RetroBridge: Modeling Retrosynthesis with Markov Bridges

arXiv:2308.16212v2 Announce Type: replace-cross
Abstract: Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to …

abstract algorithms arxiv challenge chemistry confidence cs.lg designing guide markov materials modeling molecules planning prediction q-bio.bm q-bio.qm search search algorithms type