This is the 1st part of project PPP-Prediction Properties of Polymers from Sun's AI4P Workshop, and this work predicts Tg of polyimides using GNN, while more than 8,000,000 Tg data being provided. One can access the 8,000,000 polyimides at Machine learning enables interpretable discovery of innovative polymers for gas separation membranes.
And our work is: Design of Polyimides with Targeted Glass Transition Temperature Using Graph Neural Network
To Train your model, use /src/reg_train.ipynb as template. Note that you need change the paths mentioned according your computer configuration!
For the usage of polyScreen, please email hkqiu@ciac.ac.cn.