Tomoki Yamashita and Lab members
(Nagaoka University of Technology)
Nobuya Sato (Tokyo Institute of Technology)
Hiori Kino (National Institute for Materials Science)
Kei Terayama (Yokohama City University)
Hikaru Sawahata (Kanazawa University)
Shinichi Kanehira (Osaka University)
Takumi Sato (Nagaoka University of Technology)
Hirotaka Sekine (Nagaoka University of Technology)
Reference
CrySPY(software)
T. Yamashita, S. Kanehira, N. Sato, H. Kino, H. Sawahata, T. Sato, F. Utsuno, K. Tsuda, T. Miyake, and T. Oguchi,
“CrySPY: a crystal structure prediction tool accelerated by machine learning”,
Sci. Technol. Adv. Mater. Meth. 1, 87 (2021). Link
Bayesian optimization
T. Yamashita, N. Sato, H. Kino, T. Miyake, K. Tsuda, and T. Oguchi,
“Crystal structure prediction accelerated by Bayesian optimization”,
Phys. Rev. Mater. 2, 013803 (2018). Link
N. Sato, T. Yamashita, T. Oguchi, K. Hukushima, and T. Miyake,
“Adjusting the descriptor for a crystal structure search using Bayesian optimization”,
Phys. Rev. Mater. 4, 033801 (2020). Link
Bayesian optimization and evolutionary algorithm
T. Yamashita, H. Kino, K. Tsuda, T. Miyake, and T. Oguchi,
“Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction”,
Sci. Technol. Adv. Mater. Meth. 2, 67 (2022). Link
LAQA
K.Terayama, T. Yamashita, T. Oguchi, and K. Tsuda,
“Fine-grained optimization method for crystal structure prediction”,
npj Comput. Mater. 4, 32 (2018). Link
T. Yamashita and H. Sekine,
“Improvement of look ahead based on quadratic approximation for crystal structure prediction”,
Sci. Technol. Adv. Mater. Meth. 2, 84 (2022). Link