Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information

Marques, EstebanEstebanMarquesDe Gendt, StefanStefanDe GendtPourtois, GeoffreyGeoffreyPourtoisvan Setten, MichielMichielvan Setten2023-07-202023-03-272023-07-2020231549-9596WOS:000944471600001https://imec-publications.be/handle/20.500.12860/41389Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure InformationJournal article10.1021/acs.jcim.2c01502WOS:000944471600001GENERALIZED GRADIENT APPROXIMATIONPREDICTIONMECHANICSDESIGNMEDLINE:36864757