Crystal graph attention networks for the prediction of stable materials
Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A. L. Marques
Abstract
. As a result, we identify several thousand potentially stable compounds and demonstrate that transfer learning from the newly curated dataset reduces the required training data by 50%.
Topics & Concepts
Crystal (programming language)Computer scienceGraphMaterials scienceTheoretical computer scienceProgramming languageMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyCatalysis and Oxidation Reactions