Table 3.

Experimental results in the unknown drug data sets from Davis

Model	MSE	$R^2$
DeepDTA	1.0271	0.1454
GraphDTA	0.8872	0.2037
SAGDTA	1.1324	0.1654
MGraphDTA	0.8532	0.2287
Our method (${\lambda }_{\text{atom}}=0$)	1.2764	0.1512
Our method (${\lambda }_{\text{atom}}=0.5$)	0.8467	0.2402
Our method (${\lambda }_{\text{atom}}=1.0$)	0.9041	0.1886
Our method (${\lambda }_{\text{atom}}=2.0$)	0.8603	0.2279