Defect graph neural networks for materials discovery in high-temperature clean-energy applications
Matthew Witman, Anuj Goyal, Tadashi Ogitsu, Anthony H. McDaniel, Stephan Lany
Topics & Concepts
Artificial neural networkVacancy defectComputer scienceGraphGraph theoryMaterials scienceComputational scienceTheoretical computer scienceMachine learningChemistryMathematicsCrystallographyCombinatoricsMachine Learning in Materials ScienceCatalysis and Oxidation ReactionsChemical Looping and Thermochemical Processes