Development of novel computational models based on artificial intelligence technique to predict the viscosity of ionic liquids-water mixtures

Abstract

This paper delves into the practical application of K-Nearest Neighbors (KNN), Kernel Ridge Regression (KRR), and Lasso Regression for the prediction of viscosity of ionic liquids in a dataset characterized by categorical variables (Cation, Anion) and numeric variables (T(K), xIL(mol%)). Indeed, mole percentage of ionic liquids and temperature were considered as inputs for the models. The models' effectiveness is rigorously assessed, with K-Nearest Neighbors notably exhibiting exceptional predictive performance. To enhance model accuracy, Tabu Search is employed as an optimization tool for hyperparameter tuning. Numeric results showcase KNN's superiority, supported by a remarkable R2 test score of 0.91628 and the lowest RMSE among the models. Tabu Search optimization further refines model performance, emphasizing the critical role of hyperparameter tuning in achieving robust regression models in predicting the viscosity of ionic liquid-water mixtures. This study contributes valuable insights into the optimization process, demonstrating tangible improvements in predictive accuracy for viscosity predictions in similar contexts.