Combining Interpretable Machine Learning and Molecular Simulation to Advance the Discovery of COF-Based Membranes for Acid Gas Separation
Bingru Xin,
Minggao Feng,
Min Cheng
et al.
Abstract:Membrane technology can effectively remove acidic gases (H 2 S and CO 2 ) from natural gas. Covalent organic frames (COFs) have been widely used as membrane materials due to their large pore size and pure organic properties. This work combines machine learning (ML) and molecular simulation (MS) to develop a method for rapidly screening and discovering high-performance COF-based membranes. The ML model is first trained on MS data, using the structural and chemical features obtained from 20 calculations as input… Show more
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