The developed model was transparent and mechanistically explainable and can be used in the prediction of the refractive index for new and untested polymers. For the refractive index, the ionization potential, polarizability, 2D and 3D geometrical descriptors were the most influential properties. The predictive ability of the model was confirmed with the external set, showing the R 2 ext = 0.880. The robustness and predictability of the best model was validated using the leave-one-out technique, external set and y-scrambling methods. A number of models were created, where a four-variable model showed the best predictive performance with R 2 = 0.904 and Q 2 LOO = 0.897. Presented in this work is a quantitative structure–property relationship (QSPR) model that was developed to predict the refractive index for a diverse set of polymers. Refractive index (n) is one of the most important defining characteristics of an optical material. Predicting the activities and properties of materials via in silico methods has been shown to be a cost- and time-effective way of aiding chemists in synthesizing materials with desired properties.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |