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

Published March 27, 2026 | Version v1

Dataset Open

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

Files

Name	Size	Download all
enumerated_copolymer_tg_prediction.csv md5:30b38557295e93218a443100fe363eb7	25.9 MB	Preview Download
enumerated_elastomer_copolymer_tg_prediction.csv md5:eead5b52fecb12514a46c1aea55ed058	5.3 MB	Preview Download
experimental_dataset.csv md5:11eb3b96be3116907d87038d9b74399f	64.1 kB	Preview Download
experimental_tg_prediction.csv md5:a934d6df0581772e88e5e0537ff8a899	88.7 kB	Preview Download
md_elastic_constant_data.xlsx md5:6a4769ea646f871305f966ac8ce16cc7	14.9 kB	Download
md_tg_data.csv md5:a048dfa0efa4a94ffb2b1629d6214827	4.3 kB	Preview Download