Machine learning-based structure‒property modeling for ionic liquids design and screening: A state-of-the-art review

Abstract

With the growing emphasis on sustainable development, the demand for environmentally friendly solvents in green chemical processes and carbon dioxide capture is increasing. Ionic liquids (ILs), as promising green solvents, offer significant potential but face considerable challenges, particularly in solvent selection. To overcome the limitations of traditional screening methods, machine learning (ML) techniques have recently been applied, offering a more efficient and data-driven approach. This review provides an overview of key ML methods used in solvent screening and compares them with traditional experimental and theoretical techniques. It examines the role of descriptor selection in structure‒property-based methods, such as quantitative structure-activity relationships (QSAR) and quantitative structure‒property relationships (QSPR), which are critical for predicting IL properties. The review also explores the application of these methods to screen IL properties, including toxicity, viscosity, density, and CO₂ solubility. Additionally, it discusses challenges in selecting appropriate models based on data scale and task complexity, integrating physical information for model interpretability, and achieving multi-objective optimization to balance key properties in ionic liquid (IL) design. Finally, it summarizes the achievements, limitations, and prospects of ML applications in ILs research, offering insights into how these methods can advance the development of sustainable ILs.

Graphical abstract

Keywords

machine learning (ML) / ionic liquid (IL) / structure‒property / molecular descriptors / physical property

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