Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
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1 evaluation · 6 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: SMILES Transformer (main) | Protocol: MassSpecGym · main (MassSpecGym De novo molecule generation) Dataset: MassSpecGym · main | 0 Top-1 accuracy fraction · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceSMILES Transformer (main): MassSpecGym · main Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, main challenge, SMILES Transformer, Top-1 accuracy |
| Configuration: SMILES Transformer (main) | Protocol: MassSpecGym · main (MassSpecGym De novo molecule generation) Dataset: MassSpecGym · main | 53.80 (52.95-54.61) Top-1 MCES edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 52.95; upper: 54.61 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceSMILES Transformer (main): MassSpecGym · main Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, main challenge, SMILES Transformer, Top-1 MCES |
| Configuration: SMILES Transformer (main) | Protocol: MassSpecGym · main (MassSpecGym De novo molecule generation) Dataset: MassSpecGym · main | 0 Top-10 accuracy fraction · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceSMILES Transformer (main): MassSpecGym · main Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, main challenge, SMILES Transformer, Top-10 accuracy |
| Configuration: SMILES Transformer (main) | Protocol: MassSpecGym · main (MassSpecGym De novo molecule generation) Dataset: MassSpecGym · main | 0.07 (0.07 - 0.08) Top-1 Tanimoto dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.07; upper: 0.08 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceSMILES Transformer (main): MassSpecGym · main Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, main challenge, SMILES Transformer, Top-1 Tanimoto |
| Configuration: SMILES Transformer (main) | Protocol: MassSpecGym · main (MassSpecGym De novo molecule generation) Dataset: MassSpecGym · main | 0.17 (0.17 - 0.17) Top-10 Tanimoto dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.17; upper: 0.17 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceSMILES Transformer (main): MassSpecGym · main Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, main challenge, SMILES Transformer, Top-10 Tanimoto |
| Configuration: SMILES Transformer (main) | Protocol: MassSpecGym · main (MassSpecGym De novo molecule generation) Dataset: MassSpecGym · main | 21.97 (21.79-22.16) Top-10 MCES edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 21.79; upper: 22.16 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceSMILES Transformer (main): MassSpecGym · main Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, main challenge, SMILES Transformer, Top-10 MCES |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
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19 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| attributes.comparison.adaptation MassSpecGym paper baseline; spectrum-conditioned Transformer; main challenge Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.aggregation Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.budget Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.dataset_version Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.inputs Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.metric_implementation Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.population Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.protocol_id paper-protocol-9e2c05cdecc9a3241c Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.split MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.subset main Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
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Release 2026-09-29-06401fd5b220 · Record review: needs review
Stable ID: paper-evaluation-271ce312e220f4b370