Transfer Learning-Enhanced Prediction of Glass Transition Temperature in Bismaleimide-Based Polyimides.

Abstract

The glass transition temperature (T_g) was a pivotal parameter governing the thermal and mechanical properties of bismaleimide-based polyimide (BMI) resins. However, limited experimental data for BMI systems posed significant challenges for predictive modeling. To address this gap, this study introduced a hybrid modeling framework leveraging transfer learning. Specifically, a multilayer perceptron (MLP) deep neural network was pre-trained on a large-scale polymer database and subsequently fine-tuned on a small-sample BMI dataset. Complementing this approach, six interpretable machine learning algorithms-random forest, ridge regression, k-nearest neighbors, Bayesian regression, support vector regression, and extreme gradient boosting-were employed to construct transparent predictive models. SHapley Additive exPlanations (SHAP) analysis was further utilized to quantify the relative contributions of molecular descriptors to T_g. Results demonstrated that the transfer learning strategy achieved superior predictive accuracy in data-scarce scenarios compared to direct training on the BMI dataset. SHAP analysis identified charge distribution inhomogeneity, molecular topology, and molecular surface area properties as the major influences on T_g. This integrated framework not only improved the prediction performance but also provided feasible insights into molecular structure design, laying a solid foundation for the rational engineering of high-performance BMI resins.