Efficient Training and Implementation of Gaussian Process Potentials

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Efficient Training and Implementation of Gaussian Process Potentials

Molecular simulations are a powerful tool for translating information about the intermolecular interactions within a system to thermophysical properties via statistical mechanics. However, the accuracy of any simulation is limited by the potentials that model the microscopic interactions. Most first...

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Bibliographic Details
Main Author:	Broad, Jack W.
Format:	Thesis (University of Nottingham only)
Language:	English
Published:	2022
Subjects:	Machine Learning Applied Mathematics Machine-learned potentials Gaussian processes
Online Access:	https://eprints.nottingham.ac.uk/69868/

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