Table 3 Comparison of the regression methods for nested cross-validation (ΔH°) 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 | 0.49 ± 0.07 | 0.48 ± 0.02 | 0.48 ± 0.02 |
PLSR | 0.5 ± 0.08 | 0.47 ± 0.02 | 0.47 ± 0.02 |
SVMR/FFS | 0.73 ± 0.08 | 0.43 ± 0.02 | 0.4 ± 0.08 |