Add example for tox21 GCN using toch_geometric

deepchem / torchchem

An experimental repo for experimenting with PyTorch models

MIT License

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Add example for tox21 GCN using toch_geometric #15

Closed miaecle closed 4 years ago

miaecle commented 4 years ago

This PR adds:

Data loading functions that port csv/sdf to torch_geometric datasets
Simple Graph Conv model based on torch_geometric
An example of tox21 classification model using torch_geometric

rbharath commented 4 years ago

@miaecle This is really cool! I'll review and merge in soon

I think one open question for us here is how we can get torch geometric running on Travis CI for our test suite. We can figure that out after this PR though