General reactive element-based machine learning potentials for heterogeneous catalysis
Changxi Yang, Chenyu Wu, Wenbo Xie, Daiqian Xie, P. Hu
Topics & Concepts
GeneralityArtificial intelligenceMachine learningComputer scienceDensity functional theoryRange (aeronautics)Heterogeneous catalysisCatalysisSampling (signal processing)Process (computing)Biochemical engineeringComplex systemComputational learning theoryBasis (linear algebra)DecompositionBiological systemOptimization problemAlgorithmic learning theoryChemistryExperimental dataKernel (algebra)Reactivity (psychology)Machine Learning in Materials ScienceX-ray Diffraction in CrystallographyCatalysis and Oxidation Reactions