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By the way, have you met the nan problem?
complex_names where Nan encountered
I suspect this results from the data process part, because a lot of warnings has been reported like "rdkit coords could not be generated without using random coords. using random coords now". I do not know how to solve it.
change to dgl.copy_e() https://docs.dgl.ai/en/0.8.x/generated/dgl.function.copy_edge.html#
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