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Add GNNFF model #5866

Merged
merged 12 commits into from
Jan 5, 2023
Merged

Add GNNFF model #5866

merged 12 commits into from
Jan 5, 2023

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ken2403
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@ken2403 ken2403 commented Nov 1, 2022

This PR adds an implementation of a graph convolutional neural network model called GNNFF.

  • It uses the same inputs as the already implemented DimeNet.
  • It is fast because it can find the forces between atoms in a material without automatic differentiation.
  • It constructs a force field that is translationally-invariant and rotationally-covariant with respect to the atomic coordinates.

@ken2403 ken2403 marked this pull request as draft November 1, 2022 08:22
@ken2403 ken2403 marked this pull request as ready for review November 1, 2022 08:23
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codecov bot commented Nov 1, 2022

Codecov Report

Merging #5866 (8abb176) into master (9aeebac) will increase coverage by 0.13%.
The diff coverage is 99.13%.

❗ Current head 8abb176 differs from pull request most recent head 85347a4. Consider uploading reports for the commit 85347a4 to get more accurate results

@@            Coverage Diff             @@
##           master    #5866      +/-   ##
==========================================
+ Coverage   84.39%   84.52%   +0.13%     
==========================================
  Files         392      393       +1     
  Lines       21461    21561     +100     
==========================================
+ Hits        18111    18225     +114     
+ Misses       3350     3336      -14     
Impacted Files Coverage Δ
torch_geometric/nn/models/dimenet.py 17.55% <93.33%> (+3.03%) ⬆️
torch_geometric/nn/models/__init__.py 100.00% <100.00%> (ø)
torch_geometric/nn/models/gnnff.py 100.00% <100.00%> (ø)

📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more

@rusty1s rusty1s changed the title Add GNNFF model and test code Add GNNFF model Jan 5, 2023
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Thank you! Sorry for taking me so long to merge this :(

@rusty1s rusty1s enabled auto-merge (squash) January 5, 2023 09:54
@rusty1s rusty1s disabled auto-merge January 5, 2023 09:56
@rusty1s rusty1s merged commit 1c16c30 into pyg-team:master Jan 5, 2023
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ken2403 commented Jan 5, 2023

Thank you for your kind review.
I'm proud to have contributed in any small way to such a great project!

I am one of the users who was fascinated by the tremendous potential of PyG!
I will continue to contribute actively!

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2 participants