Table 6.

Comparisons of performance with state-of-the-art methods on classification datasets, splitting the datasets by scaffold splitting in a ratio of 8:1:1 (higher values are better)

Methods	PCBA	BACE	Tox21	SIDER
MolNet [1]	$0.136\pm 0.004$	/	$0.829\pm 0.006$	$0.648\pm 0.009$
RF on Morgan [19]	/	$0.804\pm 0.035$	$0.582\pm 0.031$	$0.540\pm 0.013$
FFN on Morgan [19]	$0.189\pm 0.005$	$0.843\pm 0.052$	$0.722\pm 0.041$	$0.608\pm 0.035$
FFN on Morgan Counts [19]	$0.195\pm 0.003$	$0.849\pm 0.047$	$0.725\pm 0.052$	$0.595\pm 0.033$
FFN on RDKit [19]	$0.161\pm 0.005$	$0.833\pm 0.046$	$0.788\pm 0.046$	$0.618\pm 0.031$
DMPNN [19]	$0.707\pm 0.002$	$0.759\pm 0.0291$	$0.779\pm 0.037$	$0.602\pm 0.024$
Ours	$0.715\pm 0.004$	$0.774\pm 0.014$	$0.772\pm 0.023$	$0.661\pm 0.046$