Machine learning enables interpretable discovery of innovative polymers for gas separation membranes.

ABSTRACT: Polymer membranes perform innumerable separations with far-reaching environmental implications. Despite decades of research, design of new membrane materials remains a largely Edisonian process. To address this shortcoming, we demonstrate a generalizable, accurate machine learning (ML) implementation for the discovery of innovative polymers with ideal performance. Specifically, multitask ML models are trained on experimental data to link polymer chemistry to gas permeabilities of He, H₂, O₂, N₂, CO₂, and CH₄. We interpret the ML models and extract valuable insights into the contributions of different chemical moieties to permeability and selectivity. We then screen over 9 million hypothetical polymers and identify thousands that lie we

SUBMITTER: Yang J 

PROVIDER: S-EPMC9299556 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature