Prediction of Glass Transition Temperature of Polymer by Support Vector Regression

Abstract

. Based on two quantum chemical descriptors (the thermal energy Ethermal and the total energy of the whole system EHF) calculated from the structures of the repeat units of polyacrylamides by density functional theory (DFT), the support vector regression (SVR) approach combined with particle swarm optimization (PSO), is proposed to establish a model for prediction of the glass transition temperature (Tg) of polyacrylamides. The prediction performance of SVR was compared with that of multivariate linear regression (MLR). The results show that the mean absolute error (MAE=4.65K), mean absolute percentage error (MAPE=1.28%) and correlation coefficient (R2=0.9818) calculated by leave-one–out cross validation (LOOCV) via SVR models are superior to those achieved by QSPR (MAE=14.25K, MAPE=4.39% and R2=0.9211) and QSPR-LOO (MAE=17.01K, MAPE=5.66% and R2=0.8823) models for the identical samples, respectively. The prediction results strongly demonstrate that the modeling and generalization abilities of SVR model consistently surpass those of QSPR and QSPR-LOO models. It is revealed that the established SVR model is more suitable to be used for prediction of the Tg values for unknown polymers possessing similar structure than the conventional MLR approach. These suggest that SVR is a promising and practical methodology to predict the glass transition temperature of polyacrylamides.