Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems
Moritz Thürlemann, Sereina Riniker
Abstract
Hybrid machine-learning force fields combine the strengths of machine learning potentials and classical force fields enabling accurate descriptions of molecular condensed-phase systems.
Topics & Concepts
Force field (fiction)Phase (matter)Computer scienceField (mathematics)Artificial intelligenceStatistical physicsPhysicsQuantum mechanicsMathematicsPure mathematicsMachine Learning in Materials ScienceCrystallography and molecular interactionsProtein Structure and Dynamics