Flexible NNP implementations

choderalab / modelforge

Infrastructure to implement and train NNPs

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

MIT License

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Flexible NNP implementations #38

Closed wiederm closed 1 year ago

wiederm commented 1 year ago

Description

PaiNN (and to a lesser degree SchNET) has some implicit assumptions about the number of layers and dimensions. This PR aims to expose the relevant parameters and make it customizable.

Todos

[x] flexible EnergyReadout
[x] flexible Filters

Status

[x] Ready to go

codecov-commenter commented 1 year ago

Codecov Report

Merging #38 (88666ab) into main (48281ac) will decrease coverage by 16.61%. The diff coverage is 82.85%.

Additional details and impacted files