Machine learning for scattering data: strategies, perspectives and applications to surface scattering

J Appl Crystallogr. 2023 Feb 1;56(Pt 1):3-11. doi: 10.1107/S1600576722011566.

Abstract

Machine learning (ML) has received enormous attention in science and beyond. Discussed here are the status, opportunities, challenges and limitations of ML as applied to X-ray and neutron scattering techniques, with an emphasis on surface scattering. Typical strategies are outlined, as well as possible pitfalls. Applications to reflectometry and grazing-incidence scattering are critically discussed. Comment is also given on the availability of training and test data for ML applications, such as neural networks, and a large reflectivity data set is provided as reference data for the community.

Keywords: X-ray diffraction; data analysis; machine learning; neutron scattering; surface scattering.

Publication types

  • Review

Grants and funding

Funding for this research was provided by Bundesministerium für Bildung und Forschung (grant No. ML-SCAT).