Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning

Yuan Tian; Honghua Zhang; Yueyang Qiao; Han Yang; Yanrong Liu; Xiaoyan Ji

doi:10.1016/j.cjche.2025.06.006

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Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning

Review | Updated：2026-03-26

- Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning
- Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning
- 中国化学工程学报（英文版） 2025年84卷第8期页码：227-243
- Affiliations：
  
  1. CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Mesoscience and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences,Beijing,China,100190
  2. Longzihu New Energy Laboratory, Zhengzhou Institute of Emerging Industrial Technology, Henan University,Zhengzhou,China,450000
  3. Energy Engineering, Division of Energy Science, Lule? University of Technology, Lule,Sweden,97187
- Author bio：
- Funds：
  
  This work was supported by the National Key Research and Development Program of China (2022YFB3504702). X. Ji is thankful for the financial support from Horizon-EIC, Pathfinder challenges (101070976);Yanrong Liu also thankful the financial support from the National Natural Science Foundation of China (22278402, 22478389), the Key Research and Development Program of Henan Province (231111241800), State Key Laboratory of Mesoscience and Engineering (MESO-23-A08), and the Frontier Basic Research Projects of Institute of Process Engineering, CAS (QYJC-2023-03).
- DOI：10.1016/j.cjche.2025.06.006
  中图分类号：
- 纸质出版：2025
- Accepted：
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Yuan Tian, Honghua Zhang, Yueyang Qiao, 等. Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning[J]. 中国化学工程学报（英文版）, 2025,84(8):227-243.

Yuan Tian, Honghua Zhang, Yueyang Qiao, Han Yang, Yanrong Liu, Xiaoyan Ji. Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning[J]. Chinese Journal of Chemical Engineering, 2025, 84(8): 227-243.
Yuan Tian, Honghua Zhang, Yueyang Qiao, 等. Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning[J]. 中国化学工程学报（英文版）, 2025,84(8):227-243. DOI： 10.1016/j.cjche.2025.06.006.

Yuan Tian, Honghua Zhang, Yueyang Qiao, Han Yang, Yanrong Liu, Xiaoyan Ji. Intelligent prediction of ionic liquids and deep eutectic solvents by machine learning[J]. Chinese Journal of Chemical Engineering, 2025, 84(8): 227-243. DOI： 10.1016/j.cjche.2025.06.006.

摘要

Abstract

Ionic liquids (ILs) and deep eutectic solvents (DESs) as green solvents have attracted dramatic attention recently due to their highly tunable properties. However

traditional experimental screening methods are inefficient and resource-intensive. The article provides a comprehensive overview of various ML algorithms

including artificial neural network (ANN)

support vector machine (SVM)

random forest (RF)

and gradient boosting trees (GBT)

etc.

which have demonstrated exceptional performance in handling complex and high-dimensional data. Furthermore

the integration of ML with quantum chemical calculations and conductor-like screening model-real solvent (COSMO-RS) has significantly enhanced predictive accuracy

enabling the rapid screening and design of novel solvents. Besides

recent ML applications in the prediction and design of ILs and DESs focused on solubility

melting point

electrical conductivity

and other physicochemical properties become more and more. This paper emphasizes the potential of ML in solvent design

overviewing an efficient approach to accelerate the development of sustainable and high-performance materials

providing guidance for their widespread application in a variety of industrial processes.

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