Strengths and considerations
No source-reviewed explanatory claims are recorded here yet.
Configuration
FFN Fingerprint (main)
FFN Fingerprint as evaluated in the cited study. MassSpecGym spectrum simulation: molecule and measurement-condition input; main retrieval candidates
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Cosine similarityAt a glance
Explanatory profile: limited source coverage · Automated source review, 2026-09-17. Review applies to the cited claims; unresolved fields are listed below. Numerical results retain their own review status.
How it works
Evaluation in this paper
MassSpecGym spectrum simulation: molecule and measurement-condition input; main retrieval candidates
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Cosine similarityEvaluations and results
Release 2026-09-17-d277315f7d76 · 1 evaluation · 5 metric rows. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| FFN Fingerprint (main): MassSpecGym · main Configuration: FFN Fingerprint (main)Protocol: MassSpecGym · main (MassSpecGym Spectrum simulation)Dataset: MassSpecGym · main Predict a spectrum from a molecule under measurement conditions. Metadata-complete simulation subset; simulation-derived retrieval is distinct from direct molecule retrieval in Table 3. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Author-reported evaluation · Evaluation metadata: needs review | ||
| 8.44 (7.56-9.34)% Hit rate @1 Unit: percent · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 7.56; upper: 9.34 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Hit rate @1 Source checking is not independent reproduction. |
| 0.48 (0.47-0.48) Jensen-Shannon similarity Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.47; upper: 0.48 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Jensen-Shannon similarity Source checking is not independent reproduction. |
| 38.57 (36.99-40.23)% Hit rate @20 Unit: percent · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 36.99; upper: 40.23 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Hit rate @20 Source checking is not independent reproduction. |
| 21.43 (20.10-22.79)% Hit rate @5 Unit: percent · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 20.10; upper: 22.79 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Hit rate @5 Source checking is not independent reproduction. |
| 0.25 (0.24-0.26) Cosine similarity Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.24; upper: 0.26 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, main challenge, FFN Fingerprint, Cosine similarity Source checking is not independent reproduction. |
Strengths and limitations
Limitations and conditions
No source-reviewed explanatory claims are recorded here yet.
Profile review details
Primary-source transcription and separate automated review. No human sign-off or experimental reproduction.
Stable record: paper-model-5dbf3293d4c168e143Evidence table
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 |
|---|---|---|
| Evaluation in this paper MassSpecGym spectrum simulation: molecule and measurement-condition input; main retrieval candidates Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4, main challenge, FFN Fingerprint, Cosine similarity Version: 2410.23326v1 | source checked automated source review · 2026-09-17 Audit detailsPrimary-source transcription and separate automated review. No human sign-off or experimental reproduction. Field: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Introduction FFN Fingerprint as evaluated in the cited study. MassSpecGym spectrum simulation: molecule and measurement-condition input; main retrieval candidates Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4, main challenge, FFN Fingerprint, Cosine similarity Version: 2410.23326v1 | source checked automated source review · 2026-09-17 Audit detailsPrimary-source transcription and separate automated review. No human sign-off or experimental reproduction. Field: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
Release 2026-09-17-d277315f7d76 · Record review: needs review
- MassSpecGym: A benchmark for the discovery and identification of molecules · Original source · 2410.23326v1
Technical metadata and extraction receipts
Stable ID: paper-model-5dbf3293d4c168e143
- areas
- metabolomics
- entity level
- method
- configuration type
- reported_configuration
- version
- MassSpecGym spectrum simulation: molecule and measurement-condition input; main retrieval candidates
- legacy kinds
- model
- entity classification
- review date: 2026-09-17; rationale: This source-scoped entry preserves the method/configuration actually named in an evaluation. It is neither a global family identity nor proof of an immutable checkpoint; the linked evaluation retains adaptation, fitting and scoring details.; source ids: part2-massspecgym-arxiv-v1; source locator: Table 4, main challenge, FFN Fingerprint, Cosine similarity; ambiguities: Configuration means the source-labelled evaluated identity. It does not establish missing checkpoint hashes, default settings or equivalence to same-named records in other papers.