Unsupervised Machine Learning Neural Gas algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics

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Authors: Michele Gandolfi, Michele Ceotto

Journal title: Journal of Chemical Theory and Computation

Journal number: 17

Journal publisher: American Chemical Society

Published year: 2021

Published pages: 6733-6746

DOI identifier: 10.1021/acs.jctc.1c00707

ISSN: 1549-9618