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Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

TitleNeural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy
Publication TypeJournal Article
Year of Publication2018
AuthorsKamath, A, Vargas-Hernández, RA, Krems, RV, Carrington, T, Manzhos, S
JournalJ. Chem. Phys.
Volume148
Pagination241702
URLhttps://doi.org/10.1063/1.5003074
DOI10.1063/1.5003074