I’m trying to implement neural message passing for quantum chemistry (https://arxiv.org/abs/1704.01212) in dgl and I’m following the message passing model example in JTNN but I’m confused about mol_line_graph update method at https://github.com/dmlc/dgl/blob/master/examples/pytorch/jtnn/jtnn/mpn.py#L170. I’m wondering why do we update the line graph in the
for loop with
depth and do
update_all for mol_graph just once.
Thanks in advance!