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 crystal structures from material compositions. The algorithm achieved world-leading performance in crystal structure prediction benchmarks.

Apr 16, 2025 - 21:03
 0
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 crystal structures from material compositions. The algorithm achieved world-leading performance in crystal structure prediction benchmarks.