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Hi, I am trying to predict molecular electron density using the e3nn model: this model is implemented in PyTorch, but I need to convert this model into Jax.
When I transpile the torch model to Jax,…
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Hello, I am a graduate student in electrical engineering from the State University of São Paulo, Brazil - SP and we are using the molecular framework as the basis for our project.
We would like to …
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You can add additional atom properties, by specifying a list of desired properties while initializing the `ConvMolFeaturizer`.
So this would be something like:
`featurizer = ConvMolFeaturizer(ato…
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Hi,
I was trying the script in dgl-lifesci/examples/property_prediction/moleculenet for molecular property prediction. I got the following error when running command `python classification.py -d Cl…
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@ianwdunlop and @danidi raises:
> it seems the one to many mappings in the drugbank target linkset do actually have an impact:
> http://support.openphacts.org/discussions/topics/4000322556/page/la…
stain updated
9 years ago
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Hi, It seems that a file is missing utils.smile_to_graph
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The ontology loaded into Blazegraph should materialize rdfs:subClassOf links for each class in the ontology.
If we have:
```
:A rdfs:subClassOf :B .
:B rdfs:subClassOf :C .
:C rdfs:subClassOf …
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we're using ESOL dataset to start with. let's discuss what datasets to use here.
ideally, we would want our dataset to be
- regression tasks for now?
- solely dependent on graph: (therefore I …
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GO annotations provide links between proteins and GO biological processes and functions related to post-translational modifications of histones.
There is a process (https://www.ebi.ac.uk/QuickGO/te…
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Provide trainings with details about the algorithms of the main analysis to help user really understand what is happening .