Table 3 Experimental results in the unknown drug data sets from Davis

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