A universal machine learning framework to automatically identify high‐performance covalent organic framework membranes for CH4/H2 separation
Yong Qiu,
Letian Chen,
Xu Zhang
et al.
Abstract:A universal machine learning framework is proposed to predict and classify membrane performance efficiently and accurately, achieved by combining classical density functional theory and string method. Through application of this framework, we conducted high‐throughput computations under industrial conditions, utilizing an extensive database containing nearly 70,000 covalent organic framework (COF) structures for CH4/H2 separation. The best‐performing COF identified surpasses the materials reported in the previ… Show more
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