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Hi, following up from the previous issue in https://github.com/openmm/openmm-torch/issues/130.
Increasing the number of neighbours worked and I can now run simulations with my trained models. Howev…
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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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### Feature/behavior summary
Refactor `Embeddings` data structure, and their use by `OutputBlock`s to allow the use of intermediate embeddings for modeling. In some models such as MACE, the output of…
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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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- https://arxiv.org/pdf/2106.12423.pdf
- 2021
一般的な生成敵対ネットワークは、その階層的な畳み込みの性質にもかかわらず、合成プロセスが絶対的なピクセル座標に不健全に依存していることを観察しました。
これは、例えば、ディテールが、描かれた物体の表面ではなく、画像座標に接着されているように見えることで現れます。
その原因は、信号処理の不備によ…
e4exp updated
2 years ago
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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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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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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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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…