Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations

Predicting the glass-transition temperatures (Tg) of glass-forming polymers is of critical importance as it governs the thermophysical properties of polymeric materials. The cheminformatics approaches based on machine learning algorithms are becoming very useful in predicting the quantitative relationships between key molecular descriptors and various physical properties of materials. In this work, we developed a modeling framework by...