【New Publication】Machine learning supported annealing for prediction of grand canonical crystal structures

https://arxiv.org/abs/2408.03556

Yannick et al. at Quemix have proposed a novel approach to crystal structure prediction by combining factorization machines with quantum annealing. This research explores a method for constructing potentials using machine learning to efficiently evaluate the energy of crystal structures. This technique has the potential to improve the accuracy and efficiency of crystal structure searches in materials science and is expected to play a crucial role, particularly in the design and optimization of new materials.