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hackingmaterials / matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code
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CGCNNFeaturizer Example #61

Closed sgbaird closed 3 years ago

sgbaird commented 3 years ago

I've been struggling a lot with getting CGCNNFeaturizer to work. The google groups doesn't seem to have much discussion on this, nor does the CGCNN repo have much to say about it other than a clarification about python bindings. The matminer documentation is also a bit hard to follow, but I think I've understood the main components. Does someone have (or could someone put together) a basic .ipynb showing how to get features from one of the pretrained models (e.g. 'bulk-moduli)?

sgbaird commented 3 years ago

Seems that it may have been a pytorch version incompatibility. Will probably put in a pull request once I polish the .ipynb up a bit.

ardunn commented 3 years ago

The CGCNN featurizer is incredibly difficult to use. We may add a new module with things better thought out for using graphnet models. Stay tuned on the main repo for progress on that front!