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Shape mismatch for node attribute atom_feature
in GCPN
#117
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atom_feature
to have shape
Hi @KiddoZhu, a soft push on this matter - keep in mind that your tutorials are failing due to this matter |
Hi! This is the same as shape mismatch for edge features in retrosynthesis, since both are generative models and change the structure of the molecules. I just fixed it in 9fac912. |
atom_feature
in GCPN
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Thanks for releasing
torchdrug
0.1.3!I updated to the new version and see improved behavior in many places. However, unfortunately some functionalities that were stable in
0.1.2
are failing now.For example, when performing inference with a trained model,
torchdrug/data/graph.py
fails in L159:The error occurs when doing the tutorial about molecule generation here.
After training the model as described in the tutorial, the inference is functional. However, after loading a saved checkpoint as described in the next step of the tutorial (
solver.load("path_to_dump/graphgeneration/gcpn_zinc250k_1epoch.pkl")
), thesample generation raises with the above error.
Here's the full trace in torchdrug:
The error never occurs in the first but only in the second iteration. I'm not sure what's going wrong but this error consistently occurs in version
0.1.3
and it occurs irrespective of whether the model was trained in0.1.2
or0.1.3
.Could you please advise how to load a trained model for inference in torchdrug 0.1.3?
Thanks
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