Dataset

MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)

MassSpecGym test fold; de novo generation with the ground-truth formula supplied.

Evaluation results

60 evaluations · 60 results. Different protocols are not a single leaderboard.

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: DiffMS (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	2.3% Top-1 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source DiffMS on MassSpecGym denovo-bonus (Top-1 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'DiffMS', column 'Top-1 Accuracy'
Configuration: DiffMS (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	14 Top-1 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source DiffMS on MassSpecGym denovo-bonus (Top-1 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'DiffMS', column 'Top-1 MCES'
Configuration: DiffMS (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.28 Top-1 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source DiffMS on MassSpecGym denovo-bonus (Top-1 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'DiffMS', column 'Top-1 Tanimoto'
Configuration: DiffMS (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	4.25% Top-10 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source DiffMS on MassSpecGym denovo-bonus (Top-10 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'DiffMS', column 'Top-10 Accuracy'
Configuration: DiffMS (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	11.7 Top-10 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source DiffMS on MassSpecGym denovo-bonus (Top-10 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'DiffMS', column 'Top-10 MCES'
Configuration: DiffMS (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.39 Top-10 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source DiffMS on MassSpecGym denovo-bonus (Top-10 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'DiffMS', column 'Top-10 Tanimoto'
Configuration: FOAM (DiffMS + PubChem) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	1.5% Top-1 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FOAM (DiffMS + PubChem) on MassSpecGym denovo-bonus (Top-1 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FOAM (DiffMS + PubChem)', column 'Top-1 Accuracy'
Configuration: FOAM (DiffMS + PubChem) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	12.2 Top-1 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FOAM (DiffMS + PubChem) on MassSpecGym denovo-bonus (Top-1 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FOAM (DiffMS + PubChem)', column 'Top-1 MCES'
Configuration: FOAM (DiffMS + PubChem) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.35 Top-1 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FOAM (DiffMS + PubChem) on MassSpecGym denovo-bonus (Top-1 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FOAM (DiffMS + PubChem)', column 'Top-1 Tanimoto'
Configuration: FOAM (DiffMS + PubChem) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	10.3% Top-10 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FOAM (DiffMS + PubChem) on MassSpecGym denovo-bonus (Top-10 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FOAM (DiffMS + PubChem)', column 'Top-10 Accuracy'
Configuration: FOAM (DiffMS + PubChem) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	6.06 Top-10 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FOAM (DiffMS + PubChem) on MassSpecGym denovo-bonus (Top-10 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FOAM (DiffMS + PubChem)', column 'Top-10 MCES'
Configuration: FOAM (DiffMS + PubChem) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.53 Top-10 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FOAM (DiffMS + PubChem) on MassSpecGym denovo-bonus (Top-10 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FOAM (DiffMS + PubChem)', column 'Top-10 Tanimoto'
Configuration: FRIGID (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	18.3% Top-1 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FRIGID on MassSpecGym denovo-bonus (Top-1 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FRIGID', column 'Top-1 Accuracy'
Configuration: FRIGID (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	13.5 Top-1 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FRIGID on MassSpecGym denovo-bonus (Top-1 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FRIGID', column 'Top-1 MCES'
Configuration: FRIGID (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.43 Top-1 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FRIGID on MassSpecGym denovo-bonus (Top-1 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FRIGID', column 'Top-1 Tanimoto'
Configuration: FRIGID (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	22% Top-10 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FRIGID on MassSpecGym denovo-bonus (Top-10 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FRIGID', column 'Top-10 Accuracy'
Configuration: FRIGID (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	11.7 Top-10 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FRIGID on MassSpecGym denovo-bonus (Top-10 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FRIGID', column 'Top-10 MCES'
Configuration: FRIGID (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.47 Top-10 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source FRIGID on MassSpecGym denovo-bonus (Top-10 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'FRIGID', column 'Top-10 Tanimoto'
Configuration: MADGEN (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	1.31% Top-1 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source MADGEN on MassSpecGym denovo-bonus (Top-1 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MADGEN', column 'Top-1 Accuracy'
Configuration: MADGEN (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	27.5 Top-1 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source MADGEN on MassSpecGym denovo-bonus (Top-1 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MADGEN', column 'Top-1 MCES'
Configuration: MADGEN (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.2 Top-1 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source MADGEN on MassSpecGym denovo-bonus (Top-1 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MADGEN', column 'Top-1 Tanimoto'
Configuration: MADGEN (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	1.54% Top-10 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source MADGEN on MassSpecGym denovo-bonus (Top-10 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MADGEN', column 'Top-10 Accuracy'
Configuration: MADGEN (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 MCES (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	16.8 Top-10 MCES (de novo) unitless · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source MADGEN on MassSpecGym denovo-bonus (Top-10 MCES) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-mces Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MADGEN', column 'Top-10 MCES'
Configuration: MADGEN (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-10 Tanimoto (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	0.26 Top-10 tanimoto (de novo) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Result quoted from another source · Source checked Methods, coverage and source MADGEN on MassSpecGym denovo-bonus (Top-10 Tanimoto) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-10-tanimoto Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MADGEN', column 'Top-10 Tanimoto'
Configuration: MIST + MolForge, reimplemented by the authors, batched inference bug (batch size 24) (MassSpecGym in the Wild)	Protocol: MassSpecGym de novo generation with formula (bonus), Top-1 Accuracy (MassSpecGym in the Wild Table 9) Dataset: MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild)	31.8% Top-1 accuracy (de novo, exact match) percent · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Independent external evaluation · Source checked Methods, coverage and source MIST + MolForge, reimplemented by the authors, batched inference bug (batch size 24) on MassSpecGym denovo-bonus (Top-1 Accuracy) lit-otheromics-20261011-msgwild-protocol-denovo-bonus-top-1-accuracy Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 9, row 'MIST + MolForge† (inflated, batch size=24)', column 'Top-1 Accuracy'

Source checking is not independent reproduction. Release 2026-10-23-5347695500ed.

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Release 2026-10-23-5347695500ed · Evidence verified: Not verified

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Verified: Not verified

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Verified: Not verified

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Dataset and evaluation context

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

Evidence

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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.

5 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-10-23-5347695500ed
Property and statement	Original source and location	Review and provenance
Source location Table 9 caption Context-only references	MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Original source ↗ Table 9 caption Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering Retrieved: 2026-10-11T21:27:08Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.source_locator` Source artifact SHA-256: `47f329399853bdd2a513707b97271dfd8875271be383168effde1b0f13efb0d2` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Split Test fold Context-only references	MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Original source ↗ Table 9 caption Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering Retrieved: 2026-10-11T21:27:08Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.split` Source artifact SHA-256: `47f329399853bdd2a513707b97271dfd8875271be383168effde1b0f13efb0d2` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Version MassSpecGym as used in each cited work; corrected rows use uniform RDKit canonicalization (MassSpecGym v1.5) Context-only references	MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Original source ↗ Table 9 caption Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering Retrieved: 2026-10-11T21:27:08Z	not individually reviewed No individual claim review recorded Audit details Field: `attributes.version` Source artifact SHA-256: `47f329399853bdd2a513707b97271dfd8875271be383168effde1b0f13efb0d2` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Description MassSpecGym test fold; de novo generation with the ground-truth formula supplied. Context-only references	MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Original source ↗ Table 9 caption Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering Retrieved: 2026-10-11T21:27:08Z	not individually reviewed No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `47f329399853bdd2a513707b97271dfd8875271be383168effde1b0f13efb0d2` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Name MassSpecGym test fold, de novo generation with formula (bonus) (MassSpecGym in the Wild) Context-only references	MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Original source ↗ Table 9 caption Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering Retrieved: 2026-10-11T21:27:08Z	not individually reviewed No individual claim review recorded Audit details Field: `name` Source artifact SHA-256: `47f329399853bdd2a513707b97271dfd8875271be383168effde1b0f13efb0d2` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact

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Release 2026-10-23-5347695500ed · Record review: source checked

1 source record and release history

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Original source · arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering

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Technical metadata and extraction receipts

Stable ID: lit-otheromics-20261011-msgwild-data-denovo-bonus

areas: metabolomics
contexts: research
version: MassSpecGym as used in each cited work; corrected rows use uniform RDKit canonicalization (MassSpecGym v1.5)
split: Test fold
source locator: Table 9 caption

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