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Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches to Represent High-Dimensional Potential Energy Surfaces

Qu, Chen; Yu, Qi; Van Hoozen, Brian L.; Bowman, Joel M; Vargas-Hernandez, Rodrigo A.

期刊名称Journal of Chemical Theory and Computation
作者Qu, Chen; Yu, Qi; Van Hoozen, Brian L.; Bowman, Joel M; Vargas-Hernandez, Rodrigo A.
印刷ISSN1549-9618
电子ISSN1549-9626
文件大小4460.49KB
发表时间2018-05-30
DOI10.1021/acs.jctc.8b00298