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Updated lpe computation in examples#354

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ArCho48:examples_lpe
Open

Updated lpe computation in examples#354
ArCho48 wants to merge 6 commits into
ORNL:mainfrom
ArCho48:examples_lpe

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@ArCho48
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@ArCho48 ArCho48 commented Aug 19, 2025

Modified all train.py files to activate graphgps transform. Updated lpe variable in json files.

@ArCho48 ArCho48 self-assigned this Aug 19, 2025
@allaffa
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allaffa commented Aug 20, 2025

@jychoi-hpc
This is the branch we should use to re-generate the ADIOS-2 files.

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ArCho48 commented Sep 8, 2025

@allaffa @kshitij-v-mehta made the necessary changes. Now,

  1. graphgps_transform defined in the preonly block performs laplacian positional encodings, chemical encodings and topological encodings
  2. laplacian positional encodings are within try/except loop and if missing, zero vectors are appended for each node

Comment thread examples/alexandria/train.py
Comment thread hydragnn/utils/descriptors_and_embeddings/chemicaldescriptors.py Outdated
@kshitij-v-mehta
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I know Arindam may make some modifications to this PR, but I approve the current set of edits.

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ArCho48 commented Sep 17, 2025

Thank you Kshitij. My updates should be ready by friday at the latest. I will invite you to review once again at that point.

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3 participants