title: Energy landscapes for a machine learning application to series data.
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.
authors.affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Ballard
authors.affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Jacob D
authors.initials: JD
authors.lastname: Stevenson
authors.affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Ritankar
authors.initials: R
authors.lastname: Das
authors.affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: David J
authors.initials: DJ
authors.lastname: Wales