Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix edge_rot_mat #895

Open
wants to merge 4 commits into
base: main
Choose a base branch
from
Open

Fix edge_rot_mat #895

wants to merge 4 commits into from

Conversation

misko
Copy link
Collaborator

@misko misko commented Oct 25, 2024

We currently rotate edges to align with the y-axis, leaving one degree of freedom (rotation about this axis).
The ensure equivariance we randomly sample a direction along this degree of freedom. However in the current implementation it is not a uniform circular distribution, but instead biased by edges of a cube.
This corrects the issue and also speeds up the computation.

Copy link

codecov bot commented Oct 25, 2024

Codecov Report

Attention: Patch coverage is 97.05882% with 1 line in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
src/fairchem/core/models/escn/edge_rot_mat.py 96.29% 1 Missing ⚠️
Files with missing lines Coverage Δ
...airchem/core/models/equiformer_v2/equiformer_v2.py 80.40% <100.00%> (-0.16%) ⬇️
...e/models/equiformer_v2/equiformer_v2_deprecated.py 91.07% <100.00%> (-0.08%) ⬇️
src/fairchem/core/models/escn/escn.py 96.05% <100.00%> (+0.40%) ⬆️
src/fairchem/core/models/escn/edge_rot_mat.py 96.29% <96.29%> (ø)

... and 1 file with indirect coverage changes

@misko misko added enhancement New feature or request minor Minor version release labels Oct 28, 2024
@misko misko changed the title add option for new edge rot mat Fix and speedup edge_rot_mat Oct 28, 2024
@misko misko requested a review from rayg1234 October 28, 2024 02:04
@misko misko changed the title Fix and speedup edge_rot_mat Fix edge_rot_mat Oct 29, 2024
Copy link

This PR has been marked as stale because it has been open for 30 days with no activity.

@github-actions github-actions bot added stale and removed stale labels Dec 12, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request minor Minor version release
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant