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Machine Learning on Neutron and X-Ray Scattering


Xian,  R. Patrick
Physical Chemistry, Fritz Haber Institute, Max Planck Society;


Ernstorfer,  Ralph
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Chen, Z., Andrejevic, N., Drucker, N., Nguyen, T., Xian, R. P., Smidt, T., et al. (in preparation). Machine Learning on Neutron and X-Ray Scattering.

Cite as: http://hdl.handle.net/21.11116/0000-0007-F40A-B
Neutron and X-ray scattering represent two state-of-the-art materials characterization techniques that measure materials' structural and dynamical properties with high precision. These techniques play critical roles in understanding a wide variety of materials systems, from catalysis to polymers, nanomaterials to macromolecules, and energy materials to quantum materials. In recent years, neutron and X-ray scattering have received a significant boost due to the development and increased application of machine learning to materials problems. This article reviews the recent progress in applying machine learning techniques to augment various neutron and X-ray scattering techniques. We highlight the integration of machine learning methods into the typical workflow of scattering experiments. We focus on scattering problems that faced challenge with traditional methods but addressable using machine learning, such as leveraging the knowledge of simple materials to model more complicated systems, learning with limited data or incomplete labels, identifying meaningful spectra and materials' representations for learning tasks, mitigating spectral noise, and many others. We present an outlook on a few emerging roles machine learning may play in broad types of scattering and spectroscopic problems in the foreseeable future.