Split NNPs in inference and training models

choderalab / modelforge

Infrastructure to implement and train NNPs

https://modelforge.readthedocs.io/en/latest/

MIT License

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Split NNPs in inference and training models #88

Closed wiederm closed 6 months ago

wiederm commented 6 months ago

Description

This PR will set up the infrastructure to use models trained on the ANI-2x dataset. To do so, we need to provide a lean way to load model parameters from a remote location (which will change in the future, for now github lfs) and also strip the models from the pytorch-lightning overhead.

Todos

[x] stripped-down versions of the NNPs
[x] infrastructure to load model parameters

Status

[x] Ready to go

codecov-commenter commented 6 months ago

Codecov Report

Merging #88 (c8db29b) into main (6cf7b44) will decrease coverage by 0.26%. The diff coverage is 88.75%.

Additional details and impacted files