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Machine learning prediction for classification of outcomes in local minimisation

Accepted version
Peer-reviewed

Type

Article

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Authors

Das, R 
Wales, DJ 

Abstract

Machine learning schemes are employed to predict which local minimum will result from local energy minimisation of random starting configurations for a triatomic cluster. The input data consists of structural information at one or more of the configurations in optimisation sequences that converge to one of four distinct local minima. The ability to make reliable predictions, in terms of the energy or other properties of interest, could save significant computational resources in sampling procedures that involve systematic geometry optimisation. Results are compared for two energy minimisation schemes, and for neural network and quadratic functions of the inputs.

Description

Keywords

34 Chemical Sciences, 51 Physical Sciences

Journal Title

Chemical Physics Letters

Conference Name

Journal ISSN

0009-2614
1873-4448

Volume Title

667

Publisher

Elsevier