Result

38.88 (38.57-39.20) Top-1 MCES

SELFIES Transformer: Top-1 MCES on MassSpecGym · formula

Tested configuration: SELFIES 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: SELFIES Transformer (formula): MassSpecGym · formula
Evidence: Author-reported evaluation · source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-1 MCES

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.

Evaluation setupMetricEvidence origin

Results grouped by the exact reported evaluation
Metric and finding	Coverage and uncertainty	Evidence
SELFIES Transformer (formula): MassSpecGym · formula Configuration: SELFIES 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
38.88 (38.57-39.20) Top-1 MCES Unit: edge-edit distance · Direction: lower	Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 38.57; upper: 39.20 Scored: Not reported · Eligible: Not reported	source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-1 MCES 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

Claims, original sources and review scope · Release 2026-09-17-d277315f7d76
Property and statement	Original source and location	Review and provenance
Reported result 38.88 (38.57-39.20) Individual claims	MassSpecGym: A benchmark for the discovery and identification of molecules Original source ↗ Table 2, bonus formula challenge, SELFIES Transformer, Top-1 MCES Version: 2410.23326v1 Retrieved: 2026-09-17T07:56:11.146650+00:00	source checked Primary-table transcription and separate automated source review · 2026-09-17 author reported Audit details Source checked does not mean experimentally reproduced. Field: `attributes.printed_value` Source artifact SHA-256: `82176d50e8947c8b9baa2a0d91493f5680c0e4c7e25a2266ff7879f48a58c40c` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact

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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

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Technical metadata and extraction receipts

Stable ID: paper-result-f9e0659ed6de1857f1

areas: metabolomics
printed value: 38.88 (38.57-39.20)
numeric value: 38.88
metric: Top-1 MCES
metric direction: lower
unit: edge-edit distance
uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 38.57; upper: 39.20
eligible count: Not reported
scored count: Not reported
reported population: Not reported
source locator: Table 2, bonus formula challenge, SELFIES Transformer, Top-1 MCES
source occurrences: source id: part2-massspecgym-arxiv-v1; locator: Table 2, bonus formula challenge, SELFIES Transformer, Top-1 MCES
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

Related records

evaluation: SELFIES Transformer (formula): MassSpecGym · formula

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