AI-Based Forecasting of Polymer Properties for High-Temperature Butyl Acrylate Polymerizations

High-temperature polymerizations involving self-initiation of the monomer are attractive because of high reaction rate, comparable lower viscosities, and no need for an additional initiator. However, the polymers obtained show a more complex microstructure, e.g., with specific branching levels or significant amounts of macromonomer. Simulations of the polymerization processes are powerful tools to gain a deeper understanding of the processes and the elemental reactions at the molecular level. However, simulations can be computationally demanding, requiring significant time and memory resources. Therefore, this study aims at applying AI-based forecasting of tailored polymer properties and using a kinetic Monte Carlo simulator for the generation of training and test data. The applied machine learning (ML) models (random forest and kernel density (KD) regression) predict monomer concentration, macromonomer content, and full molar mass distributions as a function of time, as well as the average branching level with an excellent performance (R ² (coefficient of determination) > 0.99, MAE (mean absolute error) < 1% for kernel density regression). This study explores the number of training data needed for reliable and accurate predictions in ML models. Explainability methods reveal that the importance of input variables in ML models aligns with expert knowledge.