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Error when running the molecule generation tutorial

See original GitHub issue

When following the molecule generation tutorial in, I got the following error when running the following code to generate with the pretrained GCPNresults = task.generate(num_sample=32, max_resample=5). Here is the error message: ***/torchdrug/data/", line 1171, in _check_attribute raise ValueError("Expect node attribute %sto have shape (%d, *), but found %s" % ValueError: Expect node attributeatom_feature to have shape (64, *), but found torch.Size([32, 18]) Could you kindly check and provide any help?

Issue Analytics

  • State:open
  • Created a year ago
  • Comments:6 (2 by maintainers)

github_iconTop GitHub Comments

liusulincommented, Jul 2, 2022

I’m experiencing the same issue. I also tried to downgrade to Torch 1.9.0 but the issue is still occurring. Any suggestion on how to fix it? Thank you!

I was able to run it by downgrading TorchDrug to v0.1.2, but I didn’t have enough time to find out what is the exact issue for v0.1.3. Hope this is helpful!

jannisborncommented, Aug 15, 2022

I believe that this issue should be fixed on current master

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