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5 evaluations · 20 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: Random (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 30.81 (30.40-31.21) MCES @1 edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 30.40; upper: 31.21 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (main): MassSpecGym · main 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, main challenge, Random, MCES @1 |
| Configuration: DeepSets + Fourier features (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 22.13 (21.85-22.43) MCES @1 edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 21.85; upper: 22.43 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets + Fourier features (main): MassSpecGym · main 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, main challenge, DeepSets + Fourier features, MCES @1 |
| Configuration: Fingerprint FFN (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 20.00 (19.01-20.98)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 19.01; upper: 20.98 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFingerprint FFN (main): MassSpecGym · main 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, main challenge, Fingerprint FFN, Hit rate @20 |
| Configuration: DeepSets (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 6.21 (5.64-6.82)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 5.64; upper: 6.82 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets (main): MassSpecGym · main 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, main challenge, DeepSets, Hit rate @5 |
| Configuration: Random (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 2.01 (1.68-2.39)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 1.68; upper: 2.39 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (main): MassSpecGym · main 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, main challenge, Random, Hit rate @5 |
| Configuration: Fingerprint FFN (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 7.59 (6.96-8.28)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 6.96; upper: 8.28 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFingerprint FFN (main): MassSpecGym · main 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, main challenge, Fingerprint FFN, Hit rate @5 |
| Configuration: DeepSets (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 25.11 (24.84-25.39) MCES @1 edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 24.84; upper: 25.39 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets (main): MassSpecGym · main 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, main challenge, DeepSets, MCES @1 |
| Configuration: DeepSets + Fourier features (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 12.58 (11.80-13.42)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 11.80; upper: 13.42 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets + Fourier features (main): MassSpecGym · main 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, main challenge, DeepSets + Fourier features, Hit rate @5 |
| Configuration: Fingerprint FFN (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 24.66 (24.38-24.94) MCES @1 edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 24.38; upper: 24.94 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFingerprint FFN (main): MassSpecGym · main 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, main challenge, Fingerprint FFN, MCES @1 |
| Configuration: MIST (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 59.15 (57.89-60.39)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 57.89; upper: 60.39 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST (main): MassSpecGym · main 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, main challenge, MIST, Hit rate @20 |
| Configuration: MIST (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 15.37 (15.12-15.62) MCES @1 edge-edit distance · lower Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 15.12; upper: 15.62 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST (main): MassSpecGym · main 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, main challenge, MIST, MCES @1 |
| Configuration: Random (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 0.37 (0.24-0.54)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.24; upper: 0.54 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (main): MassSpecGym · main 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, main challenge, Random, Hit rate @1 |
| Configuration: Fingerprint FFN (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 2.54 (2.17-2.99)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 2.17; upper: 2.99 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFingerprint FFN (main): MassSpecGym · main 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, main challenge, Fingerprint FFN, Hit rate @1 |
| Configuration: DeepSets (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 1.47 (1.18-1.77)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 1.18; upper: 1.77 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets (main): MassSpecGym · main 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, main challenge, DeepSets, Hit rate @1 |
| Configuration: DeepSets + Fourier features (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 28.21 (27.10-29.36)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 27.10; upper: 29.36 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets + Fourier features (main): MassSpecGym · main 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, main challenge, DeepSets + Fourier features, Hit rate @20 |
| Configuration: MIST (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 14.64 (13.82-15.54)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 13.82; upper: 15.54 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST (main): MassSpecGym · main 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, main challenge, MIST, Hit rate @1 |
| Configuration: DeepSets + Fourier features (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 5.24 (4.71-5.83)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 4.71; upper: 5.83 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets + Fourier features (main): MassSpecGym · main 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, main challenge, DeepSets + Fourier features, Hit rate @1 |
| Configuration: DeepSets (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 19.23 (18.24-20.26)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 18.24; upper: 20.26 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepSets (main): MassSpecGym · main 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, main challenge, DeepSets, Hit rate @20 |
| Configuration: MIST (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 34.87 (33.69-36.10)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 33.69; upper: 36.10 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST (main): MassSpecGym · main 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, main challenge, MIST, Hit rate @5 |
| Configuration: Random (main) | Protocol: MassSpecGym · main (MassSpecGym Molecule retrieval) Dataset: MassSpecGym · main | 8.22 (7.53-8.89)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 7.53; upper: 8.89 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom (main): MassSpecGym · main 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, main challenge, Random, Hit rate @20 |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
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6 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| attributes.reported_population Not reported Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, main Version: 2410.23326v1 | missing or unspecified No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.source_locator Table 3: Hit rate @1, main Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.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, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.subset main Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| description Dataset and cohort used in the cited comparison. Dataset population counts do not establish successful prediction coverage. Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| name MassSpecGym · main Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 3: Hit rate @1, main Version: 2410.23326v1 | not individually reviewed No individual claim review recorded 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-dataset-43f783b5d7a7151aa9