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feat: add strict GraphTokenizer paper reproduction workflow - #263

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baihchou8787:pr/graphtokenizer-paper-8-29-2
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feat: add strict GraphTokenizer paper reproduction workflow#263
baihchou8787 wants to merge 3 commits into
BUPT-GAMMA:mainfrom
baihchou8787:pr/graphtokenizer-paper-8-29-2

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@baihchou8787 baihchou8787 commented Aug 30, 2026

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Summary

  • add a strict GraphTokenizer paper protocol pinned to official source revision 98343a6b025a48fbb6859cd812a12b81ec3ac3cc
  • match the paper data, optimization, augmentation, 100-serialization, test-time averaging, and five-run sample-standard-deviation settings
  • report QM9 HOMO MAE after inverse scaling in raw eV, MolHIV ROC-AUC from averaged positive-class probabilities, and Peptides-struct mean MAE after per-target inverse scaling
  • require the pinned official GTE encoder checkpoint and record reproducibility metadata
  • add regression coverage for serializers, tokenizers, pooled augmentation paths, losses, normalization, aggregation, schedules, and strict argument validation

Validation

  • TL_BACKEND=torch python -m pytest -q tests/models/test_graph_tokenizer_paper_protocol.py tests/models/test_graph_transformer.py tests/transforms/test_graph_tokenizer.py
  • 188 passed, 2 skipped
  • all six BERT/GTE × QM9/OGBG-molhiv/Peptides-struct strict preflight checks passed in the pinned paper runtime
  • pinned GTE checkpoint SHA-256 verified

Local experiment logs, caches, and checkpoints are excluded from this PR.

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