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I am trying to craft a simple script to create and simulate a small molecule with espaloma via `openmmforcefields`.
There's probably a much simpler way to do this with just espaloma, and I'd love …
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**got the words following,help!!!.**
> $ dglke_train --model_name TransE --data_path /work/home/zqy_hzau/lys/dgl_tool/test02/raw_KG_data/up001 --dataset up001 --format raw_udd_hrt --data_files train.…
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Hello, how to prepare dataset, need your help! Thanks so much!
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### 🐛 Describe the bug
I am trying to compile a model where part of the computed tensors are discarded. Eager mode runs successfully while the compiled model crashes.
Removing the accuracy calcu…
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## 🐛 Bug
I installed the dgl package recently on my Windows laptop. I was not able to import the dgl.graphbolt module.
## To Reproduce
import dgl
empty_graph = dgl.graph (([],[]))
print(emp…
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### Proposal
Since gaining service discovery support promtool is getting close to the size of the prometheus binary:
```
-rwxr-xr-x 1 dgl users 122M Feb 12 17:04 prometheus
-rwxr-xr-x 1 dgl us…
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## 🐛 Bug
Any Graph Model depending on dgl does not work with my Apple Silicon without "hacking" in the dev version of deepchem
## To Reproduce
```
import deepchem as dc
import tempfile
i…
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I wonder if you can add the GINEConv based on one of those sources ?
- https://docs.dgl.ai/generated/dgl.nn.pytorch.conv.GINEConv.html
- https://pytorch-geometric.readthedocs.io/en/latest/_modules/t…
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Trying to use the pre-trained espaloma-0.3.0 on my supercell, and came across this vague error that I can't seem to get the origin of?
```
/home/hy2120/miniconda/envs/openff/lib/python3.10/site-pa…
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## Expected Behavior
RoseTTAFold.ipynb should install the dependencies and predict the protein structure
## Current Behavior
RoseTTAFold.ipynb crashes at "Install and import libraries" step in goog…