AI-Driven Insight into Polycarbonate Synthesis from CO2: Database Construction and Beyond

Abstract

Recent advancements in materials science have garnered significant attention within the research community. Over the past decade, substantial efforts have been directed towards the exploration of innovative methodologies for developing new materials. These efforts encompass enhancements to existing products or processes and the design of novel materials. Of particular significance is the synthesis of specific polymers through the copolymerization of epoxides with CO2. However, several uncertainties emerge in this chemical process, including challenges associated with successful polymerization and the properties of the resulting materials. These uncertainties render the design of new polymers a trial-and-error endeavor, often resulting in failed outcomes that entail significant financial, human resource, and time investments due to unsuccessful experimentation. Artificial Intelligence (AI) emerges as a promising technology to mitigate these drawbacks during the experimental phase. Nonetheless, the availability of high-quality data remains crucial, posing particular challenges in the context of polymeric materials, mainly because of the stochastic nature of polymers, which impedes their homogeneous representation, and the variation in their properties based on their processing. In this study, the first dataset linking the structure of the epoxy comonomer, the catalyst employed, and the experimental conditions of polymerization to the reaction’s success is described. A novel analytical pipeline based on ML to effectively exploit the constructed database is introduced. The initial results underscore the importance of addressing the dimensionality problem. The outcomes derived from the proposed analytical pipeline, which infer the molecular weight, polydispersity index, and conversion rate, demonstrate promising adjustment values for all target parameters. The best results are measured in terms of the (Determination Coefficient) R2 between real and predicted values for all three target magnitudes. The best proposed solution provides a R2 equal to 0.79, 0.86, and 0.93 for the molecular weight, polydispersity index, and conversion rate, respectively. The proposed analytical pipeline is automatized (including AutoML techniques for ML models hyperparameter tuning), allowing easy scalability as the database grows, laying the foundation for future research.