Computational intelligence modeling of hyoscine drug solubility and solvent density in supercritical processing: gradient boosting, extra trees, and random forest models

Abstract

AbstractThis work presents the results of using tree-based models, including Gradient Boosting, Extra Trees, and Random Forest, to model the solubility of hyoscine drug and solvent density based on pressure and temperature as inputs. The models were trained on a dataset of hyoscine drug with known solubility and density values, optimized with WCA algorithm, and their accuracy was evaluated using R2, MSE, MAPE, and Max Error metrics. The results showed that Gradient Boosting and Extra Trees models had high accuracy, with R2 values above 0.96 and low MAPE and Max Error values for both solubility and density output. The Random Forest model was less accurate than the other two models. These findings demonstrate the effectiveness of tree-based models for predicting the solubility and density of chemical compounds and have potential applications in determination of drug solubility prior to process design by correlation of solubility and density to input parameters including pressure and temperature.