Property Prediction and Structural Feature Extraction of Polyimide Materials Based on Machine Learning

The construction of material prediction models using machine learning algorithms can aid in the polyimide structural design and screening of materials as well as accelerate the development of new materials. There is a lack of research on predicting the optical properties of polyimide materials and the interpretation of the structural features. Here, we collected 652 polyimide molecular structures and used seven popular machine learning algorithms to predict the glass transition temperature and cut-off wavelength of polyimide materials and extract key feature information of repeating unit structures. The results showed that the root mean square error of the glass transition temperature prediction model was 33.92 °C, and the correlation coefficient was 0.861. The root mean square error of the cut-off wavelength prediction model was 17.18 nm, and the correlation coefficient was 0.837. The elasticity of the molecular structure was also found to be the key factor affecting glass transition temperature, and the presence and location of heterogeneous atoms had a significant effect on the cut-off wavelengths. Finally, eight polyimide materials were synthesized to test the accuracy of the prediction models, and the experimental characterization values agreed with the predicted values. The results would contribute to the development of polyimide structural design and materials preparation for flexible display.