Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
Shi Jun Ang, Wujie Wang, Daniel Schwalbe‐Koda, Simon Axelrod, Rafael Gómez‐Bombarelli
Topics & Concepts
Ab initioMolecular dynamicsDynamics (music)Computational chemistryChemical physicsMaterials scienceChemistryPhysicsOrganic chemistryAcousticsMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics