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divelab / DIG

A library for graph deep learning research
https://diveintographs.readthedocs.io/
GNU General Public License v3.0
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How can I get the vectors of the SphereNet representaions (such as the dist_emb, angle_emb, torsion_emb) #202

Closed jonejunzhang closed 1 year ago

limei0307 commented 1 year ago

Hi @jonejunzhang, the variable emb in this line should include the dist_emb, angle_emb, and torsion_emb of the input batch. This is because the forward function here can return these representations.

jonejunzhang commented 1 year ago

@limei0307 Your soonest response will be highly appreciated.

limei0307 commented 1 year ago

Hi @jonejunzhang, could you please provide more details about your question? I want to make sure that I fully understand your concern. Based on my current understanding, I believe I have already provided an answer in my previous reply.

To clarify, the variable emb in this line should include the dist_emb, angle_emb, and torsion_emb of the input batch. You can print out the save the variable emb, and this should include the vectors you need.

In addition, the trained SphereNet models on QM9 and MD17 are provided here. You can load the trained models to get the vectors and make predictions.

jonejunzhang commented 1 year ago

OK, many thanks for your help.