Polymeric membranes have become essential for energy-efficient gas separations such as natural gas sweetening, hydrogen separation, and carbon dioxide capture. Polymeric membranes face challenges like permeability-selectivity tradeoffs, plasticization, and physical aging, limiting their broader applicability. Machine learning (ML) techniques are increasingly used to address these challenges. This review covers current ML applications in polymeric gas separation membrane design, focusing on three key components: polymer data, representation methods, and ML algorithms. Exploring diverse polymer datasets related to gas separation, encompassing experimental, computational, and synthetic data, forms the foundation of ML applications. Various polymer representation methods are discussed, ranging from traditional descriptors and fingerprints to deep learning-based embeddings. Furthermore, we examine diverse ML algorithms applied to gas separation polymers. It provides insights into fundamental concepts such as supervised and unsupervised learning, emphasizing their applications in the context of polymer membranes. The review also extends to advanced ML techniques, including data-centric and model-centric methods, aimed at addressing challenges unique to polymer membranes, focusing on accurate screening and inverse design.
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December 2024
Review Article|
December 17 2024
Transcend the boundaries: Machine learning for designing polymeric membrane materials for gas separation
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AI and Machine Learning in Chemical and Materials Science
Jiaxin Xu
;
Jiaxin Xu
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Resources, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Aerospace and Mechanical Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
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Agboola Suleiman
;
Agboola Suleiman
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing)
2
Department of Chemical and Biomolecular Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
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Gang Liu
;
Gang Liu
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Writing – original draft, Writing – review & editing)
3
Department of Computer Science and Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
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Renzheng Zhang
;
Renzheng Zhang
(Data curation, Formal analysis, Writing – original draft)
1
Department of Aerospace and Mechanical Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
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Meng Jiang
;
Meng Jiang
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Resources, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
3
Department of Computer Science and Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
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Ruilan Guo
;
Ruilan Guo
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Resources, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
2
Department of Chemical and Biomolecular Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
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Tengfei Luo
Tengfei Luo
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Aerospace and Mechanical Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
2
Department of Chemical and Biomolecular Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Jiaxin Xu
1
Agboola Suleiman
2
Gang Liu
3
Renzheng Zhang
1
Meng Jiang
3
Ruilan Guo
2
Tengfei Luo
1,2,a)
1
Department of Aerospace and Mechanical Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
2
Department of Chemical and Biomolecular Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
3
Department of Computer Science and Engineering, University of Notre Dame
, Notre Dame, Indiana 46556, USA
a)Author to whom correspondence should be addressed: [email protected]
Chem. Phys. Rev. 5, 041311 (2024)
Article history
Received:
February 26 2024
Accepted:
November 14 2024
Citation
Jiaxin Xu, Agboola Suleiman, Gang Liu, Renzheng Zhang, Meng Jiang, Ruilan Guo, Tengfei Luo; Transcend the boundaries: Machine learning for designing polymeric membrane materials for gas separation. Chem. Phys. Rev. 1 December 2024; 5 (4): 041311. https://doi.org/10.1063/5.0205433
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