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

Figure 4

The correlation between experimental and computed values of parameter p prediction is done using Eq. (1). The quality of the chosen optimal p(25, 3) model is characterized by fitting criteria: R² = 0.9425, (R_adj)² = 0.9325, LOF = 4.4911, K_xx = 0.3758, RMSE_tr = 1.4998, MAE_tr = 1.1902, F = 94.8671, and N = 130, and fulfils the following internal validation criteria: (Q_loo)² = 0.9100, RMSE_cv = 1.8765, and MAE_cv = 1.4655 [71, 72].