0.03 (0.03 - 0.04) Top-1 Tanimoto
SMILES Transformer: Top-1 Tanimoto on MassSpecGym · formula
- Tested configuration
- SMILES Transformer (formula)
- Protocol
- MassSpecGym · formula (MassSpecGym De novo molecule generation)
- Dataset
- MassSpecGym · formula
- Procedure
- 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
- Evaluation
- SMILES Transformer (formula): MassSpecGym · formula
- Evidence
- Author-reported evaluation · source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 Tanimoto
A source-checked result verifies the numerical transcription, not every model or protocol detail. Evaluation metadata: needs review. Source checked does not mean independently reproduced.
Evaluation results
Release 2026-09-17-d277315f7d76 · 1 evaluation · 1 metric row. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| SMILES Transformer (formula): MassSpecGym · formula Configuration: SMILES Transformer (formula)Protocol: MassSpecGym · formula (MassSpecGym De novo molecule generation)Dataset: MassSpecGym · formula 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 Author-reported evaluation · Evaluation metadata: needs review | ||
| 0.03 (0.03 - 0.04) Top-1 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.03; upper: 0.04 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 Tanimoto Source checking is not independent reproduction. |
Evidence table
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.
1 evidence row matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Reported result 0.03 (0.03 - 0.04) Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2, bonus formula challenge, SMILES Transformer, Top-1 Tanimoto Version: 2410.23326v1 | source checked Primary-table transcription and separate automated source review · 2026-09-17 author reported Audit detailsSource checked does not mean experimentally reproduced. Field: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
Release 2026-09-17-d277315f7d76 · Record review: source checked
- MassSpecGym: A benchmark for the discovery and identification of molecules · Original source · 2410.23326v1
Technical metadata and extraction receipts
Stable ID: paper-result-0ac9b7767e0fd6ca67
- areas
- metabolomics
- printed value
- 0.03 (0.03 - 0.04)
- numeric value
- 0.03
- metric
- Top-1 Tanimoto
- metric direction
- higher
- unit
- dimensionless
- uncertainty
- type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.03; upper: 0.04
- eligible count
- Not reported
- scored count
- Not reported
- reported population
- Not reported
- source locator
- Table 2, bonus formula challenge, SMILES Transformer, Top-1 Tanimoto
- source occurrences
- source id: part2-massspecgym-arxiv-v1; locator: Table 2, bonus formula challenge, SMILES Transformer, Top-1 Tanimoto
- review
- method: Primary-table transcription and separate automated source review; date: 2026-09-17; note: Source checked does not mean experimentally reproduced.
- missing metadata
- scored count: unreported; eligible count: unextracted; checkpoint revision: unextracted; uncertainty: inapplicable