Reinforcement learning optimization of reaction routes on the basis of large, hybrid organic chemistry–synthetic biological, reaction network data
Chonghuan Zhang, Alexei A. Lapkin
Abstract
Computer-assisted synthesis planning (CASP) accelerates the development of organic synthesis routes of complex functional molecules.
Topics & Concepts
Organic moleculesComputer scienceReinforcement learningChemistryOrganic synthesisCombinatorial chemistryBiochemical engineeringArtificial intelligenceMoleculeOrganic chemistryEngineeringCatalysisComputational Drug Discovery MethodsMicrobial Metabolic Engineering and BioproductionEnzyme Catalysis and Immobilization