Machine learning-guided morphological property prediction of 2D electrospun scaffolds: the effect of polymer chemical composition and processing parameters

Abstract

Among various methods for fabricating polymeric tissue engineering scaffolds, electrospinning stands out as a relatively simple technique widely utilized in research. Numerous studies have delved into understanding how electrospinning processing parameters and specific polymeric solutions affect the physical features of the resulting scaffolds. However, owing to the complexity of these interactions, no definitive approaches have emerged. This study introduces the use of Simplified Molecular Input Line Entry System (SMILES) encoding method to represent materials, coupled with machine learning algorithms, to model the relationships between material properties, electrospinning parameters and scaffolds' physical properties. Here, the scaffolds' fiber diameter and conductivity have been predicted for the first time using this approach. In the classification task, the voting classifier predicted the fibers diameter with a balanced accuracy score of 0.9478. In the regression task, a neural network regressor was architected to learn the relations between parameters and predict the fibers diameter with R² = 0.723. In the case of fibers conductivity, regressor and classifier models were used for prediction, but the performance fluctuated due to the inadequate information in the published data and the collected dataset. Finally, the model prediction accuracy was validated by experimental electrospinning of a biocompatible polymer (i.e., polyvinyl alcohol and polyvinyl alcohol/polypyrrole). Field-emission scanning electron microscope (FE-SEM) images were used to measure fiber diameter. These results demonstrated the efficacy of the proposed model in predicting the polymer nanofiber diameter and reducing the parameter space prior to the scoping exercises. This data-driven model can be readily extended to the electrospinning of various biopolymers.