Adaptive design of an X-ray magnetic circular dichroism spectroscopy experiment with Gaussian process modelling

作者：Ueno Tetsuro^*; Hino Hideitsu; Hashimoto Ai; Takeichi Yasuo; Sawada Masahiro; Ono Kanta^*

来源：npj Computational Materials, 2018, 4(1): UNSP 4.

DOI：10.1038/s41524-017-0057-4

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.

• 出版日期2018-1-25