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choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Implement PhysNet #76

Closed wiederm closed 3 months ago

wiederm commented 4 months ago

Description

Provide an implementation of the PhysNET architecture outline here: https://arxiv.org/pdf/1902.08408.pdf

Todos

Notable points that this PR has either accomplished or will accomplish.

Status

codecov-commenter commented 4 months ago

Codecov Report

Merging #76 (c8038d6) into main (228bc41) will increase coverage by 0.42%. The diff coverage is 90.50%.

Additional details and impacted files