Machine Learning-Aided Inverse Design and Discovery of Novel Polymeric Materials for Membrane Separation


Dangayach R., Jeong N., Demirel E., Uzal N., Fung V., Chen Y.

Environmental Science and Technology, cilt.59, sa.2, ss.993-1012, 2025 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Derleme
  • Cilt numarası: 59 Sayı: 2
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1021/acs.est.4c08298
  • Dergi Adı: Environmental Science and Technology
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, ABI/INFORM, Agricultural & Environmental Science Database, Applied Science & Technology Source, Aqualine, Aquatic Science & Fisheries Abstracts (ASFA), Artic & Antarctic Regions, BIOSIS, Biotechnology Research Abstracts, Business Source Elite, Business Source Premier, CAB Abstracts, Chemical Abstracts Core, Chimica, Compendex, Computer & Applied Sciences, EMBASE, Environment Index, Food Science & Technology Abstracts, Geobase, Greenfile, Pollution Abstracts, Public Affairs Index, Veterinary Science Database, DIALNET, Nature Index
  • Sayfa Sayıları: ss.993-1012
  • Anahtar Kelimeler: inverse design, machine learning, material discovery, polymeric membrane, separation
  • Abdullah Gül Üniversitesi Adresli: Hayır

Özet

Polymeric membranes have been widely used for liquid and gas separation in various industrial applications over the past few decades because of their exceptional versatility and high tunability. Traditional trial-and-error methods for material synthesis are inadequate to meet the growing demands for high-performance membranes. Machine learning (ML) has demonstrated huge potential to accelerate design and discovery of membrane materials. In this review, we cover strengths and weaknesses of the traditional methods, followed by a discussion on the emergence of ML for developing advanced polymeric membranes. We describe methodologies for data collection, data preparation, the commonly used ML models, and the explainable artificial intelligence (XAI) tools implemented in membrane research. Furthermore, we explain the experimental and computational validation steps to verify the results provided by these ML models. Subsequently, we showcase successful case studies of polymeric membranes and emphasize inverse design methodology within a ML-driven structured framework. Finally, we conclude by highlighting the recent progress, challenges, and future research directions to advance ML research for next generation polymeric membranes. With this review, we aim to provide a comprehensive guideline to researchers, scientists, and engineers assisting in the implementation of ML to membrane research and to accelerate the membrane design and material discovery process.