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added alpha scaling in expnorm and visualization function #30

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merged 2 commits into from
Jul 19, 2021

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nec4
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@nec4 nec4 commented Jul 18, 2021

Hello,

This PR adds the "alpha scaling" described in #28. The parameter is chosen directly from the upper and lower cutoffs only, so it should work with the normal basis function flow that the model initialization currently uses. I also added a utility function, visualize_basis that helps visualize gaussian or expnormal bases for debugging purposes. Let me know if there are any changes needed or things to add/remove.

@nec4 nec4 added the enhancement New feature or request label Jul 18, 2021
@nec4 nec4 requested a review from dav0dea July 18, 2021 20:50
@nec4 nec4 self-assigned this Jul 18, 2021
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I think it makes sense to import matplotlib only inside the visualize_basis function because that is the only place where it's needed and doesn't require to be loaded whenever we use something from torchmdnet.models.utils.

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nec4 commented Jul 19, 2021

Good point! I will change it and commit soon.

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nec4 commented Jul 19, 2021

Ok I think it should work now - let me know if you need any more more changes.

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Looks good now, thank you for the contribution!

@dav0dea dav0dea merged commit 9868e4f into main Jul 19, 2021
@dav0dea dav0dea deleted the expnorm-nec4 branch July 19, 2021 12:15
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3 participants