Viscosity Prediction of Lubricants by a General Feed-Forward Neural Network.
Journal:
Journal of chemical information and modeling
Published Date:
Mar 23, 2020
Abstract
Modern industrial lubricants are often blended with an assortment of chemical additives to improve the performance of the base stock. Machine learning-based predictive models allow fast and veracious derivation of material properties and facilitate novel and innovative material designs. In this study, we outline the design and training process of a feed-forward artificial neural network that accurately predicts the dynamic viscosity of oil-based lubricant formulations. The network hyperparameters are systematically optimized by Bayesian optimization, and strongly correlated/collinear features are trimmed from the model. By harnessing domain knowledge in the selection of features, the quantitative structure-property relationship model is built with a relatively feature set and is in predicting the dynamic viscosity of lubricant oils with and without enhancement by viscosity modifiers (VMs). Moreover, partial dependency, local-interpretable model-agnostic explanations, and Shapley values show that the eccentricity index, Crippen MR, and Petitjean number are important predictors of viscosity. All in all, the neural model is reasonably accurate in predicting the dynamic viscosity of lubricant solvents and VM-enhanced lubricants with an of and , respectively.