. 2023 Feb 26;15:29. doi: 10.1186/s13321-023-00698-9

Table 4.

The performance comparison for classification and regression tasks

Classification (the higher the better)^a
	Johnson et al	Tox21	Clintox	ToxCast	HIV
RF	0.252 $\pm$ 0.014	0.818 $\pm$ 0.005	0.721 $\pm$ 0.088	_^b	0.798 $\pm$ 0.040
FFN	0.258 $\pm$ 0.015	0.837 $\pm$ 0.010	0.837 $\pm$ 0.062	0.738 $\pm$ 0.009	0.803 $\pm$ 0.045
MPNN	0.258 $\pm$ 0.013	0.859 $\pm$ 0.011	0.873 $\pm$ 0.051	0.752 $\pm$ 0.010	0.788 $\pm$ 0.050
D-MPNN	0.281 $\pm$ 0.028	0.855 $\pm$ 0.015	0.895 $\pm$ 0.037	0.749 $\pm$ 0.013	0.788 $\pm$ 0.039
Deeper GCN	0.272 $\pm$ 0.022	0.853 $\pm$ 0.013	0.870 $\pm$ 0.042	0.751 $\pm$ 0.010	0.789 $\pm$ 0.031
GEM	0.280 $\pm$ 0.018	0.864 $\pm$ 0.010	0.825 $\pm$ 0.091	0.757 $\pm$ 0.013	0.769 $\pm$ 0.038
ABT-MPNN	0.295 $\pm$ 0.021	0.857 $\pm$ 0.010	0.904 $\pm$ 0.034	0.760 $\pm$ 0.013	0.809 $\pm$ 0.036

Regression (the lower the better)^a
	Johnson et al	ESOL	Lipophilicity	Freesolv	QM8
RF	1.315 $\pm$ 0.021	1.230 $\pm$ 0.066	0.846 $\pm$ 0.039	2.467 $\pm$ 0.570	0.014 $\pm$ 0.000
FFN	1.321 $\pm$ 0.016	0.614 $\pm$ 0.109	0.674 $\pm$ 0.043	1.275 $\pm$ 0.352	0.016 $\pm$ 0.000
MPNN	1.309 $\pm$ 0.017	0.575 $\pm$ 0.086	0.585 $\pm$ 0.044	1.042 $\pm$ 0.220	0.010 $\pm$ 0.000
D-MPNN	1.307 $\pm$ 0.024	0.594 $\pm$ 0.066	0.558 $\pm$ 0.044	0.915 $\pm$ 0.142	0.010 $\pm$ 0.000
Deeper GCN	1.325 $\pm$ 0.015	0.601 $\pm$ 0.056	0.580 $\pm$ 0.035	0.970 $\pm$ 0.368	0.012 $\pm$ 0.000
GEM	1.315 $\pm$ 0.021	0.632 $\pm$ 0.062	0.599 $\pm$ 0.035	0.962 $\pm$ 0.257	0.010 $\pm$ 0.000
ABT-MPNN	1.305 $\pm$ 0.017	0.566 $\pm$ 0.075	0.554 $\pm$ 0.041	0.902 $\pm$ 0.157	0.009 $\pm$ 0.000

^aThe evaluation metrics are represented as averaged values ± standard deviation from fivefold CV. The best performance values are highlighted in bold

^bThe results of RF on ToxCast are not presented because of the substantial computational cost