MIST (formula): MassSpecGym · formula
Retrieve the correct molecule from up to 256 candidates using an input spectrum; compare separately within the main challenge and molecular-formula challenge. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
Evaluation procedure
Retrieve the correct molecule from up to 256 candidates using an input spectrum; compare separately within the main challenge and molecular-formula challenge. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
- Configuration
- MIST (formula)
- Protocol
- MassSpecGym · formula (MassSpecGym Molecule retrieval)
- Dataset
- MassSpecGym · formula
- origin
- Author-reported evaluation
- configuration
- MassSpecGym paper baseline; chemical-formula-conditioned challenge
- protocol id
- paper-protocol-1e7bb17e6ce294d906
- dataset version
- Not reported
- split
- MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
- subset
- formula
- population
- Not reported
- aggregation
- Not reported
- inputs
- Not reported
- adaptation
- MassSpecGym paper baseline; chemical-formula-conditioned challenge
- budget
- Not reported
- metric implementation
- Not reported
Metadata review: needs review. Unreported conditions prevent automatic comparisons.
Evaluation results
Release 2026-09-17-d277315f7d76 · 1 evaluation · 4 metric rows. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| MIST (formula): MassSpecGym · formula Configuration: MIST (formula)Protocol: MassSpecGym · formula (MassSpecGym Molecule retrieval)Dataset: MassSpecGym · formula Retrieve the correct molecule from up to 256 candidates using an input spectrum; compare separately within the main challenge and molecular-formula challenge. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Author-reported evaluation · Evaluation metadata: needs review | ||
| 41.12 (39.98-42.34)% Hit rate @20 Unit: percent · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 39.98; upper: 42.34 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, MIST, Hit rate @20 Source checking is not independent reproduction. |
| 9.57 (8.88-10.30)% Hit rate @1 Unit: percent · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 8.88; upper: 10.30 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, MIST, Hit rate @1 Source checking is not independent reproduction. |
| 22.11 (21.10-23.13)% Hit rate @5 Unit: percent · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 21.10; upper: 23.13 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, MIST, Hit rate @5 Source checking is not independent reproduction. |
| 12.75 (12.59-12.91) MCES @1 Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 12.59; upper: 12.91 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, MIST, MCES @1 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.
19 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| attributes.comparison.adaptation MassSpecGym paper baseline; chemical-formula-conditioned challenge Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 No value recorded Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 No value recorded Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 No value recorded Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 No value recorded Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 No value recorded Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 No value recorded Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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-1e7bb17e6ce294d906 Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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 3: Hit rate @1, formula 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 formula Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, formula 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. |
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-evaluation-93ad6fcdd6bf289837
- areas
- metabolomics
- origin
- author_reported
- protocol
- Retrieve the correct molecule from up to 256 candidates using an input spectrum; compare separately within the main challenge and molecular-formula challenge. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
- version
- MassSpecGym paper baseline; chemical-formula-conditioned challenge
- comparison
- protocol id: paper-protocol-1e7bb17e6ce294d906; dataset version: Not reported; split: MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; subset: formula; population: Not reported; aggregation: Not reported; inputs: Not reported; adaptation: MassSpecGym paper baseline; chemical-formula-conditioned challenge; budget: Not reported; metric implementation: Not reported
- source locator
- Table 3: Hit rate @1, formula
- missing metadata
- checkpoint revision: unextracted; budget: unreported; split manifest: unextracted
Related records
- model: MIST (formula)
- benchmark: MassSpecGym · formula (MassSpecGym Molecule retrieval)
- dataset: MassSpecGym · formula
- evaluation: MIST: Hit rate @20 on MassSpecGym · formula
- evaluation: MIST: Hit rate @1 on MassSpecGym · formula
- evaluation: MIST: Hit rate @5 on MassSpecGym · formula
- evaluation: MIST: MCES @1 on MassSpecGym · formula