Viscosity Prediction of Lubricants by a General Feed-Forward Neural Network.

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 general 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 simple feature set and is versatile 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 consistently 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 R2 of 0.980 and 0.963, respectively.

journal_name

J Chem Inf Model

authors

Loh GC,Lee HC,Tee XY,Chow PS,Zheng JW

doi

10.1021/acs.jcim.9b01068

subject

Has Abstract

pub_date

2020-03-23 00:00:00

pages

1224-1234

issue

3

eissn

1549-9596

issn

1549-960X

journal_volume

60

pub_type

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