MassSpecGym test fold (MCES-based split); candidates are PubChem structures matched on precursor mass (up to 256 per spectrum).
24 evaluations · 24 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: MIST retrieval with MIST-CF top-1 predicted formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 26.64 (25.53–27.75)% Top-1 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 25.53 to 27.75. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with MIST-CF top-1 predicted formula on MassSpecGym mass-retrieval (Hit rate@1) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF top-1 formula)', column 'Hit rate@1' |
| Configuration: MIST retrieval with MIST-CF top-1 predicted formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@20 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 54.90 (53.69–56.06)% Top-20 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 53.69 to 56.06. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with MIST-CF top-1 predicted formula on MassSpecGym mass-retrieval (Hit rate@20) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-20 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF top-1 formula)', column 'Hit rate@20' |
| Configuration: MIST retrieval with MIST-CF top-1 predicted formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@5 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 38.47 (37.21–39.68)% Top-5 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 37.21 to 39.68. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with MIST-CF top-1 predicted formula on MassSpecGym mass-retrieval (Hit rate@5) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-5 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF top-1 formula)', column 'Hit rate@5' |
| Configuration: MIST retrieval with MIST-CF top-1 predicted formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, MCES@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 16.41 (16.05–16.79) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 16.05 to 16.79. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with MIST-CF top-1 predicted formula on MassSpecGym mass-retrieval (MCES@1) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF top-1 formula)', column 'MCES@1' |
| Configuration: MIST retrieval with the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 51.45 (50.22–52.74)% Top-1 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 50.22 to 52.74. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with the ground-truth formula on MassSpecGym mass-retrieval (Hit rate@1) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (ground-truth formula)', column 'Hit rate@1' |
| Configuration: MIST retrieval with the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@20 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 80.58 (79.59–81.56)% Top-20 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 79.59 to 81.56. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with the ground-truth formula on MassSpecGym mass-retrieval (Hit rate@20) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-20 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (ground-truth formula)', column 'Hit rate@20' |
| Configuration: MIST retrieval with the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@5 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 66.25 (65.12–67.46)% Top-5 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 65.12 to 67.46. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with the ground-truth formula on MassSpecGym mass-retrieval (Hit rate@5) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-5 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (ground-truth formula)', column 'Hit rate@5' |
| Configuration: MIST retrieval with the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, MCES@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 6.98 (6.75–7.21) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 6.75 to 7.21. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceMIST retrieval with the ground-truth formula on MassSpecGym mass-retrieval (MCES@1) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (ground-truth formula)', column 'MCES@1' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on test data only (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 31.39 (30.24–32.52)% Top-1 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 30.24 to 32.52. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF test-only top-1 formula)', column 'Hit rate@1' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on test data only (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@20 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 57.63 (56.35–58.88)% Top-20 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 56.35 to 58.88. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-20 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF test-only top-1 formula)', column 'Hit rate@20' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on test data only (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@5 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 43.32 (42.06–44.51)% Top-5 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 42.06 to 44.51. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-5 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF test-only top-1 formula)', column 'Hit rate@5' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on test data only (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, MCES@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 14.44 (14.10–14.78) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 14.10 to 14.78. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF test-only top-1 formula)', column 'MCES@1' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on train and test data (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 35.15 (34.01–36.30)% Top-1 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 34.01 to 36.30. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF train-test top-1 formula)', column 'Hit rate@1' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on train and test data (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@20 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 62.89 (61.62–64.17)% Top-20 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 61.62 to 64.17. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-20 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF train-test top-1 formula)', column 'Hit rate@20' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on train and test data (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@5 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 47.97 (46.75–49.21)% Top-5 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 46.75 to 49.21. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-5 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF train-test top-1 formula)', column 'Hit rate@5' |
| Configuration: MIST retrieval with top-1 formula from MIST-CF trained on train and test data (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, MCES@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 13.04 (12.71–13.38) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 12.71 to 13.38. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'MIST (MIST-CF train-test top-1 formula)', column 'MCES@1' |
| Configuration: Random ranking among candidates filtered by the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 12.98 (12.15-13.83)% Top-1 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 12.15 to 13.83. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random w/ ground-truth formula', column 'Hit rate@1' |
| Configuration: Random ranking among candidates filtered by the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@20 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 71.33 (70.21-72.44)% Top-20 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 70.21 to 72.44. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-20 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random w/ ground-truth formula', column 'Hit rate@20' |
| Configuration: Random ranking among candidates filtered by the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@5 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 39.09 (37.94-40.31)% Top-5 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 37.94 to 40.31. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-5 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random w/ ground-truth formula', column 'Hit rate@5' |
| Configuration: Random ranking among candidates filtered by the ground-truth formula (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, MCES@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 12.46 (12.28-12.65) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 12.28 to 12.65. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourcelit-otheromics-20261011-msgwild-protocol-mass-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random w/ ground-truth formula', column 'MCES@1' |
| Configuration: Random ranking (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 0.43 (0.29-0.61)% Top-1 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 0.29 to 0.61. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom ranking on MassSpecGym mass-retrieval (Hit rate@1) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random', column 'Hit rate@1' |
| Configuration: Random ranking (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@20 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 7.99 (7.34-8.74)% Top-20 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 7.34 to 8.74. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom ranking on MassSpecGym mass-retrieval (Hit rate@20) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-20 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random', column 'Hit rate@20' |
| Configuration: Random ranking (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, Hit rate@5 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 2.01 (1.68-2.38)% Top-5 accuracy (retrieval) percent · higher Uncertainty: 99.9% CI 1.68 to 2.38. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom ranking on MassSpecGym mass-retrieval (Hit rate@5) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-hit-rate-5 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random', column 'Hit rate@5' |
| Configuration: Random ranking (MassSpecGym in the Wild) | Protocol: MassSpecGym mass-based retrieval, MCES@1 (MassSpecGym in the Wild Table 2) Dataset: MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) | 30.91 (30.50-31.35) Top-1 MCES (retrieval) unitless · lower Uncertainty: 99.9% CI 30.50 to 31.35. Range printed in parentheses after the mean. Appendix 'Confidence Intervals': 99.9% bootstrap interval over 20,000 resamples of the test set. Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceRandom ranking on MassSpecGym mass-retrieval (MCES@1) lit-otheromics-20261011-msgwild-protocol-mass-retrieval-mces-1 Aggregation: Not reported MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery · Table 2, row 'Random', column 'MCES@1' |
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| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Source location Table 2 caption; Section 4.3 Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 2 caption; Section 4.3 Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Split Test fold Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 2 caption; Section 4.3 Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Version MassSpecGym as used in each cited work; corrected rows use uniform RDKit canonicalization (MassSpecGym v1.5) Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 2 caption; Section 4.3 Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Description MassSpecGym test fold (MCES-based split); candidates are PubChem structures matched on precursor mass (up to 256 per spectrum). Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 2 caption; Section 4.3 Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Name MassSpecGym test fold, mass-based retrieval candidates (MassSpecGym in the Wild) Context-only references | MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery Table 2 caption; Section 4.3 Version: arXiv:2606.19624v1 (submitted 2026-06-17), arXiv HTML rendering | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Release 2026-10-23-5347695500ed · Record review: source checked
Stable ID: lit-otheromics-20261011-msgwild-data-mass-retrieval