Bayesian optimization with experimental failure for high-throughput materials growth

Yuki K. Wakabayashi

doi:10.1038/s41524-022-00859-8

Bayesian optimization with experimental failure for high-throughput materials growth

2022-08-23

16

OA

AI

Y

Yuki K. Wakabayashi *

T

Takuma Otsuka *

Y

Yoshiharu Krockenberger

DOI：10.1038/s41524-022-00859-8

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Abstract

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A crucial problem in achieving innovative high-throughput materials growth with machine learning, such as Bayesian optimization (BO), and automation techniques has been a lack of an appropriate way to handle missing data due to experimental failures. Here, we propose a BO algorithm that complements the missing data in optimizing materials growth parameters. The proposed method provides a flexible optimization algorithm that searches a wide multi-dimensional parameter space. We demonstrate the effectiveness of the method with simulated data as well as in its implementation for actual materials growth, namely machine-learning-assisted molecular beam epitaxy (ML-MBE) of SrRuO3, which is widely used as a metallic electrode in oxide electronics. Through the exploitation and exploration in a wide three-dimensional parameter space, while complementing the missing data, we attained tensile-strained SrRuO3 film with a high residual resistivity ratio of 80.1, the highest among tensile-strained SrRuO3 films ever reported, in only 35 MBE growth runs.

Keywords:

MOLECULAR-BEAM EPITAXY

THIN-FILMS

STOICHIOMETRY

OXIDES

Bayesian optimization with experimental failure for high-throughput materials growth

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