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braceal
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molecules
Machine learning for molecular dynamics.
MIT License
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Feature/multi task
#88
Closed
braceal
closed
3 years ago
braceal
commented
3 years ago
Updates
Added basic multi-task trainer for linear AutoEncoder with RMSD prediction network.
Using uncertainty weighted loss functions from
https://arxiv.org/pdf/1705.07115.pdf
Refactored pydantic config to have base class taking care of wandb config
Added wandb setup utility function
dict_to_device helper function to move dictionary of torch.Tensor's to device.
Small updates to ContactMapDataset: optional values interface update, optional requires_grad for scalars.
Updates
https://arxiv.org/pdf/1705.07115.pdf