulate it as a Markov Decision Process (MDP) with a fixed choice of transition model (i.e., a single-step retrosynthesis model), and focus on improv…