scholarly journals Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

2020 ◽  
Vol 124 (39) ◽  
pp. 8065-8078 ◽  
Author(s):  
Olga Egorova ◽  
Roohollah Hafizi ◽  
David C. Woods ◽  
Graeme M. Day
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Crystal Structure Prediction ◽  
Statistical Machine Learning

scholarly journals Data-efficient machine learning for molecular crystal structure prediction

2021 ◽  
Vol 12 (12) ◽  
pp. 4536-4546
Author(s):  
Simon Wengert ◽  
Gábor Csányi ◽  
Karsten Reuter ◽  
Johannes T. Margraf
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Molecular Crystal ◽  
Molecular Crystals ◽  
Crystal Structure Prediction ◽  
Learning Models ◽  
Training Scheme ◽  
Efficient Machine ◽  
Machine Learning Models

Using a cluster-based training scheme and a physical baseline, data efficient machine-learning models for crystal structure prediction are developed, enabling accurate structural relaxations of molecular crystals with unprecedented efficiency.

scholarly journals Machine Learning-based Crystal Structure Prediction for X-Ray Microdiffraction

2018 ◽  
Vol 24 (S2) ◽  
pp. 144-145 ◽  
Author(s):  
Yuta Suzuki ◽  
Hideitsu Hino ◽  
Yasuo Takeichi ◽  
Takafumi Hawai ◽  
Masato Kotsugi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray

scholarly journals CrySPY: a crystal structure prediction tool accelerated by machine learning

2021 ◽  
Vol 1 (1) ◽  
pp. 87-97
Author(s):  
Tomoki Yamashita ◽  
Shinichi Kanehira ◽  
Nobuya Sato ◽  
Hiori Kino ◽  
Kei Terayama ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Prediction Tool ◽  
Crystal Structure Prediction

scholarly journals Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction

2019 ◽  
Vol 3 (3) ◽  
Author(s):  
Maximilian Amsler ◽  
Logan Ward ◽  
Vinay I. Hegde ◽  
Maarten G. Goesten ◽  
Xia Yi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Band Gaps ◽  
Crystal Structure Prediction
Sign in / Sign up

Export Citation Format

Share Document