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braceal / molecules

Machine learning for molecular dynamics.

MIT License

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Develop #87

Open braceal opened 3 years ago

braceal commented 3 years ago

Before merge TODOs

[x] Update PointCloudDataset and PointCloudInMemoryDataset to return a dictionary as done in ContactMapDataset.
[x] aae.py training script to work with new SaveEmbeddingsCallback interface.
[x] Update example_aae.py to work with new SaveEmbeddingsCallback and PointCloud Datasets.
[ ] Update DDMD code and test changes. This will test the MPI portions of SaveEmbeddingsCallback.
[ ] Bump version -> 0.4.0

*Multi-task learning

[x] enable scalar_requires_grad for PointCloudDataset and PointCloudInMemoryDataset.