Recent Advances in the Modeling of Ionic Liquids Using Artificial Neural Networks.

Abstract

This paper reviews the recent and most impactful advancements in the application of artificial neural networks in modeling the properties of ionic liquids. As salts that are liquid at temperatures below 100 °C, ionic liquids possess unique properties beneficial for various industrial applications such as carbon capture, catalytic solvents, and lubricant additives. The study emphasizes the challenges in selecting appropriate ILs due to the vast variability in their properties, which depend significantly on their cation and anion structures. The review discusses the advantages of using ANNs, including feed-forward, cascade-forward, convolutional, recurrent, and graph neural networks, over traditional machine learning algorithms for predicting the thermodynamic and physical properties of ILs. The paper also highlights the importance of data preparation, including data collection, feature engineering, and data cleaning, in developing accurate predictive models. Additionally, the review covers the interpretability of these models using techniques such as SHapley Additive exPlanations to understand feature importance. The authors conclude by discussing future opportunities and the potential of combining ANNs with other computational methods to design new ILs with targeted properties.