4.5 Article

Improved adaptive sampling method utilizing Gaussian process regression for prediction of spectral peak structures

Journal

APPLIED PHYSICS EXPRESS
Volume 11, Issue 11, Pages -

Publisher

IOP PUBLISHING LTD
DOI: 10.7567/APEX.11.112401

Keywords

-

Funding

  1. MEXT at the JAEA beamline BL23SU at SPring-8 [A-16-AE-0011, 2016A3831]

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Materials informatics exploiting machine learning techniques has the potential to afford high-throughput experiments. In the various spectroscopies widely used in the research fields of materials science and physics, detailed peak structures provide vitally important information. Here, we propose an improved adaptive sampling method for such spectroscopies, which utilizes Gaussian process regression with a new heuristic evaluation function. Application of this method to various spectroscopies reveals that it enables prediction of detailed peak structures using fewer sampling points while preserving the required accuracy. Our method reduces the measurement time and cost and thus increases the throughput of sample characterization. (C) 2018 The Japan Society of Applied Physics

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