Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening
Ke Chen, Christian Künkel, Karsten Reuter, Johannes T. Margraf
Abstract
Reorganization energies of flexible molecules pose a challenge for machine learning (ML) models. Combining them with semiempirical electronic structure methods helps, but the benefit for virtual screening is surprisingly small.
Topics & Concepts
Virtual screeningOrganic moleculesComputer scienceMoleculeArtificial intelligenceVirtual machineMachine learningHuman–computer interactionNanotechnologyMaterials scienceChemistryComputational chemistryMolecular dynamicsOrganic chemistryOperating systemMachine Learning in Materials ScienceElectronic and Structural Properties of OxidesAdvanced Memory and Neural Computing