Journal Article 3 force field design kriging 3 machine learning 3 QTAIM 2 Research Support, Non-U.S. Gov't 2 quantum chemical topology 2 plus ... Amino Acids 1 IQA 1 MPI 1 OpenMP 1 Proteins 1 atomic charge 1 differential evolution 1 interacting quantum atoms 1 liquid water 1 parallellization 1 particle swarm optimization 1 peptides 1 quantum theory of atoms in molecules 1 moins ...