Table 5.

A list of hyperparameters optimised for each architecture type, and the domains over which they were optimised

Hyperparameter	SELU-MPNN	AMPNN	EMNN
Learn-rate	{${10}^{-6}-{10}^{-4}$}	{${10}^{-6}-{10}^{-4}$}	{${10}^{-6}-{10}^{-4}$}
Message-size	[10,16,25,40]	[10,16,25,40]	NA
Message-passes	[1–10]	[1–10]	[1–8]
Msg-hidden-dim	[50,85,150]	[50,85,150]	[50,85,150]
Gather-width	[30,45,70,100]	[30,45,70,100]	[30,45,70,100]
Gather-emb-hidden-dim	[15,26,45,80]	[15,26,45,80]	[15, 26, 45]
Gather-att-hidden-dim	[15,26,45,80]	[15,26,45,80]	[15, 26, 45]
Out-hidden-dim	[360,450,560]	[360,450,560]	[360,450,560]
Out-dropout-p	{0.0–0.1}	{0.0–0.1}	{0.0–0.1}
Out-layer-shrinkage	{0.2–0.6}	{0.2–0.6}	{0.2–0.6}
Att-hidden-dim	NA	[50,85,150]	[50,85,150]
Edge-emb-hidden-dim	NA	NA	[60,105,180]
Edge-embedding-size	NA	NA	[30,50,80]

Square brackets indicate discrete domains

NA not applicable