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hwwang55 / MolR

Chemical-Reaction-Aware Molecule Representation Learning
MIT License
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some dimension question #1

Closed Zwewang closed 2 years ago

Zwewang commented 2 years ago

Traceback (most recent call last): File "/home/user/py_geo/yread.py", line 62, in loss = calculate_loss(reactant_embeddings, product_embeddings, args) File "/home/user/py_geo/yread.py", line 22, in calculate_loss neg = (1 - mask) dist + mask args.margin RuntimeError: The size of tensor a (1024) must match the size of tensor b (97) at non-singleton dimension 1

This happens when running the code, how to solve it?

hwwang55 commented 2 years ago

Hi there, I'm not sure what part of the code you have modified, since "/home/user/py_geo/yread.py" is not the original file in this repository. It seems that the problem is because of the dimension mismatch, but I have no idea why there is tensor of dimension 97. Could you please print out the size of these tensors (mask, dist, etc)? Thanks!

Zwewang commented 2 years ago

Hi there, I'm not sure what part of the code you have modified, since "/home/user/py_geo/yread.py" is not the original file in this repository. It seems that the problem is because of the dimension mismatch, but I have no idea why there is tensor of dimension 97. Could you please print out the size of these tensors (mask, dist, etc)? Thanks!

Thank you for your reply, this problem appeared on batch, it has been solved, thank you!