Glass Transition Prediction of Binary Copolymers Across Large Chemical Spaces Using Machine Learning and Physics-Based Modeling

md_elastic_constant_data.xlsx - Three elastic constants (averages with standard errors) for each of the 30 high-Tg and low-Tg copolymers calculated from MD simulations. enumerated_elastomer_copolymer_tg_prediction.csv - Enumerated elastomer-candidate copolymers with Tg predicted by the trained ML model md_tg_data.csv - MD- and ML-predicted Tg values for 50 selected copolymers used for validation experimental_tg_prediction.csv - ML-predicted Tg for the experimental dataset with corresponding train–test labels experimental_dataset.csv - Experimental Tg dataset for homo- and copolymers used for training ML model enumerated_copolymer_tg_prediction.csv - Full list of enumerated copolymers with Tg predicted by the trained ML model