Prediction of energies for reaction intermediates and transition states on catalyst surfaces using graph-based machine learning models
Baochuan Wang, Tangjie Gu, Yijun Lu, Bo Yang
Topics & Concepts
Artificial neural networkGraphCatalysisTransition statePotential energy surfaceComputer scienceChemistryComputational chemistryBiological systemMoleculeArtificial intelligenceTheoretical computer scienceOrganic chemistryBiologyMachine Learning in Materials ScienceCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy Conversion