Table 1.

Detailed Training Setup of PBGNN

hyperparameter	value
optimizer	Adam
learning rate $\gamma$	0.0005
batch size $b$	4
cutoff threshold $K$	15 (PBSA), 30 (PBSMALL)
maximum training iterations $T$	32,000
loss function	${ℒ}_{\mathrm{C}\mathrm{M}\mathrm{S}\mathrm{E}}$
atom feature hidden dimension $C_{\mathrm{h}}$	128
number of radial basis functions $N_{\mathrm{k}}$	128
frequencies used in the embedding $\theta$	10,000
message passing iteration number $T_{\mathrm{m}\mathrm{s}\mathrm{g}}$	5