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Active learning training strategy for predicting O adsorption free energy on perovskite catalysts using inexpensive catalyst features

Published version
Peer-reviewed

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Authors

Shambhawi, S 

Abstract

Machine learning (ML) based energy prediction models are among the most effective descriptor-based catalyst screening tools for heterogeneous reaction systems. However, their implementations are limited due to expensive data labelling, ab-initio feature evaluation and lack of universal catalyst features, i.e. beyond d-band theory. Herein, we propose an inexpensive geometric feature for application on systems beyond d-band theory, e.g. perovskites comprising of s-, p-, d- and f-block elements. We outline a workflow that inputs these features into an active learning algorithm that enables effective data labelling, whilst improving prediction accuracies of existing models. We then use batch sampling to define termination criteria and to implement time-series error forecasting for further reducing the number of expensive data labelling for training. We implement this workflow to train ML models for predicting oxygen adsorption free energy on perovskites and achieve similar, if not better, prediction accuracies as obtained from ab-initio features.

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Keywords

active learning, adsorption energy prediction, electrochemistry, heterogeneous catalysis, perovskites

Journal Title

chemistry-methods

Conference Name

Journal ISSN

2628-9725
2628-9725

Volume Title

Publisher

Wiley
Sponsorship
Engineering and Physical Sciences Research Council (EP/S024220/1)
This work was in part funded by UKRI Centre for Doctoral Training “Automated Chemical Synthesis Enabled by Digital Molecular Technologies“ EP/S024220/1