rewirebio.iobenchmarks
Dataset

Smorodina et al. 2026 all-against-all VHH-antigen pairing matrix (91 unique PDB entries)

Every VHH paired with every antigen; the observed pairing is the positive and all other pairings are treated as non-binders.

Research readiness

These checks assess whether the evidence supports a reproducible investigation. A source-checked score alone does not meet these requirements.

Release 2026-10-10-6e93f504adfc · Evidence verified: Not verified

Evidence incomplete

Replay metrics

Exact outcomes, predictions, identifiers and evaluator are connected.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • metric replay: verification is missing

Verified: Not verified

Evidence incomplete

Investigate discrepancies

Replay evidence includes annotations and an assessment of dependence. Unknown independence permits descriptive analysis only.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • metric replay: verification is missing
  • annotations: verification is missing
  • dependence: verification is missing

Verified: Not verified

Evidence incomplete

Run locally

A pinned recipe describes the inputs, environment and resource requirements.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • recipe pinned: verification is missing
  • resource estimate: verification is missing

Verified: Not verified

Evidence incomplete

Validate independently

Separate data and exposure records support an independent test.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • independent validation: verification is missing
  • overlap checked: verification is missing

Verified: Not verified

Readiness describes the evidence in this release. Availability on your computer is checked separately when an investigation runs. Existing data exposure can prevent independent validation even when files are available.

Artifacts and reproduction

No verified artifact manifest is connected to this record yet. The gaps above identify what is needed before analysis can begin.

Read reviewed discrepancy investigations

Evaluation results

3 evaluations · 3 results. Different protocols are not a single leaderboard.

Filter evaluations

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configurationProtocol and datasetFindingEvidence and details
Configuration: AlphaFold3 3.0.1, 50 diffusion samples, seed 1, built-in data pipeline (Smorodina et al. 2026)Protocol: Telling cognate from shuffled nanobody-antigen pairs by ipTM
Dataset: Smorodina et al. 2026 all-against-all VHH-antigen pairing matrix (91 unique PDB entries)
0.187 average-precision
unitless · higher

Uncertainty: Not reported by the source

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

AF3 on Telling cognate from shuffled nanobody-antigen pairs by ipTM (Smorodina et al. 2026)

structural-20261009-protocol-smorodina2026-vhh-cognate-vs-shuffled

Aggregation: Not reported

Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores · Results P11, 'AP = 0.187' for AF3
Configuration: Boltz-2 via Boltz CLI v2.2.0, 50 diffusion samples, seed 42, MSA server (Smorodina et al. 2026)Protocol: Telling cognate from shuffled nanobody-antigen pairs by ipTM
Dataset: Smorodina et al. 2026 all-against-all VHH-antigen pairing matrix (91 unique PDB entries)
0.026 average-precision
unitless · higher

Uncertainty: Not reported by the source

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

Boltz-2 on Telling cognate from shuffled nanobody-antigen pairs by ipTM (Smorodina et al. 2026)

structural-20261009-protocol-smorodina2026-vhh-cognate-vs-shuffled

Aggregation: Not reported

Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores · Results P11, 'AP = 0.026' for Boltz-2
Configuration: Chai-1 0.6.1, 5 trunk x 10 diffusion samples, seed 42, ESM embeddings without MSAs (Smorodina et al. 2026)Protocol: Telling cognate from shuffled nanobody-antigen pairs by ipTM
Dataset: Smorodina et al. 2026 all-against-all VHH-antigen pairing matrix (91 unique PDB entries)
0.067 average-precision
unitless · higher

Uncertainty: Not reported by the source

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

Chai-1 on Telling cognate from shuffled nanobody-antigen pairs by ipTM (Smorodina et al. 2026)

structural-20261009-protocol-smorodina2026-vhh-cognate-vs-shuffled

Aggregation: Not reported

Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores · Results P11, 'AP = 0.067' for Chai-1

Source checking is not independent reproduction. Release 2026-10-10-6e93f504adfc.

Dataset and evaluation context

A dataset supplies biological observations. The evaluation protocol defines how those observations are split, used and scored.

Evidence

Source checking verifies the cited claim or transcription. It does not establish independent reproduction.

Evidence table

Inspect claims, sources and review details

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

7 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-10-10-6e93f504adfc
Property and statementOriginal source and locationReview and provenance
attributes.label_semantics
Positive: the cognate pairing of each VHH, observed in a deposited structure. Negative: a shuffled pairing of a VHH with a non-cognate antigen, which the source assumes does not bind; none was tested experimentally.
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.label_semantics

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

attributes.population
All VHH-antigen pairings over 91 unique PDB entries; about 89 to 91 positives among about 8041 to 8281 scored pairs, depending on the tool
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.population

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

attributes.scope_note
Curated from SAbDab-nano (downloaded March 2025; post-October 2021 depositions) and from AACDB, whose pre-cutoff structures were kept on purpose to probe memorisation. Resolution 3.0 Å or better, VHH 110 to 150 residues, antigen 100 to 400 residues. Per-tool training overlap printed by the source: AF3 30 train and 76 test systems, Chai-1 25 and 81, Boltz-2 64 and 42. The abstract gives 11,342 shuffled pairings; Results P8 gives 11,130 (106 squared minus 106). Neither figure is used in a stored value; the scored counts come from Results P11.
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.scope_note

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

attributes.source_locator
Results P9 to P11; Methods P66 and P67
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.source_locator

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

attributes.version
bioRxiv v1 benchmark; Zenodo 10.5281/zenodo.18390239
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.version

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

description
Every VHH paired with every antigen; the observed pairing is the positive and all other pairings are treated as non-binders.
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: description

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

name
Smorodina et al. 2026 all-against-all VHH-antigen pairing matrix (91 unique PDB entries)
Context-only references
Structural Plausibility Without Binding Specificity: Limits of AI-Based Antibody-Antigen Structure Prediction Confidence Scores

Original source ↗

Results P9 to P11; Methods P66 and P67

Version: bioRxiv version 1, posted 2026-03-03; Europe PMC preprint full text PPR1221387 (manuscript EMS215481); not peer reviewed
Retrieved: 2026-10-09T21:25:48Z

not individually reviewed

No individual claim review recorded

Audit details

Field: name

Source artifact SHA-256: 0ad24054d98fd1888fa8bf3120f76e22f7bf6b1965261b16f045986d72c50732

Hash scope: JATS XML parse (xml.etree), by extract/extract_structural.py

Inspected artifact

Sources and history

Release 2026-10-10-6e93f504adfc · Record review: source checked

1 source records and release historyDownload this release (gzip)
Technical metadata and extraction receipts

Stable ID: structural-20261009-data-smorodina2026-vhh-antigen-91x91

areas
proteins-complexes
contexts
research
version
bioRxiv v1 benchmark; Zenodo 10.5281/zenodo.18390239
population
All VHH-antigen pairings over 91 unique PDB entries; about 89 to 91 positives among about 8041 to 8281 scored pairs, depending on the tool
label semantics
Positive: the cognate pairing of each VHH, observed in a deposited structure. Negative: a shuffled pairing of a VHH with a non-cognate antigen, which the source assumes does not bind; none was tested experimentally.
missing metadata
negatives: reason: unreported; note: Printed only as part of about 8041 to 8281 scored pairs; positives: reason: unreported; note: Printed only as about 89 to 91, depending on the tool
scope note
Curated from SAbDab-nano (downloaded March 2025; post-October 2021 depositions) and from AACDB, whose pre-cutoff structures were kept on purpose to probe memorisation. Resolution 3.0 Å or better, VHH 110 to 150 residues, antigen 100 to 400 residues. Per-tool training overlap printed by the source: AF3 30 train and 76 test systems, Chai-1 25 and 81, Boltz-2 64 and 42. The abstract gives 11,342 shuffled pairings; Results P8 gives 11,130 (106 squared minus 106). Neither figure is used in a stored value; the scored counts come from Results P11.
source locator
Results P9 to P11; Methods P66 and P67
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