Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning
Giordano Mancini, Marco Fusè, Federico Lazzari, Vincenzo Barone
Abstract
Contemporary molecular spectroscopy allows the study of flexible molecules, whose conformational behavior is ruled by flat potential energy surfaces (PESs) involving a large number of energy minima with comparable stability.
Topics & Concepts
Joint ventureJoint (building)Energy (signal processing)QuantumComputer scienceEvolutionary algorithmUnsupervised learningArtificial intelligenceMachine learningChemistryEngineeringMathematicsPhysicsEconomicsCommerceArchitectural engineeringStatisticsQuantum mechanicsMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesProtein Structure and Dynamics