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Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes (open access)

Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

This article presents a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression.
Date: February 6, 2017
Creator: Kolb, Brian; Marshall, Paul; Zhao, Bin; Jiang, Bin & Guo, Hua
System: The UNT Digital Library