Fast estimation of standard enthalpy of formation with chemical accuracy by artificial neural network correction of low-level-of-theory ab initio calculations
Pieter Plehiers, István Lengyel, David West, Guy Marin, Christian V. Stevens, Kevin M. Van Geem
Topics & Concepts
Artificial neural networkInteratomic potentialEnthalpyComputationAb initioSpurious relationshipStandard enthalpy of formationConvolution (computer science)Function (biology)Density functional theoryStandard deviationChemistryThermodynamicsComputer scienceBiological systemAlgorithmMolecular dynamicsComputational chemistryMathematicsPhysical chemistryPhysicsArtificial intelligenceStatisticsMachine learningBiologyOrganic chemistryEvolutionary biologyMachine Learning in Materials ScienceComputational Drug Discovery MethodsChemical Thermodynamics and Molecular Structure