Strengths and considerations
No source-reviewed explanatory claims are recorded here yet.
Protocol
MassSpecGym · formula (MassSpecGym De novo molecule generation)
MassSpecGym · formula · Table 2. Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2: Top-1 accuracy, formulaAt 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
Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2: Top-1 accuracy, formulaEvaluation design
Benchmarks bring together tasks and protocols. A task describes the biological question; a protocol defines a particular test.
Benchmarks
Tasks
These source-backed links do not make different protocols or scores interchangeable.
Recorded evaluations
Each evaluation records what was tested and under which conditions.
Published comparisons
Explore the results reported under one evaluation protocol. Each figure keeps its source, dataset and metric together; it is not a ranking across studies.
MassSpecGym · formula · Table 2
Top-1 accuracy (fraction) · Higher values are better for this metric.
Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
- SMILES Transformer (formula) · Configuration · Author-reported evaluation0.00
- SELFIES Transformer (formula) · Configuration · Author-reported evaluation0.00
- Random chemical generation (formula) · Configuration · Author-reported evaluation0.00
Source order is preserved. Plotted marks show point estimates; uncertainty, where reported, is retained in the printed values and table. Differences do not establish statistical significance.
MassSpecGym: A benchmark for the discovery and identification of molecules · Table 2: Top-1 accuracy, formulaValues, uncertainty and evidence
| Tested entity | Printed value | Uncertainty | Evidence |
|---|---|---|---|
| SMILES Transformer (formula) · Configuration | 0.00 fraction | Not reported | Author-reported evaluation · source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracy |
| SELFIES Transformer (formula) · Configuration | 0.00 fraction | Not reported | Author-reported evaluation · source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-1 accuracy |
| Random chemical generation (formula) · Configuration | 0.00 fraction | Not reported | Author-reported evaluation · source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-1 accuracy |
Scope and limitations
- Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.
- Zero generation accuracy is a reported result, not missingness.
- No checkpoint revision inferred from method name.
- Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.
- Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.
Source transcription and grouping reviewed by automated source review on 2026-09-17. These experiments were not independently reproduced by rewire.
Tested entities and results
Release 2026-09-17-d277315f7d76 · 3 evaluations · 18 metric rows. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| Random chemical generation (formula): MassSpecGym · formula Configuration: Random chemical generation (formula)Protocol: MassSpecGym · formula (MassSpecGym De novo molecule generation)Dataset: MassSpecGym · formula Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Author-reported evaluation · Evaluation metadata: needs review | ||
| 18.25 (18.14-18.35) Top-10 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 18.14; upper: 18.35 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-10 MCES Source checking is not independent reproduction. |
| 0.00 Top-10 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-10 accuracy Source checking is not independent reproduction. |
| 21.11 (20.97-21.26) Top-1 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 20.97; upper: 21.26 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-1 MCES Source checking is not independent reproduction. |
| 0.11 (0.11 - 0.11) Top-10 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.11; upper: 0.11 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-10 Tanimoto Source checking is not independent reproduction. |
| 0.00 Top-1 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-1 accuracy Source checking is not independent reproduction. |
| 0.08 (0.08 - 0.08) Top-1 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.08; upper: 0.08 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, Random chemical generation, Top-1 Tanimoto Source checking is not independent reproduction. |
| SMILES Transformer (formula): MassSpecGym · formula Configuration: SMILES Transformer (formula)Protocol: MassSpecGym · formula (MassSpecGym De novo molecule generation)Dataset: MassSpecGym · formula Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Author-reported evaluation · Evaluation metadata: needs review | ||
| 0.03 (0.03 - 0.04) Top-1 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.03; upper: 0.04 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 Tanimoto Source checking is not independent reproduction. |
| 0.10 (0.09 - 0.10) Top-10 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.09; upper: 0.10 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-10 Tanimoto Source checking is not independent reproduction. |
| 0.00 Top-10 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-10 accuracy Source checking is not independent reproduction. |
| 79.39 (78.64-80.08) Top-1 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 78.64; upper: 80.08 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 MCES Source checking is not independent reproduction. |
| 52.13 (51.45-52.81) Top-10 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 51.45; upper: 52.81 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-10 MCES Source checking is not independent reproduction. |
| 0.00 Top-1 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SMILES Transformer, Top-1 accuracy Source checking is not independent reproduction. |
| SELFIES Transformer (formula): MassSpecGym · formula Configuration: SELFIES Transformer (formula)Protocol: MassSpecGym · formula (MassSpecGym De novo molecule generation)Dataset: MassSpecGym · formula Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Author-reported evaluation · Evaluation metadata: needs review | ||
| 26.87 (26.66-27.11) Top-10 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 26.66; upper: 27.11 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-10 MCES Source checking is not independent reproduction. |
| 0.00 Top-10 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-10 accuracy Source checking is not independent reproduction. |
| 0.08 (0.08 - 0.08) Top-1 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.08; upper: 0.08 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-1 Tanimoto Source checking is not independent reproduction. |
| 0.13 (0.13 - 0.13) Top-10 Tanimoto Unit: dimensionless · Direction: higher | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 0.13; upper: 0.13 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-10 Tanimoto Source checking is not independent reproduction. |
| 0.00 Top-1 accuracy Unit: fraction · Direction: higher | Uncertainty: unreported Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-1 accuracy Source checking is not independent reproduction. |
| 38.88 (38.57-39.20) Top-1 MCES Unit: edge-edit distance · Direction: lower | Uncertainty: type: bootstrap confidence interval; level: 0.999; resamples: 20000; lower: 38.57; upper: 39.20 Scored: Not reported · Eligible: Not reported | source checkedMassSpecGym: A benchmark for the discovery and identification of molecules · Table 2, bonus formula challenge, SELFIES Transformer, Top-1 MCES Source checking is not independent reproduction. |
Papers and result coverage
Last literature check: 2026-09-17. Primary-source discovery and table/protocol screening; source checked is not independently reproduced. Raw acquisitions not automatically numerical publication approval.
| Paper or primary resource | Version | Reference |
|---|---|---|
| MassSpecGym: A benchmark for the discovery and identification of molecules | 2410.23326v1 | Read source |
What is still missing
- Independent batch review before import; preserve existing observation identities.
Search and extraction details
complete comparison tables extracted pending publication review
Searches
- MassSpecGym 2410.23326 benchmark results Table 1 Table 2
Evidence locations
- Table 2: Top-1 accuracy, formula
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-protocol-5d42ac5481b1c071e4Evidence 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.
4 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Evaluation in this paper Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, formula 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 MassSpecGym · formula · Table 2. Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, formula 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. |
| Relationship: evaluates task discovery-benchmark-massspecgym-de-novo-molecule-generation Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, formula Version: 2410.23326v1 | source checked automated source review · 2026-09-17 Audit detailsField: Claim: paper-claim-532dde31dd40033fc0 Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: part of discovery-benchmark-massspecgym Individual claims | MassSpecGym: A benchmark for the discovery and identification of molecules Table 2: Top-1 accuracy, formula Version: 2410.23326v1 | source checked automated source review · 2026-09-17 Audit detailsField: Claim: paper-claim-eb82e8a650ec878253 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-protocol-5d42ac5481b1c071e4
- areas
- metabolomics
- entity level
- protocol
- protocol
- Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split
- comparison panels
- id: part2-massspecgym-table2-c5487be6c0; title: MassSpecGym · formula · Table 2; protocol id: paper-protocol-5d42ac5481b1c071e4; dataset id: paper-dataset-3f9a5b3d0316153887; metric: Top-1 accuracy; unit: fraction; direction: higher; result ids: paper-result-cb2bbb66e78675cc68; paper-result-cedb7d744e7a1a1270; paper-result-52e51c1dd59d05f572; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-1 accuracy, formula; context: Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; caveats: Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.; Zero generation accuracy is a reported result, not missingness.; No checkpoint revision inferred from method name.; Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.; Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.; review: method: automated_source_review; date: 2026-09-17; id: part2-massspecgym-table2-eef6fb998a; title: MassSpecGym · formula · Table 2; protocol id: paper-protocol-5d42ac5481b1c071e4; dataset id: paper-dataset-3f9a5b3d0316153887; metric: Top-1 MCES; unit: edge-edit distance; direction: lower; result ids: paper-result-a3823cbc55713c1741; paper-result-f9e0659ed6de1857f1; paper-result-38f0c179e79c4c9dac; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-1 MCES, formula; context: Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; caveats: Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.; Zero generation accuracy is a reported result, not missingness.; No checkpoint revision inferred from method name.; Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.; Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.; review: method: automated_source_review; date: 2026-09-17; id: part2-massspecgym-table2-78affa9e01; title: MassSpecGym · formula · Table 2; protocol id: paper-protocol-5d42ac5481b1c071e4; dataset id: paper-dataset-3f9a5b3d0316153887; metric: Top-1 Tanimoto; unit: dimensionless; direction: higher; result ids: paper-result-0ac9b7767e0fd6ca67; paper-result-7f9cce726b4019f851; paper-result-96030a32c14aaf11c3; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-1 Tanimoto, formula; context: Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; caveats: Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.; Zero generation accuracy is a reported result, not missingness.; No checkpoint revision inferred from method name.; Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.; Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.; review: method: automated_source_review; date: 2026-09-17; id: part2-massspecgym-table2-daa1fccabf; title: MassSpecGym · formula · Table 2; protocol id: paper-protocol-5d42ac5481b1c071e4; dataset id: paper-dataset-3f9a5b3d0316153887; metric: Top-10 accuracy; unit: fraction; direction: higher; result ids: paper-result-57c8c3eaa6c96fd115; paper-result-252d625fb1507235e2; paper-result-23eb570af16987191b; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-10 accuracy, formula; context: Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; caveats: Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.; Zero generation accuracy is a reported result, not missingness.; No checkpoint revision inferred from method name.; Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.; Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.; review: method: automated_source_review; date: 2026-09-17; id: part2-massspecgym-table2-c877ae5cd5; title: MassSpecGym · formula · Table 2; protocol id: paper-protocol-5d42ac5481b1c071e4; dataset id: paper-dataset-3f9a5b3d0316153887; metric: Top-10 MCES; unit: edge-edit distance; direction: lower; result ids: paper-result-b288a91a9b8d3c0ac3; paper-result-0cba6df8abf3e80c3e; paper-result-041cb47a464089a409; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-10 MCES, formula; context: Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; caveats: Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.; Zero generation accuracy is a reported result, not missingness.; No checkpoint revision inferred from method name.; Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.; Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.; review: method: automated_source_review; date: 2026-09-17; id: part2-massspecgym-table2-c39edfb769; title: MassSpecGym · formula · Table 2; protocol id: paper-protocol-5d42ac5481b1c071e4; dataset id: paper-dataset-3f9a5b3d0316153887; metric: Top-10 Tanimoto; unit: dimensionless; direction: higher; result ids: paper-result-20160e960ae3bce164; paper-result-cc841777ec02cbc26d; paper-result-50fe2681b8dc27e6a7; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-10 Tanimoto, formula; context: Generate candidate molecules from an input spectrum. Compare within the same main/formula challenge and metric. Main random generation uses precursor mass; the Transformer consumes the spectrum. MCES single-linkage molecular clustering at threshold 10; fixed held-out test split; caveats: Source metric equations define hit rates as fractions, while table values use percentage scale; recorded values are not rescaled.; Zero generation accuracy is a reported result, not missingness.; No checkpoint revision inferred from method name.; Bootstrap CIs reflect resampling of this test set; not independently reproduced and not seed standard deviations.; Full table retained, including weaker/random methods and unavailable formula-simulation similarity cells.; review: method: automated_source_review; date: 2026-09-17
- benchmark research
- review date: 2026-09-17; status: complete_comparison_tables_extracted_pending_publication_review; primary sources: part2-massspecgym-arxiv-v1; inspected locators: Table 2: Top-1 accuracy, formula; searched queries: MassSpecGym 2410.23326 benchmark results Table 1 Table 2; gaps: Independent batch review before import; preserve existing observation identities.; claim scope: Primary-source discovery and table/protocol screening; source checked is not independently reproduced. Raw acquisitions not automatically numerical publication approval.
- legacy kinds
- benchmark
- entity classification
- review date: 2026-09-17; rationale: The source-backed record identifies a specified evaluated procedure and its dataset/split/scoring context. Classify it as a protocol while preserving version and comparison restrictions.; source ids: part2-massspecgym-arxiv-v1; source locator: Table 2: Top-1 accuracy, formula; ambiguities: None recorded
Related records
- evaluates task: MassSpecGym De novo molecule generation
- part of: MassSpecGym
- subject: MassSpecGym · formula (MassSpecGym De novo molecule generation): links:evaluates_task:discovery-benchmark-massspecgym-de-novo-molecule-generation
- subject: MassSpecGym · formula (MassSpecGym De novo molecule generation): links:part_of:discovery-benchmark-massspecgym
- benchmark: SMILES Transformer (formula): MassSpecGym · formula
- benchmark: Random chemical generation (formula): MassSpecGym · formula
- benchmark: SELFIES Transformer (formula): MassSpecGym · formula