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1 evaluation · 1 result. Different protocols are not a single leaderboard.
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| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: Nearest neighbour, reimplemented by the authors (MassSpecGym in the Wild) | Protocol: MassSpecGym formula-known retrieval (bonus), MCES@1 (MassSpecGym in the Wild Table 3) Dataset: MassSpecGym test fold, formula-known retrieval candidates (bonus) (MassSpecGym in the Wild) | 13.82 (13.64-13.99) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 13.64 to 13.99. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceNearest neighbour, reimplemented by the authors on MassSpecGym formula-retrieval (MCES@1) lit-otheromics-20261011-msgwild-protocol-formula-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 3, section 'Reported Performance in Retrieval Task w/ Bonus (i.e., Formula Known)', row 'Nearest Neighbor†', column 'MCES@1' |
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MassSpecGym formula-known retrieval (bonus), MCES@1 (MassSpecGym in the Wild Table 3)
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19 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Comparison: adaptation Not reported Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | missing or unspecified No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: aggregation Mean over test spectra Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: budget Not reported Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | missing or unspecified No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: dataset version Not reported Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | missing or unspecified No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: inputs MS/MS spectrum, precursor mass and ground-truth formula (bonus) Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: metric implementation Not reported Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | missing or unspecified No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: population Not reported Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | missing or unspecified No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: protocol id lit-otheromics-20261011-msgwild-protocol-formula-retrieval-mces-1 Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: split MassSpecGym test fold Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Limitations1 values
| MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 3 row 'Nearest Neighbor†', column 'MCES@1' Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded independent paper Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Release 2026-10-23-5347695500ed · Record review: source checked
Stable ID: lit-otheromics-20261011-msgwild-eval-nearest-neighbour-reimplemented-by-the-authors-formula-retrieval-mces-1