Machine learning boosted eutectic solvent design for <scp>CO₂</scp> capture with experimental validation

Abstract Although eutectic solvents (ESs) have garnered significant attention as promising solvents for carbon dioxide (CO 2 ) capture, systematic studies on discovering novel ESs linking machine learning (ML) and experimental validation are scarce. For the reliable prediction of CO 2 ‐in‐ES solubility, ensemble ML modeling based on random forest and extreme gradient boosting with inputs of COSMO‐RS derived molecular descriptors is rigorously performed, for which an extensive experimental CO 2 ‐in‐ES solubility database of 2438 data points in 162 ESs involving 106 ES systems are collected. With the best‐performing model obtained, the CO 2 solubilities of 4735 novel combinations of ES components are first predicted for estimating their potential in CO 2 capture. The top‐ranked candidate combinations are subsequently evaluated by examining the environmental health and safety properties of individual components and assessing the potential operating window based on solid–liquid equilibrium (SLE) prediction. Three most promising ES systems are finally retained, which are thoroughly studied by SLE and CO 2 absorption experiments.