Active learning for accelerated design of layered materials - Bassman Oftelie, Lindsay; Rajak, Pankaj; Kalia, Rajiv K.; Nakano, Aiichiro; Sha, Fei; Sun, Jifeng; Singh, David J.; Aykol, Muratahan; Huck, Patrick; Persson, Kristin; Vashishta, Priya (npj computational materials, 2018)
Keywords: 639/301/1034/1037; 639/638/898; Active learning; Bayesian analysis; Chalcogenides; Characterization and Evaluation of Materials; Computational efficiency; Computational Intelligence; Computer applications; Computing costs; Conduction; Conduction bands; Data acquisition; Data collection; Dependence; Design optimization; Electronic structure; Energy gap; Gaussian process; Heterostructures; Layered materials; Learning algorithms; Machine learning; Material properties; MATERIALS SCIENCE; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Mathematical models; Optimization; Optoelectronic devices; Predictions; Regression analysis; Regression models; Source code; Statistical analysis; Theoretical; Thermoelectricity; Transition metal compounds; Transport properties; Valence band