Strengths and considerations
No source-reviewed explanatory claims are recorded here yet.
Configuration
FFN Fingerprint (formula)
FFN Fingerprint as evaluated in the cited study. MassSpecGym spectrum simulation: molecule and measurement-condition input; formula-constrained retrieval candidates
Sources
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Cosine similarityOverview
Key specifications have not been extracted for this record. See the linked evaluation and sources for the reported setup.
limited source coverage · Automated source review, 2026-09-17. All specifications and missing details
Evaluations and results
1 evaluation · 5 results. Different protocols are not a single leaderboard.
Filter evaluations
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: FFN Fingerprint (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | - Jensen-Shannon similarity dimensionless · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (formula): MassSpecGym · formula 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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Jensen-Shannon similarity |
| Configuration: FFN Fingerprint (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | 22.70 (21.32-24.12)% Hit rate @5 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 21.32; upper: 24.12 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (formula): MassSpecGym · formula 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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Hit rate @5 |
| Configuration: FFN Fingerprint (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | 44.12 (42.51-45.75)% Hit rate @20 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 42.51; upper: 45.75 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (formula): MassSpecGym · formula 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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Hit rate @20 |
| Configuration: FFN Fingerprint (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | - Cosine similarity dimensionless · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (formula): MassSpecGym · formula 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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Cosine similarity |
| Configuration: FFN Fingerprint (formula) | Protocol: MassSpecGym · formula (MassSpecGym Spectrum simulation) Dataset: MassSpecGym · formula | 7.62 (6.77-8.54)% Hit rate @1 percent · higher Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 6.77; upper: 8.54 Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFFN Fingerprint (formula): MassSpecGym · formula 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 Aggregation: Not reported MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Hit rate @1 |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
Use this model
How it works, versions and access
How it works
Evaluation in this paper
MassSpecGym spectrum simulation: molecule and measurement-condition input; formula-constrained retrieval candidates
Sources
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 4, bonus formula challenge, FFN Fingerprint, Cosine similarityStrengths, limitations and unresolved questions
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-874fe7ed70b398ceaaSpecifications
Inputs, training, access and other details
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.
| Property | Description and evidence |
|---|---|
| Model type | Not extracted or verified for this record. |
| Inputs | Not extracted or verified for this record. |
| Outputs | Not extracted or verified for this record. |
| Parameters | Not extracted or verified for this record. |
| Known versions | Not extracted or verified for this record. |
| Training data | Not extracted or verified for this record. |
| Context limits | Not extracted or verified for this record. |
| Access | Not extracted or verified for this record. |
| Code licence | Not extracted or verified for this record. |
| Weights licence | Not extracted or verified for this record. |
Evidence
Source checking verifies the cited claim or transcription. It does not establish independent reproduction.
Evidence table
Inspect claims, sources and review details
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; formula-constrained retrieval candidates Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4, bonus formula 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; formula-constrained retrieval candidates Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 4, bonus formula 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
View linked audit checks and correction history
Release 2026-09-29-06401fd5b220 · Record review: needs review
1 source records and release history
- MassSpecGym: A benchmark for the discovery and identification of molecules · Original source · 2410.23326v1
Technical metadata and extraction receipts
Stable ID: paper-model-874fe7ed70b398ceaa
- areas
- metabolomics
- entity level
- method
- configuration type
- reported_configuration
- version
- MassSpecGym spectrum simulation: molecule and measurement-condition input; formula-constrained 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, bonus formula 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.