Machine Learning Analysis of Microtensile Bond Strength of Dental Adhesives.

Dental adhesives provide retention to composite fillings in dental restorations. Microtensile bond strength (µTBS) test is the most used laboratory test to evaluate bonding performance of dental adhesives. The traditional approach for developing dental adhesives involves repetitive laboratory measurements, which consumes enormous time and resources. Machine learning (ML) is a promising tool for accelerating this process. This study aimed to develop ML models to predict the µTBS of dental adhesives using their chemical features and to identify important contributing factors for µTBS. Specifically, the chemical composition and µTBS information of 81 dental adhesives were collected from the manufacturers and the literature. The average µTBS value of each adhesive was labeled as either 0 (if <36 MPa) or 1 (if ≥36 MPa) to denote the low and high µTBS classes. The initial 9-feature data set comprised pH, HEMA, BisGMA, UDMA, MDP, PENTA, filler, fluoride, and organic solvent (OS) as input features. Nine ML algorithms, including logistic regression, k-nearest neighbor, support vector machine, decision trees and tree-based ensembles, and multilayer perceptron, were implemented for model development. Feature importance analysis identified MDP, pH, OS, and HEMA as the top 4 contributing features, which were used to construct a 4-feature data set. Grid search with stratified 10-fold cross-validation (CV) was employed for hyperparameter tunning and model performance evaluation using 2 metrics, the area under the receiver operating characteristic curve (AUC) and accuracy. The 4-feature data set generated slightly better performance than the 9-feature data set, with the highest AUC score of 0.90 and accuracy of 0.81 based on stratified CV. In conclusion, ML is an effective tool for predicting dental adhesives with low and high µTBS values and for identifying important chemical features contributing to the µTBS. The ML-based data-driven approach has great potential to accelerate the discovery of new dental adhesives and other dental materials.