. 2022 Nov 17;14(1):203–213. doi: 10.1039/d2sc04676h

Performance metrics for the first-generation ML models. MAE is reported in eV for all models. The best R² and MAE for each property are in bold. The values are averaged over five-fold cross-validation models. The input features for these models are the molecular descriptors and ECFP2.

Property	RR		SVM		KRR
Property	R ²	MAE	R ²	MAE	R ²	MAE
HOMO	0.53 ± 0.015	0.345 ± 0.005	0.58 ± 0.007	0.317 ± 0.003	0.54 ± 0.011	0.337 ± 0.003
LUMO	0.60 ± 0.012	0.340 ± 0.006	0.73 ± 0.011	0.277 ± 0.005	0.67 ± 0.012	0.306 ± 0.002
H–L	0.42 ± 0.006	0.580 ± 0.005	0.44 ± 0.012	0.604 ± 0.006	0.45 ± 0.004	0.561 ± 0.004
VIE	0.76 ± 0.006	0.231 ± 0.004	0.81 ± 0.007	0.204 ± 0.002	0.74 ± 0.008	0.241 ± 0.004
AIE	0.77 ± 0.010	0.222 ± 0.002	0.82 ± 0.004	0.193 ± 0.002	0.77 ± 0.008	0.222 ± 0.004
CR1	0.29 ± 0.015	0.058 ± 0.001	0.32 ± 0.008	0.059 ± 0.001	0.33 ± 0.009	0.057 ± 0.001
CR2	0.34 ± 0.008	0.059 ± 0.001	0.36 ± 0.010	0.061 ± 0.001	0.38 ± 0.009	0.056 ± 0.001
HR	0.35 ± 0.012	0.112 ± 0.001	0.37 ± 0.011	0.114 ± 0.001	0.33 ± 0.016	0.113 ± 0.001
VEA	0.82 ± 0.004	0.218 ± 0.004	0.88 ± 0.004	0.172 ± 0.002	0.79 ± 0.006	0.231 ± 0.004
AEA	0.82 ± 0.005	0.210 ± 0.001	0.85 ± 0.005	0.182 ± 0.002	0.81 ± 0.004	0.219 ± 0.002
AR1	0.36 ± 0.009	0.057 ± 0.001	0.44 ± 0.013	0.053 ± 0.001	0.37 ± 0.013	0.057 ± 0.001
AR2	0.36 ± 0.013	0.052 ± 0.001	0.39 ± 0.010	0.051 ± 0.001	0.34 ± 0.009	0.053 ± 0.000
ER	0.40 ± 0.019	0.104 ± 0.02	0.43 ± 0.011	0.099 ± 0.002	0.38 ± 0.012	0.105 ± 0.002
S0S1	0.60 ± 0.009	0.307 ± 0.006	0.67 ± 0.009	0.275 ± 0.004	0.60 ± 0.004	0.307 ± 0.002
S0T1	0.68 ± 0.008	0.230 ± 0.003	0.76 ± 0.007	0.183 ± 0.003	0.67 ± 0.008	0.235 ± 0.004

Performance metrics for the first-generation ML models. MAE is reported in eV for all models. The best R2 and MAE for each property are in bold. The values are averaged over five-fold cross-validation models. The input features for these models are the molecular descriptors and ECFP2.