Selected machine learning of HOMO–LUMO gaps with improved data-efficiency
Bernard Mazouin, Alexandre Alain Schöpfer, O. Anatole von Lilienfeld
Abstract
based on simple classifications prior to training, could help to successfully tackle challenging quantum property screening tasks of large libraries with high fidelity and low computational burden.
Topics & Concepts
HOMO/LUMOArtificial intelligenceComputer scienceMachine learningMathematicsPhysicsQuantum mechanicsMoleculeMachine Learning in Materials ScienceMachine Learning and ELM