Accelerating the evaluation of crucial descriptors for catalyst screening <i>via</i> message passing neural network
Hieu A. Doan, Chenyang Li, Logan Ward, Mingxia Zhou, Larry A. Curtiss, Rajeev S. Assary
Abstract
Graph neural networks developed for adsorption energy prediction on molybdenum carbide catalysts provide a significant acceleration over density functional theory calculations.
Topics & Concepts
Artificial neural networkCatalysisMolybdenumDensity functional theoryComputer scienceAdsorptionEnergy (signal processing)GraphMaterials scienceChemistryArtificial intelligenceComputational chemistryMathematicsInorganic chemistryTheoretical computer sciencePhysical chemistryStatisticsOrganic chemistryMachine Learning in Materials ScienceCatalysis and Hydrodesulfurization StudiesCatalysis and Oxidation Reactions