RLSynC: Offline-Online Reinforcement Learning for Synthon Completion

arXiv:2309.02671v3 Announce Type: replace
Abstract: Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product. Semi-template-based retrosynthesis methods, which imitate the reverse logic of synthesis reactions, first predict the reaction centers in the products, and then complete the resulting synthons back into reactants. We develop a new offline-online reinforcement learning method RLSynC for synthon completion in semi-template-based methods. RLSynC assigns one agent to each synthon, all of which complete the synthons …

abstract arxiv cs.ai cs.lg form logic molecules offline online reinforcement learning process product products react reinforcement reinforcement learning set synthesis template type