Modeling the Glass Transition Temperature of Polymers via Multipole Moments Using Support Vector Regression

摘要

This study introduces support vector regression (SVR) approach to model the relationship between the glass transition temperature (Tg) and multipole moments for polymers. SVR was trained and tested via 60 samples by using two quantum chemical descriptors including the molecular traceless quadrupole moment Θ and the molecular average hexadecapole moment Φ. The prediction performance of SVR was compared with that of reported quantitative structure property relationship (QSPR) model. The results show that the mean absolute error (MAE), mean absolute percentage error (MAPE) and root mean square error (RMSE) of training samples and test samples achieved by SVR model, are smaller than those achieved by the QSPR model, respectively. This investigation reveals that SVR-based modeling is a practically useful tool in prediction of the glass transition temperature of polymers.