With the goal of exploring the hydration free energy of compounds, we downloaded the Free Solvation Database (FreeSolv) dataset which has already been used as a benchmark set in the past . It consists of 642 compounds in the latest version along with their measured and calculated hydration free energy values. We then trained a CatBoost multiregression gradient-boosted tree model to predict these variables. The features to train the model were the Morgan fingerprint count values [44] combined with MACCS keys . The model performed well with an RMSE value of 1.03 as estimated by a 5-fold nested cross-validation approach (see Supplementary Material, Additional File 1 for details).