Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks
Adam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, Zi‐Kui Liu
Topics & Concepts
OverfittingComputer scienceArtificial neural networkUsabilityExtensibilityGeneralizationVoronoi diagramAtom (system on chip)Test setArtificial intelligenceMachine learningEnergy (signal processing)Set (abstract data type)AlgorithmData miningMathematicsHuman–computer interactionMathematical analysisOperating systemProgramming languageStatisticsGeometryEmbedded systemMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyComputational Drug Discovery Methods