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Release 2026-09-29-06401fd5b220 · Evidence verified: Not verified
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4 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: GNN (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.19 (0.18-0.20) Cosine similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.18; upper: 0.20 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, GNN, Cosine similarity |
| Configuration: GNN (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 3.95 (3.37-4.62)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 3.37; upper: 4.62 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, GNN, Hit rate @1 |
| Configuration: GNN (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 26.27 (24.83-27.82)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 24.83; upper: 27.82 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, GNN, Hit rate @20 |
| Configuration: FraGNNet (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.63 (0.63-0.64) Jensen-Shannon similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.63; upper: 0.64 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFraGNNet (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FraGNNet, Jensen-Shannon similarity |
| Configuration: Precursor m/z (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.38 (0.21-0.62)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.21; upper: 0.62 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcePrecursor m/z (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, Precursor m/z, Hit rate @1 |
| Configuration: Precursor m/z (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 1.72 (1.32-2.18)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 1.32; upper: 2.18 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcePrecursor m/z (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, Precursor m/z, Hit rate @5 |
| Configuration: Precursor m/z (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 7.17 (6.32-8.04)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 6.32; upper: 8.04 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcePrecursor m/z (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, Precursor m/z, Hit rate @20 |
| Configuration: FFN Fingerprint (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 8.44 (7.56-9.34)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 7.56; upper: 9.34 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FFN Fingerprint, Hit rate @1 |
| Configuration: FraGNNet (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.52 (0.51-0.53) Cosine similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.51; upper: 0.53 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFraGNNet (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FraGNNet, Cosine similarity |
| Configuration: GNN (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 11.92 (10.87-13.00)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 10.87; upper: 13.00 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, GNN, Hit rate @5 |
| Configuration: Precursor m/z (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.15 (0.14-0.17) Cosine similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.14; upper: 0.17 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcePrecursor m/z (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, Precursor m/z, Cosine similarity |
| Configuration: FraGNNet (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 83.58 (82.34-84.75)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 82.34; upper: 84.75 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFraGNNet (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FraGNNet, Hit rate @20 |
| Configuration: FFN Fingerprint (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.48 (0.47-0.48) Jensen-Shannon similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.47; upper: 0.48 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FFN Fingerprint, Jensen-Shannon similarity |
| Configuration: FFN Fingerprint (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 38.57 (36.99-40.23)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 36.99; upper: 40.23 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FFN Fingerprint, Hit rate @20 |
| Configuration: FraGNNet (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 72.56 (71.18-74.00)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 71.18; upper: 74.00 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFraGNNet (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FraGNNet, Hit rate @5 |
| Configuration: Precursor m/z (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.41 (0.40-0.42) Jensen-Shannon similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.40; upper: 0.42 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcePrecursor m/z (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, Precursor m/z, Jensen-Shannon similarity |
| Configuration: FFN Fingerprint (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 21.43 (20.10-22.79)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 20.10; upper: 22.79 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FFN Fingerprint, Hit rate @5 |
| Configuration: GNN (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.44 (0.44-0.45) Jensen-Shannon similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.44; upper: 0.45 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, GNN, Jensen-Shannon similarity |
| Configuration: FFN Fingerprint (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 0.25 (0.24-0.26) Cosine similarity dimensionless · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.24; upper: 0.26 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FFN Fingerprint, Cosine similarity |
| Configuration: FraGNNet (main) | Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · main | 46.64 (44.98-48.26)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 44.98; upper: 48.26 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFraGNNet (main): MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. 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 4, main challenge, FraGNNet, Hit rate @1 |
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 4: Cosine similarity, 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 4: Cosine similarity, main Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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-537c7d5a2018d12af3