. 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 10:

The performance comparison between w/o Property Augmentation (DILI) and w/ Property Augmentation (Tox-DILI) using cross-validation with scaffold 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	0.706_±0.010	0.727 _±0.030	0.714_±0.043	0.741 _±0.040	0.735_±0.045	0.765 _±0.047
Sensitivity	0.695_±0.098	0.727 _±0.102	0.693_±0.082	0.801 _±0.073	0.684_±0.094	0.765 _±0.090
Specificity	0.708_±0.066	0.716 _±0.108	0.724 _±0.062	0.669_±0.110	0.765_±0.099	0.774 _±0.046
F1-score	0.653_±0.052	0.717 _±0.049	0.660_±0.070	0.748 _±0.052	0.674_±0.060	0.740 _±0.036
MCC	0.402_±0.027	0.452 _±0.064	0.415_±0.090	0.482 _±0.082	0.458_±0.087	0.534 _±0.089
ROC-AUC	0.758_±0.025	0.796 _±0.052	0.782_±0.040	0.814 _±0.072	0.774_±0.042	0.834 _±0.022