Table 3. Ablation Evaluation of the Other MolHGT Components^a.

data set	MolHGT	MolHGT-MR	MolHGT-EF	MolHGT + GRU
ESOL	0.514	0.532	0.569	0.533
FreeSolv	0.928	0.95	0.965	0.946
Lipo	0.532	0.549	0.533	0.522
HIV	0.779	0.789	0.787	0.778
BACE	0.859	0.854	0.806	0.858
BBBP	0.738	0.741	0.703	0.74
Tox21	0.862	0.863	0.866	0.865
ToxCast	0.747	0.748	0.744	0.748
SIDER	0.672	0.668	0.669	0.666
ClinTox	0.901	0.91	0.898	0.909

^aThe column “MolHGT” gave the results of the proposed model MolHGT on all the 10 data sets. The column “MolHGT-MR” gave the results of the MolHGT model without the metarelations. The column “MolHGT-EF” gave the data of the MolHGT model without the external features. Also, the column “MolHGT + GRU” gave the data of the MolHGT model with the original version of a gated recurrent unit (GRU) as the update function. The performance metrics RMSE and AUC were used for the first three regression data sets and the other seven classification data sets, respectively.