Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics - Gandolfi, Michele; Ceotto, Michele (Journal of chemical theory and computation, 2021)
Keywords: Algorithms; Approximation; Computing time; Configurations; Dynamics; Hessian matrices; Instantons; Integrators; Machine learning; Mathematical analysis; Methionine; Molecular dynamics; Potential energy; Unsupervised learning