Table 7. Hyperparameters for Neural Networks (equations 7–9).

network	hyperparameter name	symbol	possible values
PotentialNet	gather widths (bond and spatial)	fbond, fspatial	[64, 128]
PotentialNet	number of bond convolution layers	bondK	[1, 2]
PotentialNet	number of spatial convolution layers	spatialK	[1, 2, 3]
PotentialNet	gather width	fgather	[64, 128]
PotentialNet	number of graph convolution layers	K	[1, 2, 3]
both	fully connected widths	nrows of W(FCi)	[[128, 32, 1], [128, 1], [64, 32, 1], [64, 1]]
both	learning rate		[1e–3, 2e–4]
both	weight decay		[0., 1e–7, 1e–5, 1e–3]
both	dropout		[0., 0.25, 0.4, 0.5]