Table 2.

MPD values with MACCS keys and ECFP. For SubMo-GNN, WG-GNN, and Random, means and standard deviations over five trials are shown.

	SUBMO-GNN	WG-GNN	MS-MK	MM-MK	MS-EF	MM-EF	Random
MPD-MK	$0.8423\pm 0.0029$	$0.8536\pm 0.0018$	$0.9102$	0.8592	0.8565	0.7924	$0.7734\pm 0.0129$
MPD-EF	$0.9518\pm 0.0017$	$0.9435\pm 0.0006$	0.9558	0.9427	$0.9733$	0.9520	$0.9247\pm 0.0063$