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Fix DimeNet envelope bug with missing clamping #4506

Merged
merged 3 commits into from
Apr 21, 2022
Merged

Fix DimeNet envelope bug with missing clamping #4506

merged 3 commits into from
Apr 21, 2022

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danielzuegner
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What does this fix?

In the Envelope class used in the radial basis function in DimeNet, there's a bug. More precisely, the forward() is not clamping d/c to 1, as is done in the original implementation. This could lead to exploding output of the Envelope when d/c is around 2 (values go up to 300). This lead to numerical instability for me.

Let me know in case you have any questions.

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codecov bot commented Apr 20, 2022

Codecov Report

Merging #4506 (55b37c3) into master (cae37d3) will not change coverage.
The diff coverage is 0.00%.

❗ Current head 55b37c3 differs from pull request most recent head 3286297. Consider uploading reports for the commit 3286297 to get more accurate results

@@           Coverage Diff           @@
##           master    #4506   +/-   ##
=======================================
  Coverage   82.67%   82.67%           
=======================================
  Files         313      313           
  Lines       16321    16321           
=======================================
  Hits        13493    13493           
  Misses       2828     2828           
Impacted Files Coverage Δ
torch_geometric/nn/models/dimenet.py 17.66% <0.00%> (ø)

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@rusty1s rusty1s left a comment

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Thanks for fixing :)

@rusty1s rusty1s changed the title Fix DimeNet envelope bug with missing clamping Fix DimeNet envelope bug with missing clamping Apr 21, 2022
@rusty1s rusty1s merged commit bdbbe40 into pyg-team:master Apr 21, 2022
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2 participants