. Author manuscript; available in PMC: 2023 Jan 31.

Published in final edited form as: Chem Res Toxicol. 2020 Dec 21;34(2):495–506. doi: 10.1021/acs.chemrestox.0c00322

Table 8:

The performance comparison between w/o Property Augmentation (DILI) and w/ Property Augmentation (Tox-DILI) using leave-one-out cross-validation. Higher score within each pair-wise comparison is marked as bold.

	MPNN (DILI)	MPNN (Tox-DILI)	DMPNN (DILI)	DMPNN (Tox-DILI)	MV-GNN^cross(DILI)	MV-GNN^cross(Tox-DILI)
Accuracy	0.706_±0.057	0.736 _±0.074	0.715_±0.059	0.748 _±0.064	0.728_±0.047	0.787 _±0.070
Sensitivity	0.590_±0.141	0.625 _±0.104	0.617_±0.140	0.632 _±0.099	0.651_±0.121	0.721 _±0.106
Specificity	0.798_±0.115	0.820 _±0.117	0.803_±0.107	0.817 _±0.079	0.791_±0.087	0.837 _±0.062
F1-score	0.614_±0.078	0.655 _±0.090	0.631_±0.086	0.657 _±0.095	0.655_±0.076	0.731 _±0.076
MCC	0.406_±0.114	0.456 _±0.148	0.432_±0.113	0.454 _±0.135	0.448_±0.099	0.558 _±0.131
ROC-AUC	0.789_±0.072	0.813 _±0.070	0.792_±0.051	0.806 _±0.067	0.797_±0.039	0.840 _±0.064