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Adaptive design of an X-ray magnetic circular dichroism spectroscopy experiment with Gaussian process modelling 被引量:4
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作者 Tetsuro Ueno Hideitsu Hino +3 位作者 Ai Hashimoto Yasuo Takeichi Masahiro Sawada Kanta Ono 《npj Computational Materials》 SCIE EI 2018年第1期639-646,共8页
Spectroscopy is a widely used experimental technique,and enhancing its efficiency can have a strong impact on materials research.We propose an adaptive design for spectroscopy experiments that uses a machine learning ... Spectroscopy is a widely used experimental technique,and enhancing its efficiency can have a strong impact on materials research.We propose an adaptive design for spectroscopy experiments that uses a machine learning technique to improve efficiency.We examined X-ray magnetic circular dichroism(XMCD)spectroscopy for the applicability of a machine learning technique to spectroscopy.An XMCD spectrum was predicted by Gaussian process modelling with learning of an experimental spectrum using a limited number of observed data points.Adaptive sampling of data points with maximum variance of the predicted spectrum successfully reduced the total data points for the evaluation of magnetic moments while providing the required accuracy.The present method reduces the time and cost for XMCD spectroscopy and has potential applicability to various spectroscopies. 展开更多
关键词 SPECTROSCOPY CIRCULAR SPECTROSCOPY
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Automated stopping criterion for spectral measurements with active learning 被引量:1
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作者 Tetsuro Ueno Hideaki Ishibashi +1 位作者 Hideitsu Hino Kanta Ono 《npj Computational Materials》 SCIE EI CSCD 2021年第1期1252-1260,共9页
The automated stopping of a spectral measurement with active learning is proposed.The optimal stopping of the measurement is realised with a stopping criterion based on the upper bound of the posterior average of the ... The automated stopping of a spectral measurement with active learning is proposed.The optimal stopping of the measurement is realised with a stopping criterion based on the upper bound of the posterior average of the generalisation error of the Gaussian process regression.It is revealed that the automated stopping criterion of the spectral measurement gives an approximated X-ray absorption spectrum with sufficient accuracy and reduced data size.The proposed method is not only a proof-of-concept of the optimal stopping problem in active learning but also the key to enhancing the efficiency of spectral measurements for highthroughput experiments in the era of materials informatics. 展开更多
关键词 CRITERION SPECTRAL OPTIMAL
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