Publication Date: 2025
Molecular Informatics (18681751)44(2)
The widespread use of polymer solutions in the chemical industry poses a significant challenge in determining optimal dissolution conditions. Traditionally, researchers have relied on experimental methods to estimate the processing parameters needed to dissolve polymers, often requiring numerous iterations of testing different temperatures and pressures. This approach is both costly and time-consuming. In this study, for the first time, we present a machine learning-based approach to predict the minimum temperature and pressure required for polymer dissolution, correlating molecular weight and chemical structure of both the polymer and solvent and its weight percent. Using a dataset compiled from existing literature, which includes key factors influencing polymer dissolution, we also extracted chemical bond information from the molecular structures of polymer-solvent systems. Six different machine learning algorithms, including linear regression, k-nearest neighbors, regression trees, random forests, multilayer perceptron neural networks, and support vector regression, were employed to develop predictive models. Among these, the Random Forest model achieved the highest accuracy, with R2 values of 0.931 and 0.942 for temperature and pressure predictions, respectively. This novel approach eliminates the need for repetitive experimental testing, offering a more efficient pathway to determining dissolution conditions. © 2025 Wiley-VCH GmbH.
