Predicting the glass transition temperature of conjugated polymers via cheminformatics from monomer structures

Abstract

We present a cheminformatics model for predicting the glass-transition temperature (T_g) of conjugated polymers using four interpretable molecular descriptors. The model achieves high predictive accuracy (R² ≈ 0.85), and molecular dynamics simulations validate the descriptor–T_g relationships. This integrated framework enables rational design of conjugated polymers with tailored glass-transition properties.