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ACEsuit / Polynomials4ML.jl

Polynomials for ML: fast evaluation, batching, differentiation
MIT License
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Complex rrules and frules #41

Open CheukHinHoJerry opened 1 year ago

CheukHinHoJerry commented 1 year ago

Currently the rrule of ScalarPoly4MLBasis is only implemented for real inputs. We should generalize it to Complex later.

cortner commented 1 year ago

I agree. Can you please remove the rrule tests for all complex models, including also the complex spherical and solid harmonics

CheukHinHoJerry commented 1 year ago

Sure. I will push an update later tmr after doing that and make sure the CI test passes. Most of the issue that you mentioned in the PR is already fixed.

I am working on the symmetrisation layer at the same time with RepLieGroups.

cortner commented 1 year ago

save for CYlm and CRlm??

CheukHinHoJerry commented 1 year ago

save for CYlm and CRlm??

I will look into it today but I am not sure when I can fix that. Shall we merge the branch first and do that with a small PR later if I can't fix that early enough?

cortner commented 1 year ago

No rush - let's merge first

cortner commented 1 year ago

I believe this is still open. At some point it would be good if somebody tests this and starts fixing it.