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Energy landscapes for a machine learning application to series data


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Authors

Ballard, Andrew J 
Stevenson, Jacob D 
Das, Ritankar 
Wales, David J 

Abstract

Methods developed to explore and characterise potential energy landscapes are applied to the corresponding landscapes obtained from optimisation of a cost function in machine learning. We consider neural network predictions for the outcome of local geometry optimisation in a triatomic cluster, where four distinct local minima exist. The accuracy of the predictions is compared for fits using data from single and multiple points in the series of atomic configurations resulting from local geometry optimisation and for alternative neural networks. The machine learning solution landscapes are visualised using disconnectivity graphs, and signatures in the effective heat capacity are analysed in terms of distributions of local minima and their properties.

Description

Keywords

0801 Artificial Intelligence and Image Processing

Journal Title

Journal of Chemical Physics

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

144

Publisher

AIP Publishing
Sponsorship
We gratefully acknowledge funding from the EPSRC and the ERC.