Communications Chemistry

Table 3 Performance evaluation on classification datasets from TDC

From: MolGraph-xLSTM as a graph-based dual-level xLSTM framework for enhanced molecular representation and interpretability

	HIA		Pgp		Bioavailability		CYP2D6-I		CYP3A4-I		CYP2C9-I		hERG		AMES		DILI
	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC	AUROC	AUPRC
FPGNN	0.958 ± 0.012	0.985 ± 0.006	0.930 ± 0.007	0.936 ± 0.008	0.666 ± 0.035	0.875 ± 0.012	0.863 ± 0.005	0.641 ± 0.020	0.869 ± 0.004	0.840 ± 0.007	0.867 ± 0.002	0.720 ± 0.005	0.846 ± 0.029	0.929 ± 0.021	0.836 ± 0.006	0.878 ± 0.009	0.899 ± 0.017	0.896 ± 0.025
DeeperGCN	0.965 ± 0.017	0.990 ± 0.005	0.884 ± 0.009	0.900 ± 0.011	0.579 ± 0.113	0.811 ± 0.070	0.850 ± 0.005	0.613 ± 0.009	0.883 ± 0.004	0.852 ± 0.005	0.871 ± 0.002	0.741 ± 0.010	0.734 ± 0.050	0.869 ± 0.037	0.818 ± 0.010	0.861 ± 0.010	0.864 ± 0.026	0.865 ± 0.018
DMPNN	0.976 ± 0.004	0.993 ± 0.001	0.889 ± 0.005	0.904 ± 0.008	0.617 ± 0.050	0.849 ± 0.022	0.872 ± 0.004	0.644 ± 0.010	0.887 ± 0.003	0.858 ± 0.004	0.878 ± 0.004	0.750 ± 0.006	0.741 ± 0.024	0.857 ± 0.025	0.838 ± 0.012	0.875 ± 0.013	0.883 ± 0.021	0.872 ± 0.032
HiGNN	0.974 ± 0.007	0.991 ± 0.003	0.882 ± 0.022	0.885 ± 0.022	0.620 ± 0.070	0.850 ± 0.042	0.867 ± 0.007	0.633 ± 0.013	0.886 ± 0.006	0.853 ± 0.009	0.878 ± 0.009	0.741 ± 0.020	0.807 ± 0.027	0.918 ± 0.010	0.822 ± 0.014	0.856 ± 0.018	0.892 ± 0.011	0.870 ± 0.028
TransFoxMol	0.951 ± 0.036	0.983 ± 0.016	0.875 ± 0.011	0.890 ± 0.013	0.619 ± 0.019	0.840 ± 0.023	0.859 ± 0.004	0.603 ± 0.014	0.854 ± 0.009	0.827 ± 0.011	0.867 ± 0.004	0.721 ± 0.013	0.799 ± 0.017	0.907 ± 0.010	0.816 ± 0.011	0.860 ± 0.009	0.896 ± 0.024	0.896 ± 0.013
BiLSTM	0.893 ± 0.021	0.957 ± 0.012	0.890 ± 0.033	0.881 ± 0.035	0.605 ± 0.059	0.824 ± 0.021	0.834 ± 0.005	0.592 ± 0.012	0.829 ± 0.008	0.779 ± 0.014	0.852 ± 0.004	0.698 ± 0.009	0.843 ± 0.022	0.933 ± 0.014	0.747 ± 0.015	0.790 ± 0.015	0.826 ± 0.030	0.829 ± 0.020
AutoML	0.880 ± 0.012	0.933 ± 0.006	0.821 ± 0.007	0.769 ± 0.011	0.509 ± 0.026	0.761 ± 0.010	0.762 ± 0.011	0.444 ± 0.015	0.773 ± 0.004	0.652 ± 0.007	0.776 ± 0.010	0.558 ± 0.002	0.682 ± 0.021	0.814 ± 0.010	0.756 ± 0.008	0.760 ± 0.007	0.766 ± 0.017	0.710 ± 0.019
MolGraph-xLSTM (Ours)	0.977 ± 0.010	0.992 ± 0.003	0.908 ± 0.011	0.919 ± 0.009	0.684 ± 0.118	0.872 ± 0.057	0.872 ± 0.002	0.659 ± 0.007	0.890 ± 0.005	0.863 ± 0.007	0.881 ± 0.006	0.757 ± 0.006	0.846 ± 0.017	0.933 ± 0.006	0.832 ± 0.011	0.870 ± 0.010	0.904 ± 0.006	0.888 ± 0.006

Best results are shown in bold.

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