Clintox dataset example #271
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added 2 commits
July 26, 2024 14:07
Several molecules seem to have invalid an SMILES string. Added a try..catch to ignore those molecules.
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I formatted using |
allaffa
reviewed
Jul 26, 2024
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| }, | ||
| "Variables_of_interest": { | ||
| "input_node_features": [ |
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Running the code in debug mode, may you check what is the shape of the tensor data.x? For this problem, data.x should have only one column.
If this is the case, then we should use
"input_node_features": [
0
],
allaffa
reviewed
Jul 26, 2024
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| "type": [ | ||
| "graph" |
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I think it is correct to use only one head to make graph-level predictions.
However, it seems like the predictions require performing a binary classification problem.
Currently, HydraGNN is set up to perform only regression model.
To adapt the code for classification, changes are minor, but need to be made. Namely:
- use sigmoid as activation function at the last layer
- use binary cross entropy as loss function for training, validation, and testing
allaffa
reviewed
Jul 26, 2024
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Closing this PR, as #272 replaces it |
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