. 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 6:

The performance comparison between w/o Property Augmentation (DILI) and w/ Property Augmentation (Tox-DILI) using cross-validation with random splitting. 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	0.738_±0.094	0.788 _±0.044	0.750_±0.098	0.785 _±0.024	0.788_±0.077	0.814 _±0.047
Sensitivity	0.727_±0.133	0.761 _±0.072	0.728_±0.135	0.748 _±0.091	0.762_±0.105	0.768 _±0.100
Specificity	0.752_±0.129	0.807 _±0.070	0.764_±0.172	0.812 _±0.045	0.809_±0.092	0.849 _±0.097
F1-score	0.666_±0.124	0.728 _±0.045	0.764 _±0.172	0.718_±0.045	0.721_±0.105	0.753 _±0.063
MCC	0.473_±0.202	0.562 _±0.082	0.499_±0.179	0.553 _±0.060	0.562_±0.178	0.621 _±0.114