Machine learning estimation of reaction energy barriers
Hongchen Ji, Anita Rágyanszki, René Fournier
Topics & Concepts
ChemistryMean squared errorKernel (algebra)RegressionDensity functional theoryLaplace operatorComputational chemistryStatisticsCombinatoricsQuantum mechanicsPhysicsMathematicsMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesComputational Drug Discovery Methods