SPaDe-CSP first predicts most probable space groups and crystal densities using machine learning and then employs an efficient neural network potential for structure refinement. Prediction of crystal ...

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 ...

Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals and design of functional materials. In pharmaceuticals, crystal structures ...