Litcius/Paper detail

Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity

Xingyi Guan, Joseph P. Heindel, Taehee Ko, Chao Yang, Teresa Head‐Gordon

2023Nature Computational Science28 citationsDOI

Topics & Concepts

MetadynamicsPotential energy surfaceBenchmarkingAb initioWorkflowComputer scienceIntuitionRetrainingPotential energyHydrogenFree energy principleChemistryMolecular dynamicsArtificial intelligenceComputational chemistryMachine learningPhysicsQuantum mechanicsPhilosophyEpistemologyInternational tradeDatabaseBusinessOrganic chemistryMarketingMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity | Litcius