High-Throughput Screening and Accurate Prediction of Ionic Liquid Viscosities Using Interpretable Machine Learning

• Published in: ACS sustainable chemistry & engineering 2024-05, Vol.12 (18), p.7040-7054
• Main Authors: Mohan, Mood, Jetti, Karuna Devi, Guggilam, Sreelekha, Smith, Micholas Dean, Kidder, Michelle K., Smith, Jeremy C.
• Format: Article
• Language: English
• Subjects: CATBoost model; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ionic liquids; machine learning; molecular SMILES; SHAP analysis; sigma profiles; viscosity
• ISSN: 2168-0485; 2168-0485
• DOI: 10.1021/acssuschemeng.4c00631

Ionic liquids (ILs) are a novel group of green solvents with great promise for various industrial applications, including carbon capture and lignocellulosic biomass deconstruction. However, the use of ILs at the industrial scale remains challenging due to their high viscosities at ambient temperatures. To develop ILs with lower viscosities, a systematic study of their quantitative structure–property relationship (QSPR) is desirable. Here, we developed four machine learning (ML) models to predict viscosity at various temperature and pressure ranges, trained over a wide range of ILs consisting of various cationic and anionic families. ML methods including two-factor polynomial regression (two-factor PR), support vector regression (SVR), feed-forward neural networks (FFNN), and categorical boosting (CATBoost) were developed based on features that have proven useful in previous ML studies: COSMO-RS (conductor-like screening model for real solvents)-derived surface screening charge densities (sigma profiles). FFNN and CATBoost were the most accurate in predicting IL viscosities with lower average absolute relative deviation and higher R 2 values on the test set. Tanimoto similarity scores were calculated to characterize the chemical space and structural similarity of the investigated ions. Furthermore, SHapley Additive exPlanation (SHAP) analysis was employed to interpret the ML results. Temperature, the polar area of ILs, and the nonpolar regions of ions are key features that influence the viscosity predictions. The IL viscosity prediction here is the most accurate reported to date.