Dataset subset

Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)

Dataset subset reported in MSAlign v1: Table 3. Exact split manifest remains unextracted; source-table identity is retained.

Evaluation results

6 evaluations · 18 metric rows. Different protocols are not a single leaderboard.

Filter evaluations

Tested model or methodProtocolDatasetEvaluation setupMetricEvidence origin

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: DeepSets	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	12.7% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source DeepSets on MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse 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, Spectraverse, row R@1, column 4 (DeepSets)
Configuration: DeepSets	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	44.3% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source DeepSets on MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse 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, Spectraverse, row R@20, column 4 (DeepSets)
Configuration: DeepSets	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	24.4% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source DeepSets on MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse 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, Spectraverse, row R@5, column 4 (DeepSets)
Configuration: Emb-Cos	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	27.1% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source Emb-Cos on MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse 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, Spectraverse, row R@1, column 6 (Emb-Cos)
Configuration: Emb-Cos	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	72.2% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source Emb-Cos on MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse 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, Spectraverse, row R@20, column 6 (Emb-Cos)
Configuration: Emb-Cos	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	51.8% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source Emb-Cos on MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse 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, Spectraverse, row R@5, column 6 (Emb-Cos)
Configuration: FFN	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	9.5% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source FFN on MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse 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, Spectraverse, row R@1, column 3 (FFN)
Configuration: FFN	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	34.7% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source FFN on MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse 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, Spectraverse, row R@20, column 3 (FFN)
Configuration: FFN	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	18.9% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source FFN on MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse 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, Spectraverse, row R@5, column 3 (FFN)
Configuration: JESTR	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	11.3% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source JESTR on MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse 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, Spectraverse, row R@1, column 5 (JESTR)
Configuration: JESTR	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	60.1% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source JESTR on MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse 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, Spectraverse, row R@20, column 5 (JESTR)
Configuration: JESTR	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	32.9% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source JESTR on MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse 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, Spectraverse, row R@5, column 5 (JESTR)
Configuration: MSAlign	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	32.3% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source MSAlign on MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse 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, Spectraverse, row R@1, column 8 (MSAlign)
Configuration: MSAlign	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	79.6% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source MSAlign on MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse 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, Spectraverse, row R@20, column 8 (MSAlign)
Configuration: MSAlign	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	59.1% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source MSAlign on MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse 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, Spectraverse, row R@5, column 8 (MSAlign)
Configuration: SAIL	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	14.5% recall_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source SAIL on MSAlign molecular retrieval Spectraverse: no formula, R@1: Spectraverse 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, Spectraverse, row R@1, column 7 (SAIL)
Configuration: SAIL	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	57.4% recall_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source SAIL on MSAlign molecular retrieval Spectraverse: no formula, R@20: Spectraverse 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, Spectraverse, row R@20, column 7 (SAIL)
Configuration: SAIL	Protocol: MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse retrieval with no formula Dataset subset: Spectraverse, no formula candidate pool (MSAlign molecular retrieval split)	34.3% recall_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Independent external evaluation · source checked Methods, coverage and source SAIL on MSAlign molecular retrieval Spectraverse: no formula, R@5: Spectraverse 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, Spectraverse, row R@5, column 7 (SAIL)

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2 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-09-23-2b89723c6dd9
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 Original source ↗ No field-specific location recorded Version: 2605.19752v1 Retrieved: 2026-09-16T20:04:04.777728+00:00	not individually reviewed No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `7395a55141ee7916741b7d9e6d4f42a1d3a03217a36ce6824ac3ff48afd4f26f` Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact Inspected artifact
name Spectraverse, no formula candidate pool (MSAlign molecular retrieval split) Context-only references	msalign: Primary paper PDF Original source ↗ No field-specific location recorded Version: 2605.19752v1 Retrieved: 2026-09-16T20:04:04.777728+00:00	not individually reviewed No individual claim review recorded Audit details Field: `name` Source artifact SHA-256: `7395a55141ee7916741b7d9e6d4f42a1d3a03217a36ce6824ac3ff48afd4f26f` Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact Inspected artifact

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Release 2026-09-23-2b89723c6dd9 · Record review: source checked

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msalign: Primary paper PDF · Original source · 2605.19752v1

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Stable ID: msalign-2026-table3-dataset-spectraverse-no-formula-candidate-pool

areas: molecular-omics
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