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cond-mat.mtrl-sci2023★ 1 cited
Towards Quantitative Evaluation of Crystal Structure Prediction Performance
Lai Wei, Qin Li, Sadman Sadeed Omee +1
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, t…
cond-mat.mtrl-sci2023
MD-HIT: Machine learning for materials property prediction with dataset redundancy control
Qin Li, Nihang Fu, Sadman Sadeed Omee +1
Materials datasets are usually featured by the existence of many redundant (highly similar) materials due to the tinkering material design practice over the history of materials re…