Prediction of the Aqueous Solubility of Compounds Based on Light Gradient Boosting Machines with Molecular Fingerprints and the Cuckoo Search Algorithm

of the CS-LightGBM model were, respectively, 0.7785, 0.5117, and 0.8575. In addition, this model has good scalability and can be used to solve solubility prediction problems in other fields such as solvent selection and drug screening.