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6 evaluations · 18 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: DeepSets | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 11.1% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepSets on MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@1, column 4 (DeepSets) |
| Configuration: DeepSets | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 56.5% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepSets on MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@20, column 4 (DeepSets) |
| Configuration: DeepSets | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 30.4% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepSets on MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@5, column 4 (DeepSets) |
| Configuration: Emb-Cos | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 22.5% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceEmb-Cos on MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@1, column 6 (Emb-Cos) |
| Configuration: Emb-Cos | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 72.7% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceEmb-Cos on MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@20, column 6 (Emb-Cos) |
| Configuration: Emb-Cos | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 48.3% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceEmb-Cos on MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@5, column 6 (Emb-Cos) |
| Configuration: FFN | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 8.9% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFFN on MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@1, column 3 (FFN) |
| Configuration: FFN | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 44.4% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFFN on MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@20, column 3 (FFN) |
| Configuration: FFN | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 22% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFFN on MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@5, column 3 (FFN) |
| Configuration: JESTR | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 11.2% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceJESTR on MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@1, column 5 (JESTR) |
| Configuration: JESTR | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 62% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceJESTR on MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@20, column 5 (JESTR) |
| Configuration: JESTR | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 33.1% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceJESTR on MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@5, column 5 (JESTR) |
| Configuration: MSAlign | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 31.8% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMSAlign on MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@1, column 8 (MSAlign) |
| Configuration: MSAlign | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 82.9% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMSAlign on MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@20, column 8 (MSAlign) |
| Configuration: MSAlign | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 60.4% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMSAlign on MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@5, column 8 (MSAlign) |
| Configuration: SAIL | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 18.6% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceSAIL on MSAlign molecular retrieval NPLIB1: no formula, R@1: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@1, column 7 (SAIL) |
| Configuration: SAIL | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 75.8% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceSAIL on MSAlign molecular retrieval NPLIB1: no formula, R@20: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@20, column 7 (SAIL) |
| Configuration: SAIL | Protocol: MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Dataset subset: NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) | 46.4% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceSAIL on MSAlign molecular retrieval NPLIB1: no formula, R@5: NPLIB1 retrieval with no formula Section 5.1 candidate retrieval: 256 mass-matched PubChem candidates per spectrum without formula; formula-conditioned methods can exploit true formula and MSAlign+Filter reduces the pool to about 100. Preserve the named source split; exact original split hashes remain unextracted. Aggregation: Not reported msalign: Primary paper PDF · Table 3, NPLIB1, row R@5, column 7 (SAIL) |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
This record describes a particular subset or cohort used in an evaluation. Its results do not describe the full dataset.
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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.
2 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| description Dataset subset reported in MSAlign v1: Table 3. Exact split manifest remains unextracted; source-table identity is retained. Context-only references | msalign: Primary paper PDF No field-specific location recorded Version: 2605.19752v1 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| name NPLIB1, no formula candidate pool (MSAlign molecular retrieval split) Context-only references | msalign: Primary paper PDF No field-specific location recorded Version: 2605.19752v1 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
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Release 2026-09-29-06401fd5b220 · Record review: source checked
Stable ID: msalign-2026-table3-dataset-nplib1-no-formula-candidate-pool