High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties
Santiago Vargas, Winston Gee, Anastassia N. Alexandrova
Abstract
QTAIM coupled to graph neural networks can improve model performance and generalizability.
Topics & Concepts
Atoms in moleculesQuantumMoleculeThroughputTheoretical physicsNanotechnologyComputer sciencePhysicsQuantum mechanicsMaterials scienceTelecommunicationsWirelessMachine Learning in Materials ScienceVarious Chemistry Research TopicsSAS software applications and methods