Table 2 Comparison of the regression methods for nested cross-validation (ΔG°). 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 | 0.71 ± 0.03 | 0.7 ± 0.03 | 0.69 ± 0.03 |
PLSR | 0.71 ± 0.03 | 0.7 ± 0.01 | 0.69 ± 0.03 |
SVMR/FFS | 0.87 ± 0.03 | 0.74 ± 0.01 | 0.71 ± 0.03 |