Table 4.

MPD values in the out-of-domain setting. 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
ESOL-MPD-MK	$0.8736\pm 0.0074$	$0.8153\pm 0.0087$	$0.9293$	0.8854	0.9149	0.8617	$0.8321\pm 0.0061$
ESOL-MPD-EF	$0.9590\pm 0.0032$	$0.9222\pm 0.0041$	0.9690	0.9455	$0.9791$	0.9590	$0.9204\pm 0.0036$
FreeSolv-MPD-MK	$0.8853\pm 0.0033$	$0.8541\pm 0.0034$	$0.9305$	0.8982	0.9162	0.8991	$0.8442\pm 0.0066$
FreeSolv-MPD-EF	$0.9570\pm 0.0030$	$0.9357\pm 0.0028$	0.9693	0.9494	$0.9775$	0.9627	$0.9226\pm 0.0056$
Lipop-MPD-MK	$0.7188\pm 0.0097$	$0.5860\pm 0.0127$	$0.8038$	0.7519	0.7310	0.6764	$0.5949\pm 0.0144$
Lipop-MPD-EF	$0.9056\pm 0.0038$	$0.8600\pm 0.0054$	0.8843	0.8686	$0.9362$	0.9119	$0.8401\pm 0.0048$