Glass transition of amorphous polymeric materials informed by machine learning

Abstract

The glass transition temperature (Tg) is used to determine thermophysical properties of polymer materials and is often considered one of the most important descriptors. Methods for predicting various physical properties of materials based on machine learning algorithms and key molecular descriptors are efficient and accurate. However, it still needs improvements because an overly complex model is less practical and difficult to generalize. In addition, obtaining a large number of samples to achieve accurate predictions remains a challenge due to the complex and lengthy experimental process. In this work, based on Tg of 100 polymers, we use a feature selection algorithm combining FeatureWiz and the least absolute shrinkage and selection operator to quickly select molecular descriptors that are minimally redundant and maximally relevant to Tg. The processed dataset is interpolated from the original dataset using the nearest neighbor interpolation algorithm to solve the data deficiency problem. Finally, the synthetic minority oversampling technique algorithm is used to solve the data imbalance problem. The augmented dataset is used to construct the extreme gradient boosting prediction model to achieve good prediction accuracy. The experimental results demonstrate the robustness of the proposed model and the accuracy of its prediction results.