Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String

Figure 6

The correlation between experimental and computed values of parameter HB. Prediction is done using Eq. (1). The quality of the chosen optimal HB(25,2) model is characterized by the fitting criteria: R² = 0.9812, (R_adj)² = 0.9773, LOF = 2.4449, K_xx = 0.4654, RMSE_tr = 1.0344, MAE_tr = 0.8222, F = 253.5683, and N = 130, and fulfils the following internal validation criteria: (Q_loo)² = 0.9670, RMSE_cv = 1.3696, and MAE_cv = 1.0381 [71, 72].