Nature

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach

Determination of crystal system and space group in the initial stages of crystal structure analysis forms a bottleneck in material science workflow that often requires manual tuning. Herein we propose ...
Nature

Automated elucidation of crystal and electronic structures in boron nitride from X-ray absorption spectra using uniform manifold approximation and projection

X-ray absorption spectroscopy (XAS) provides valuable information on the structure and electronic states of materials. Its spectral profiles are complex, influenced by crystal structure and defects, ...
Phys.org

Crystallography-informed AI achieves high performance in predicting novel crystal structures

A research team from the Institute of Statistical Mathematics and Panasonic Holdings Corporation has developed a machine learning algorithm, ShotgunCSP, that enables fast and accurate prediction of ...