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I am facing the following error. Please suggest solution to tackle the problem.
"train_and_plot_cv_models.py: error: unrecognized arguments: --arr_vtf arr"
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`chemprop.nn.MulticlassClassificationFFN` sets `n_tasks = n_tasks * n_classes`. This is a problem because then the default task weights is `task_weights = torch.ones(n_tasks)`. `F.cross_entropy` in `C…
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**Summary !!!**
- **BioModel Name**: Stokes2020 - Antibiotics discovery using deep learning approach.
- **BioModel Tag**: fair AIML, Machine learning model, Ersilia
- **Metadata Comments**:
…
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Hello,
I noticed that your article mentions the collection of datasets with 1143, 1055, and 963 molecules in MED1, NPM1, and HP1α droplets, respectively, and that you provided the data file probe_scr…
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**Notes**
From time to time we get similar issues from different users, so it seems to be helpful to create a Q&A section in the documentation page or somewhere else. Examples of commonly asked questi…
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Hello @hesther, thank you for this nice tool!
I would like to try ML-based charges, but it doesn't work for me:
```
752 if train_args.features_scaling != predict_args.features_scaling:
753 …
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Hello,
I was hoping to run this on the PCQM4Mv2 dataset to log some metrics but ran into this issue upon typing the following command from the README:
### What I tried
```bash
conda env create…
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NOTE: ChemProps should fix this problem.
The spacing and capitalization during curation are important to make terms match.
Use the ontology to ensure things that might be called something different …
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**Describe the bug**
[These lines](https://github.com/chemprop/chemprop/blob/b7d33e72bd44523117cc4672682356434a0865cf/chemprop/cli/predict.py#L257-L259) will not work for a `preds` of shape $n \times…
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**Description:**
Version '2.1.0'
I'm trying to add additional features to a GraphConvModel in addition to SMILES and I'm using UserDefinedFeaturizer along with UserCSVLoader to do so.
Her…