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
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1 evaluation · 4 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: Random (formula) | Protocol: MassSpecGym · formula (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · formula | 27.74 (26.52-28.84)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 26.52; upper: 28.84 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, Random, Hit rate @20 |
| Configuration: Random (formula) | Protocol: MassSpecGym · formula (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · formula | 11.35 (10.60-12.12)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 10.60; upper: 12.12 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, Random, Hit rate @5 |
| Configuration: Random (formula) | Protocol: MassSpecGym · formula (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · formula | 13.87 (13.70-14.03) MCES @1 edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 13.70; upper: 14.03 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, Random, MCES @1 |
| Configuration: Random (formula) | Protocol: MassSpecGym · formula (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · formula | 3.06 (2.64-3.52)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 2.64; upper: 3.52 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 3, bonus formula challenge, Random, Hit rate @1 |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
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
Metadata review: needs review. Unreported conditions prevent automatic comparisons.
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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; 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 Not reported 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 Not reported 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 Not reported 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 Not reported 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 Not reported 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 Not reported 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. |
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Release 2026-09-29-06401fd5b220 · Record review: needs review
Stable ID: paper-evaluation-b6b062dac54ad9c998