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[codex] Tighten AF3 trimer pairing summary and coverage#612

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DimaMolod merged 6 commits intomainfrom
codex/af3-trimer-pairing-summary
Apr 10, 2026
Merged

[codex] Tighten AF3 trimer pairing summary and coverage#612
DimaMolod merged 6 commits intomainfrom
codex/af3-trimer-pairing-summary

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@DimaMolod DimaMolod commented Apr 10, 2026

Summary

This PR tightens AlphaFold3 trimer MSA translation reporting and adds regression coverage for three-chain AF2-feature -> AF3 runs.

What changed

  • tighten the AF3 backend translation summary so it reports the effective paired depth that survives AF3 multi-chain species pairing, alongside the raw translated paired input depth
  • add unit/backend regressions for trimer scenarios, including sparse middle-chain pairing, min-count cropping, and permutation invariance
  • add direct native-AF3-vs-translated-AF2 pairing equivalence tests for trimer permutations, including the empty-middle-chain case
  • add a cluster AF3 trimer smoke test that runs from regenerated MMseqs AF2 feature pickles
  • adjust the trimer cluster assertion to account for AF3 grouping identical chains into a single JSON protein entry with multiple chain IDs

Why

We wanted the AF3 backend path from AF2 pickled features to be trustworthy for trimers, especially around the three-chain pairing behavior. The previous debug summary could hide the difference between translated paired rows and the rows AF3 actually keeps after species pairing, and we were missing trimer-specific regression coverage.

Validation

Local:

  • pytest -q test/unit/test_af2_to_af3_msa.py test/unit/test_alphafold3_backend_helpers.py

EMBL cluster:

  • test/cluster/check_alphafold3_predictions.py::TestAlphaFold3MmseqsIssue588Inference::test_issue_588_mmseqs_af2_features_enable_af3_species_pairing_trimer_inference
  • submitted through test/cluster/run_alphafold3_predictions.py
  • final passing Slurm job: 51562990
  • log directory: /scratch/dima/af3_trimer_cluster_logs_20260410_final

Impact

This makes the AF3 backend diagnostics much easier to trust for trimers and gives us direct regression coverage for the three-chain pairing cases we were worried about, including permutation handling and missing-chain pairing.

@DimaMolod DimaMolod marked this pull request as ready for review April 10, 2026 17:53
@DimaMolod DimaMolod merged commit 99a806f into main Apr 10, 2026
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@DimaMolod DimaMolod deleted the codex/af3-trimer-pairing-summary branch April 10, 2026 18:10
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