PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers | JoVE Visualize

Area of Science:

Materials Science
Computational Chemistry
Sustainable Chemistry

Background:

The transition to a sustainable economy necessitates replacing fossil-derived plastics with polymers from biomass and waste.
Exploring the vast potential of renewable feedstocks for advanced material properties is experimentally challenging.
Machine learning offers a powerful approach to navigate complex material design spaces.

Purpose of the Study:

To develop a machine learning tool, PolyID, for efficient discovery of biobased polymers with enhanced performance.
To reduce the search space for renewable feedstocks and accelerate the identification of sustainable polymer candidates.
To enable quantitative structure-property relationship (QSPR) analysis for biobased polymers.

Main Methods:

Development of PolyID, a multioutput graph neural network for polymer QSPR analysis.
Implementation of a novel domain-of-validity method to improve model accuracy by addressing data gaps.
Benchmarking the model against held-out data and experimentally synthesized polymers.
Prediction of properties for over 1.4 million potential biobased polymers derived from accessible small molecules.

Main Results:

PolyID achieved a mean absolute error of 19.8 °C for glass transition temperature predictions on test data and 26.4 °C on experimental data.
Identified five poly(ethylene terephthalate) (PET) analogues with predicted improvements in thermal and transport properties.
Experimental validation confirmed a PET analogue's glass transition temperature (85–112 °C), exceeding that of PET and aligning with PolyID predictions.
Demonstrated model explainability through analysis of bond importance for a biobased nylon.

Conclusions:

PolyID effectively reduces the design space for renewable feedstocks, enabling efficient discovery of high-performance biobased polymers.
The tool provides accurate and explainable predictions, aiding researchers in navigating the vast landscape of sustainable materials.
PolyID facilitates the discovery of novel biobased polymers with superior thermal and transport properties, contributing to a more sustainable economy.