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
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1 evaluation · 5 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: GNN (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | - Jensen-Shannon similarity dimensionless · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (formula): MassSpecGym · formula 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, bonus formula challenge, GNN, Jensen-Shannon similarity |
| Configuration: GNN (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | 33.77 (32.26-35.37)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 32.26; upper: 35.37 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (formula): MassSpecGym · formula 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, bonus formula challenge, GNN, Hit rate @20 |
| Configuration: GNN (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | 3.63 (3.05-4.29)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 3.05; upper: 4.29 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (formula): MassSpecGym · formula 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, bonus formula challenge, GNN, Hit rate @1 |
| Configuration: GNN (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | - Cosine similarity dimensionless · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (formula): MassSpecGym · formula 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, bonus formula challenge, GNN, Cosine similarity |
| Configuration: GNN (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | 13.55 (12.46-14.68)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 12.46; upper: 14.68 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN (formula): MassSpecGym · formula 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, bonus formula challenge, GNN, Hit rate @5 |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
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
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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 spectrum simulation: molecule and measurement-condition input; formula-constrained retrieval candidates Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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-5d8ed22461594b6dbe Context-only references | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4: Cosine similarity, 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 4: Cosine similarity, 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 4: Cosine similarity, 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-1393a1dcb71d80f0f4