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Benchmark

MIST CANOPUS molecular retrieval

Molecular candidate retrieval from mass spectra, as evaluated in DreaMS Extended Data Table 1. Inputs and extra training data differ across the reported methods.

6 evaluations · 45 metric rows

Overview

Molecular candidate retrieval from mass spectra, as evaluated in DreaMS Extended Data Table 1. Inputs and extra training data differ across the reported methods.

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

Results

Each comparison retains its reviewed evaluation scope, dataset and metric. Results are shown without a pooled ranking.

MIST CANOPUS retrieval Cos. similarity: MIST CANOPUS fingerprint retrieval: Cos. similarity

fingerprint_cosine_similarity (dimensionless) · Higher values are better.

Every method MIST CANOPUS retrieval reports on MIST CANOPUS fingerprint retrieval: Cos. similarity, scored with Fingerprint cosine similarity on MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1.

MIST CANOPUS retrieval Cos. similarity: MIST CANOPUS fingerprint retrieval: Cos. similarity · MIST CANOPUS benchmark test set used in DreaMS Extended Data Table 1 (MIST CANOPUS retrieval split)

Evidence origin: Evaluation origin not reported, Author-reported evaluation. Numerical source review does not establish independent reproduction.

dreams: Journal full-text XML · Extended Data Table 1 (XML Tab1), Cos. similarity column; Methods / Molecular fingerprint prediction

DreaMS uses raw spectra; MIST uses peak formula annotations. Do not portray as matched-input or zero-shot comparison.

All comparison limitations (5)
  • DreaMS uses raw spectra; MIST uses peak formula annotations. Do not portray as matched-input or zero-shot comparison.
  • Unreported in the inspected table/methods; 8000 spectra/7000 molecules describes total benchmark, not confirmed test denominator.
  • Comparator cells are reported in the DreaMS article; original upstream result identities/execution provenance require resolution before claiming independent evidence.
  • No intervals or standard errors are printed. Dashes are unreported and not zero.
  • Table includes three contrastive training methods using extra PubChem candidates; this is an author-reported comparison, not a matched-input leaderboard.

Automated source review: 2026-09-23.

No unavailable values; missing scores remain labelled and are never plotted as zero.

Showing 3 of 3 matching rows.

Tested configuration
0.5280.5720.6160.660.704
Reported score
  1. MIST fingerprint0.695
  2. DreaMS fingerprint (ours)0.646
  3. FFN fingerprint0.537

Dots show point estimates. Whiskers show only explicitly defined uncertainty (standard deviation, standard error or a labelled interval); their definitions remain in Table. Unresolved uncertainty is not plotted. Differences do not establish statistical significance.

Methods and evaluation design

Procedure, tasks and evaluated configurations

Evaluation design

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Protocols

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Baseline coverage

Reference methods help show what a model adds beyond simple controls. We track a null control and a conventional method for each protocol.

0 of 16 active baseline roles have published Rewire measurements in this release. Measurements on a selected protocol do not establish coverage of an entire suite.

Baseline status by linked protocol

Protocol coverage CSV · Model evaluation matrix · Source table · Release and checksums

Coverage is derived from release 2026-09-23-2b89723c6dd9. Source citations describe the original records; they do not validate an unreviewed baseline proposal. No results have been generated by this audit.

Run this benchmark

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Run this benchmark

The paper describes MIST CANOPUS data and PubChem candidate retrieval. Rewire has no tested runner for this evaluation. Exact split manifest, fitted checkpoints and comparator execution provenance remain unresolved.

A maintained rewire runner has not been verified for this benchmark. Check data access, weights, licences, dependencies and hardware in the linked official documentation; requirements have not been fully extracted.

dreams: Journal full-text XML · Methods: Molecular fingerprint prediction
Strengths, limitations and unresolved questions

Evidence

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Evidence table

Inspect claims, sources and review details

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One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

0 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-09-23-2b89723c6dd9
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Sources and history

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

1 source records and release historyDownload this release
Technical metadata and extraction receipts

Stable ID: dreams-2025-mist-canopus-retrieval

areas
metabolomics
source locator
Extended Data Table 1; Methods: Molecular fingerprint prediction
run documentation
record id: dreams-2025-mist-canopus-retrieval; status: source_reviewed_not_executed; source ids: evidence-official-116050b81d03a38e3b6f; source locator: Methods: Molecular fingerprint prediction; summary: The paper describes MIST CANOPUS data and PubChem candidate retrieval. Rewire has no tested runner for this evaluation. Exact split manifest, fitted checkpoints and comparator execution provenance remain unresolved.
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