A transferable active-learning strategy for reactive molecular force fields
Tom A. Young, Tristan Johnston-Wood, Volker L. Deringer, Fernanda Duarte
Abstract
2 reaction) in explicit solvent. The method provides a route to routinely generating machine-learned force fields for reactive molecular systems.
Topics & Concepts
ChemistryNanotechnologyComputer scienceBiochemical engineeringMaterials scienceEngineeringMachine Learning in Materials ScienceComputational Drug Discovery MethodsForce Microscopy Techniques and Applications