variance warning - Githubissues

coarse-graining / cgnet

learning coarse-grained force fields

BSD 3-Clause "New" or "Revised" License

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variance warning #204

Closed nec4 closed 3 years ago

nec4 commented 3 years ago

Development:

[ ] Implement feature / fix bug
[x] Add documentation
[ ] Add tests

Checks:
[ ] Run nosetests
[ ] Check pep8 compliance

Hello. This PR adds a warning about CGnet model variance, which can be high among several different training runs. It offers a suggestion to use CGSchNet instead, which seems to be more stable. Let me know if there is anything else to change or improve.

brookehus commented 3 years ago

feel free to merge yourself

nec4 commented 3 years ago

Thanks guys!