Efficient first principles based modeling <i>via</i> machine learning: from simple representations to high entropy materials
Kangming Li, Kamal Choudhary, Brian DeCost, Michael T. Greenwood, Jason Hattrick‐Simpers
Abstract
Generalization performance of machine learning models: (upper panel) generalization from small ordered to large disordered structures (SQS); (lower panel) generalization from low-order to high-order systems.
Topics & Concepts
Computer scienceGeneralizationDensity functional theoryEntropy (arrow of time)Simple (philosophy)Machine learningTheoretical computer scienceArtificial intelligenceMathematicsComputational chemistryChemistryMathematical analysisPhysicsEpistemologyQuantum mechanicsPhilosophyMachine Learning in Materials ScienceAdvanced Materials Characterization TechniquesHigh Entropy Alloys Studies