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This issue proposes fixes for a few interconnected technical problems with optimization:
- Inadequate convergence, even after very many (~1 million) iterations.
- Reference-dependent inference, incl…
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How do we implement permutation equivariance of input features? (see [this](https://github.com/PrincetonLIPS/AHGP) as an example).
Note that this is not necessarily something we want to implement f…
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Hello,
I am trying to do some tensornet training using the latest version of torchmd-net and a single H100 GPU. However, I encounter the following error:
```
/home/frankhu/torchmd-net/torchmdnet/…
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On the current master I am getting the following error consistently:
Traceback (most recent call last):
File "/workspace/joliGEN/train.py", line 445, in
launch_training(opt)
File "/work…
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Thank you for the great code base already.
For our application we would need to also calculate derivatives with respect to strain.
As I am not that familiar with your code yet I wanted to ask whethe…
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This test will run exactly 4 iterations and then print an error:
```python
def test_really_simple():
n_atoms=10
zs = torch.tensor([1, 6, 7, 8, 9], dtype=torch.long)
z = zs[torch.randi…
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Hello, after reading the paper, I had several questions regarding your approach. Thanks a lot in advance for taking the time to answer them.
Your **embedding layer** is more complex than usual: y…
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```
gspace = gspaces.rot2dOnR2(4)
n_feat = 16
in_type = enn.FieldType(gspace, [gspace.trivial_repr]*3)
out_type = enn.FieldType(gspace, [gspace.regular_repr]*n_feat)
net = enn.R2Conv(in_type, o…
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Hi!
Thanks again for maintaining this valuable resource.
We have three new NeurIPS papers on (provably) robust learning on graphs
and wanted to ask if we could include them.
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In this p…