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Layer-by-layer Synthesis and Transfer of Freestanding Conjugated Microporous Polymer Nanomembranes

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Published on: December 15, 2015

A data-driven approach to interfacial polymerization exploiting machine learning for predicting thin-film composite

Gergo Ignacz¹, Muhammad Irshad Baig¹, Karuppasamy Gopalsamy¹

¹Advanced Membranes and Porous Materials Center, Chemical Engineering Program, Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia. gyorgy.szekely@kaust.edu.sa.

Materials Horizons

|September 26, 2025

Summary

This summary is machine-generated.

This study introduces a data-driven approach for developing polymeric thin-film membranes. Machine learning models predict membrane film formation directly from monomers, advancing membrane science.

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Area of Science:

Materials Science
Chemical Engineering
Polymer Science

Background:

Polymeric thin-film membranes are crucial for liquid separation, offering reduced industrial waste and energy use.
Current limitations in monomer diversity restrict the development of new membranes.
A data-driven approach is needed to expand the chemical space for membrane materials.

Purpose of the Study:

To develop a divide and conquer strategy for interfacial polymerization membrane development.
To create a large, open-access dataset of interfacial polymerization reactions.
To enable data-driven prediction of thin-film formation from monomer properties.

Main Methods:

Compiled a dataset of 18 organic and 73 water-phase monomers, performing 1246 interfacial reactions.
Analyzed membrane properties using Atomic Force Microscopy (AFM) and optical microscopy.
Trained five machine learning models using molecular structures and Density Functional Theory (DFT) calculations.

Main Results:

Demonstrated that film formation can be predicted directly from monomer characteristics.
Established an unprecedentedly large and open-access dataset for membrane development.
Identified key parameters influencing thin-film formation in interfacial polymerization.

Conclusions:

The proposed data-driven approach facilitates the development of novel thin-film membranes.
Focusing on thin-film formation, rather than just performance, offers a new perspective in membrane research.
This work paves the way for accelerated and more efficient membrane discovery.