Table 4 Comparison of the regression methods for nested cross-validation (TΔS°) with respect to q2. Shown are the maximal q2 in the inner loop (q2(max)-inner loop), the maximal q2 in the outer loop (q2(max)-outer loop) and the q2 of the outer loop predicted by the model with the maximal q2 in the inner loop (q2(inner loop-max)-outer loop).
From: On the ease of predicting the thermodynamic properties of beta-cyclodextrin inclusion complexes
Regression method | q 2 (max)-inner loop | q 2 (max)-outerloop | q 2 (inner loop-max)-outer loop |
|---|---|---|---|
PCR | 0.33 ± 0.09 | 0.3 ± 0.05 | 0.3 ± 0.03 |
PLSR | 0.32 ± 0.1 | 0.29 ± 0.04 | 0.29 ± 0.04 |
SVMR/FFS | 0.64 ± 0.08 | 0.26 ± 0.04 | 0.21 ± -0.09 |