Table 2.

Model Evaluation on the TDC ADMET Leaderboard^a

TDC		Current Top 1		XGBoost
Task	Metric	Method	Score	Score	Rank
Absorption
Caco2	MAE	RDKit2D + MLP	0.393 ± 0.024	0.288 ± 0.011	1st
HIA	AUROC	AttrMasking	0.978 ± 0.006	0.987 ± 0.002	1st
Pgp	AUROC	AttrMasking	0.929 ± 0.006	0.911 ± 0.002	4th
Bioav	AUROC	RDKit2D + MLP	0.672 ± 0.021	0.700 ± 0.010	1st
Lipo	MAE	ContextPred	0.535 ± 0.012	0.533 ± 0.005	1st
AqSol	MAE	AttentiveFP	0.776 ± 0.008	0.727 ± 0.004	1st
Distribution
BBB	AUROC	ContextPred	0.897 ± 0.004	0.905 ± 0.001	1st
PPBR	MAE	NeuralFP	9.292 ± 0.384	8.251 ± 0.115	1st
VDss	Spearman	RDKit2D + MLP	0.561 ± 0.025	0.612 ± 0.018	1st
Metabolism
CYP2C9 Inhibition	AUPRC	AttentiveFP	0.749 ± 0.004	0.794 ± 0.004	1st
CYP2D6 Inhibition	AUPRC	AttentiveFP	0.646 ± 0.014	0.721 ± 0.003	1st
CYP3A4 Inhibition	AUPRC	AttentiveFP	0.851 ± 0.006	0.877 ± 0.002	1st
CYP2C9 Substrate	AUPRC	Morgan + MLP	0.380 ± 0.015	0.387 ± 0.018	1st
CYP2D6 Substrate	AUPRC	RDKit2D + MLP	0.677 ± 0.047	0.648 ± 0.023	3rd
CYP3A4 Substrate	AUPRC	CNN	0.662 ± 0.031	0.680 ± 0.005	1st
Excretion
Half Life	Spearman	Morgan + MLP	0.329 ± 0.083	0.396 ± 0.027	1st
CL-Hepa	Spearman	ContextPred	0.439 ± 0.026	0.420 ± 0.011	2nd
CL-Micro	Spearman	RDKit2D + MLP	0.586 ± 0.014	0.587 ± 0.006	1st
Toxicity
LD50	MAE	Morgan + MLP	0.649 ± 0.019	0.602 ± 0.006	1st
hERG	AUROC	RDKit2D + MLP	0.841 ± 0.020	0.806 ± 0.005	3rd
Ames	AUROC	AttrMasking	0.842 ± 0.008	0.859 ± 0.002	1st
DILI	AUROC	AttrMasking	0.919 ± 0.008	0.933 ± 0.011	1st

^aOnly models that have been evaluated by most of the tasks are considered.