Table 2

Mean Absolute Percentage Error (MAPE) and Standard deviation of the Absolute Percentage Error (StdAPE) in predicting descriptor values using various machine learning algorithms on the test set. The best performance for each descriptor is highlighted in bold.

Pmin1 (%) Pmin2 (%) pmin (%) pmax (%) Slope (%)
Baseline 5.75 ± 0.01 4.75 ± 0.01 4.24 ± 0.01 1.56 ± 0.01 1.38 ± 0.01
LassoLars 0.57 ± 0.02 0.41 ± 0.03 0.76 ± 0.03 0.48 ± 0.02 0.8 ± 0.05
Linear regression 0.72 ± 0.06 0.67 ± 0.07 1.09 ± 0.07 0.66 ± 0.05 1.04 ± 0.07
SVR (linear) 0.71 ± 0.07 0.65 ± 0.05 1.1 ± 0.08 0.67 ± 0.05 1.06 ± 0.07
Ridge regression 0.72 ± 0.06 0.67 ± 0.07 1.08 ± 0.07 0.66 ± 0.05 1.04 ± 0.07
SVR (nonlinear) 1.21 ± 0.08 1.17 ± 0.06 1.43 ± 0.07 0.7 ± 0.04 0.98 ± 0.04
Nearest neighbours 4.62 ± 0.15
3.71 ± 0.12
3.49 ± 0.12
1.29 ± 0.04
1.13 ± 0.04
f0min (%)
f0max (%)
P f 0 min $ {P}_{{f}_{0\mathrm{min}}}$
f0 fold (%)
f0H (%)
Baseline 0.26 ± 0.001 0.27 ± 0.001 3.81 ± 0.01 0.26 ± 0.001 0.25 ± 0.001
LassoLars 0.04 ± 0.002 0.04 ± 0.003 0.59 ± 0.03 0.03 ± 0.002 0.04 ± 0.002
Linear regression 0.05 ± 0.003 0.05 ± 0.004 0.85 ± 0.06 0.05 ± 0.003 0.06 ± 0.01
SVR (linear) 0.05 ± 0.005 0.06 ± 0.005 0.86 ± 0.06 0.05 ± 0.004 0.06 ± 0.01
Ridge regression 0.05 ± 0.003 0.05 ± 0.004 0.84 ± 0.06 0.05 ± 0.003 0.06 ± 0.01
SVR (nonlinear) 0.05 ± 0.003 0.06 ± 0.004 1.1 ± 0.06 0.05 ± 0.003 0.07 ± 0.01
Nearest neighbours 0.2 ± 0.01 0.2 ± 0.01 3.12 ± 0.1 0.2 ± 0.01 0.19 ± 0.01

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