FFN contrastive

Overview

Comparator configuration as reported in the DreaMS paper; original execution provenance is unresolved.

Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.

Evaluations and results

1 evaluation · 7 metric rows. Different protocols are not a single leaderboard.

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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: 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

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Evidence

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Evidence table

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