Strengths and considerations
No source-reviewed explanatory claims are recorded here yet.
Configuration
SMILES Transformer (formula)
SMILES Transformer as evaluated in the cited study. MassSpecGym paper baseline; spectrum-conditioned Transformer; molecular formula provided
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracyAt a glance
Explanatory profile: limited source coverage · Automated source review, 2026-09-17. Review applies to the cited claims; unresolved fields are listed below. Numerical results retain their own review status.
How it works
Evaluation in this paper
MassSpecGym paper baseline; spectrum-conditioned Transformer; molecular formula provided
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracyEvaluations and results
Release 2026-09-17-d277315f7d76 · 1 evaluation · 6 metric rows. 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. |
| 0.10 (0.09 - 0.10) Top-10 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.09; upper: 0.10 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-10 Tanimoto Source checking is not independent reproduction. |
| 0.00 Top-10 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported 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-10 accuracy Source checking is not independent reproduction. |
| 79.39 (78.64-80.08) Top-1 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 78.64; upper: 80.08 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 MCES Source checking is not independent reproduction. |
| 52.13 (51.45-52.81) Top-10 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 51.45; upper: 52.81 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-10 MCES Source checking is not independent reproduction. |
| 0.00 Top-1 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported 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 accuracy Source checking is not independent reproduction. |
Strengths and limitations
Limitations and conditions
No source-reviewed explanatory claims are recorded here yet.
Profile review details
Primary-source transcription and separate automated review. No human sign-off or experimental reproduction.
Stable record: paper-model-71ed4dc46bc632a2a7Evidence 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.
2 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Evaluation in this paper MassSpecGym paper baseline; spectrum-conditioned Transformer; molecular formula provided Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracy Version: 2410.23326v1 | source checked automated source review · 2026-09-17 Audit detailsPrimary-source transcription and separate automated review. No human sign-off or experimental reproduction. Field: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Introduction SMILES Transformer as evaluated in the cited study. MassSpecGym paper baseline; spectrum-conditioned Transformer; molecular formula provided Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracy Version: 2410.23326v1 | source checked automated source review · 2026-09-17 Audit detailsPrimary-source transcription and separate automated review. No human sign-off or experimental reproduction. Field: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
Release 2026-09-17-d277315f7d76 · Record review: needs review
- MassSpecGym: A benchmark for the discovery and identification of molecules · Original source · 2410.23326v1
Technical metadata and extraction receipts
Stable ID: paper-model-71ed4dc46bc632a2a7
- areas
- metabolomics
- entity level
- method
- configuration type
- reported_configuration
- version
- MassSpecGym paper baseline; spectrum-conditioned Transformer; molecular formula provided
- legacy kinds
- model
- entity classification
- review date: 2026-09-17; rationale: This source-scoped entry preserves the method/configuration actually named in an evaluation. It is neither a global family identity nor proof of an immutable checkpoint; the linked evaluation retains adaptation, fitting and scoring details.; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracy; ambiguities: Configuration means the source-labelled evaluated identity. It does not establish missing checkpoint hashes, default settings or equivalence to same-named records in other papers.