Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
CORDEIRO FONSECA, Gregory, POLTAVSKYI, Igor, VASSILEV GALINDO, Valentin, TKATCHENKO, Alexandre
Abstract
peer reviewed
Topics & Concepts
Artificial intelligenceComputer scienceUnsupervised learningMachine learningSpace (punctuation)Supervised learningField (mathematics)Pattern recognition (psychology)Feature (linguistics)Stability (learning theory)Feature selectionSemi-supervised learningCluster analysisSelection (genetic algorithm)Training setMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics