Dataset subset

MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)

Dataset subset reported in DreaMS primary article: Extended Data Table 1. Exact split manifest remains unextracted; source-table identity is retained.

Evaluation results

6 evaluations · 45 metric rows. Different protocols are not a single leaderboard.

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Cos. similarity: MIST CANOPUS fingerprint retrieval: Cos. similarity Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	0.646 fingerprint_cosine_similarity dimensionless · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Cos. similarity: MIST CANOPUS fingerprint retrieval: Cos. similarity MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Cos. similarity
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	32.731% accuracy_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 1
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	67.719% accuracy_at_10 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 10
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 100: MIST CANOPUS fingerprint retrieval: Top 100 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	87.121% accuracy_at_100 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 100: MIST CANOPUS fingerprint retrieval: Top 100 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 100
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 20: MIST CANOPUS fingerprint retrieval: Top 20 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	75.390% accuracy_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 20: MIST CANOPUS fingerprint retrieval: Top 20 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 20
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 200: MIST CANOPUS fingerprint retrieval: Top 200 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	90.771% accuracy_at_200 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 200: MIST CANOPUS fingerprint retrieval: Top 200 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 200
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 5: MIST CANOPUS fingerprint retrieval: Top 5 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	59.352% accuracy_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 5: MIST CANOPUS fingerprint retrieval: Top 5 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 5
Configuration: DreaMS fingerprint (ours)	Protocol: MIST CANOPUS retrieval Top 50: MIST CANOPUS fingerprint retrieval: Top 50 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	82.404% accuracy_at_50 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · source checked Methods, coverage and source DreaMS fingerprint (ours) on MIST CANOPUS retrieval Top 50: MIST CANOPUS fingerprint retrieval: Top 50 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row DreaMS fingerprint (ours), column Top 50
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	20.632% accuracy_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 1
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	54.389% accuracy_at_10 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 10
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 100: MIST CANOPUS fingerprint retrieval: Top 100 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	80.558% accuracy_at_100 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 100: MIST CANOPUS fingerprint retrieval: Top 100 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 100
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 20: MIST CANOPUS fingerprint retrieval: Top 20 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	63.536% accuracy_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 20: MIST CANOPUS fingerprint retrieval: Top 20 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 20
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 200: MIST CANOPUS fingerprint retrieval: Top 200 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	86.095% accuracy_at_200 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 200: MIST CANOPUS fingerprint retrieval: Top 200 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 200
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 5: MIST CANOPUS fingerprint retrieval: Top 5 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	44.996% accuracy_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 5: MIST CANOPUS fingerprint retrieval: Top 5 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 5
Configuration: FFN contrastive	Protocol: MIST CANOPUS retrieval Top 50: MIST CANOPUS fingerprint retrieval: Top 50 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	75.062% accuracy_at_50 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN contrastive on MIST CANOPUS retrieval Top 50: MIST CANOPUS fingerprint retrieval: Top 50 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN contrastive, column Top 50
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Cos. similarity: MIST CANOPUS fingerprint retrieval: Cos. similarity Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	0.537 fingerprint_cosine_similarity dimensionless · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Cos. similarity: MIST CANOPUS fingerprint retrieval: Cos. similarity MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Cos. similarity
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	17.309% accuracy_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 1
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	45.611% accuracy_at_10 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 10
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 100: MIST CANOPUS fingerprint retrieval: Top 100 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	71.329% accuracy_at_100 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 100: MIST CANOPUS fingerprint retrieval: Top 100 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 100
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 20: MIST CANOPUS fingerprint retrieval: Top 20 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	54.634% accuracy_at_20 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 20: MIST CANOPUS fingerprint retrieval: Top 20 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 20
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 200: MIST CANOPUS fingerprint retrieval: Top 200 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	77.359% accuracy_at_200 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 200: MIST CANOPUS fingerprint retrieval: Top 200 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 200
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 5: MIST CANOPUS fingerprint retrieval: Top 5 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	37.121% accuracy_at_5 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 5: MIST CANOPUS fingerprint retrieval: Top 5 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 5
Configuration: FFN fingerprint	Protocol: MIST CANOPUS retrieval Top 50: MIST CANOPUS fingerprint retrieval: Top 50 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	63.946% accuracy_at_50 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source FFN fingerprint on MIST CANOPUS retrieval Top 50: MIST CANOPUS fingerprint retrieval: Top 50 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row FFN fingerprint, column Top 50
Configuration: MIST contrastive + fingerprint	Protocol: MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	30.703% accuracy_at_1 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source MIST contrastive + fingerprint on MIST CANOPUS retrieval Top 1: MIST CANOPUS fingerprint retrieval: Top 1 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row MIST contrastive + fingerprint, column Top 1
Configuration: MIST contrastive + fingerprint	Protocol: MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 Dataset subset: MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)	68.927% accuracy_at_10 percent · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible	Evaluation origin not reported · source checked Methods, coverage and source MIST contrastive + fingerprint on MIST CANOPUS retrieval Top 10: MIST CANOPUS fingerprint retrieval: Top 10 MIST CANOPUS PubChem candidate retrieval; candidate positives share true molecule InChIKey first14 characters, negatives share molecular formula; rank cosine similarity of predicted and candidate fingerprints; accuracy@k is fraction of spectra with positive candidate in top k, printed as percent. Full test set named in Extended Data Table 1; exact split version/hash unextracted; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator. Aggregation: Not reported dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), row MIST contrastive + fingerprint, column Top 10

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Property and statement	Original source and location	Review and provenance
description Dataset subset reported in DreaMS primary article: Extended Data Table 1. Exact split manifest remains unextracted; source-table identity is retained. Context-only references	dreams: Journal full-text XML Original source ↗ No field-specific location recorded Version: Retrieved page snapshot; no immutable publisher revision supplied Retrieved: 2026-09-16T19:53:03.200000+00:00	not individually reviewed No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `4bbe2ecff0ad75944b3aec5131369c1b2f75ff6f4b5dc257487a274fdd7b0fef` Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact Inspected artifact
name MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split) Context-only references	dreams: Journal full-text XML Original source ↗ No field-specific location recorded Version: Retrieved page snapshot; no immutable publisher revision supplied Retrieved: 2026-09-16T19:53:03.200000+00:00	not individually reviewed No individual claim review recorded Audit details Field: `name` Source artifact SHA-256: `4bbe2ecff0ad75944b3aec5131369c1b2f75ff6f4b5dc257487a274fdd7b0fef` Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact Inspected artifact

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