Published comparison transcribed from the pinned source; not reproduced.
1 evaluation · 6 results. Different protocols are not a single leaderboard.
Protocol: Public FEP benchmark, FEP+ accuracy against experiment · Dataset: Curated public FEP benchmark compounds (Ross et al. 2023)
Sorted by Kendall tau (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.
| Tested configuration | Kendall tau (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) | MAE (edgewise mean unsigned error, weighted mean over FEP graphs, weight equal to edge count) | MAE (pairwise mean unsigned error, weighted mean over series, weight equal to compound count) | R² (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) | RMSE (edgewise, weighted mean over FEP graphs, weight equal to edge count) | RMSE (pairwise, weighted mean over series, weight equal to compound count) |
|---|---|---|---|---|---|---|
| FEP+ with per-system manual protocol adjustmentEvaluation | 0.51 [0.48, 0.55] | 0.91 [0.84, 0.98] | 0.98 [0.91, 1.05] | 0.56 [0.51, 0.60] | 1.17 [1.08, 1.25] | 1.25 [1.17, 1.33] |
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: FEP+ with per-system manual protocol adjustment | Protocol: Public FEP benchmark, FEP+ accuracy against experiment Dataset: Curated public FEP benchmark compounds (Ross et al. 2023) | 0.91 [0.84, 0.98] MAE (edgewise mean unsigned error, weighted mean over FEP graphs, weight equal to edge count) kilocalorie-per-mole · lower Uncertainty: 95% CI 0.84 to 0.98. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFEP+ on the curated public FEP benchmark uc-leadopt-20261022-protocol-ross-fep-plus Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Edgewise MUE (kcal mol−1)", column "FEP+ benchmark" |
| Configuration: FEP+ with per-system manual protocol adjustment | Protocol: Public FEP benchmark, FEP+ accuracy against experiment Dataset: Curated public FEP benchmark compounds (Ross et al. 2023) | 1.17 [1.08, 1.25] RMSE (edgewise, weighted mean over FEP graphs, weight equal to edge count) kilocalorie-per-mole · lower Uncertainty: 95% CI 1.08 to 1.25. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFEP+ on the curated public FEP benchmark uc-leadopt-20261022-protocol-ross-fep-plus Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Edgewise RMSE (kcal mol−1)", column "FEP+ benchmark" |
| Configuration: FEP+ with per-system manual protocol adjustment | Protocol: Public FEP benchmark, FEP+ accuracy against experiment Dataset: Curated public FEP benchmark compounds (Ross et al. 2023) | 0.51 [0.48, 0.55] Kendall tau (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) unitless · higher Uncertainty: 95% CI 0.48 to 0.55. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFEP+ on the curated public FEP benchmark uc-leadopt-20261022-protocol-ross-fep-plus Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Kendall τ", column "FEP+ benchmark" |
| Configuration: FEP+ with per-system manual protocol adjustment | Protocol: Public FEP benchmark, FEP+ accuracy against experiment Dataset: Curated public FEP benchmark compounds (Ross et al. 2023) | 0.98 [0.91, 1.05] MAE (pairwise mean unsigned error, weighted mean over series, weight equal to compound count) kilocalorie-per-mole · lower Uncertainty: 95% CI 0.91 to 1.05. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFEP+ on the curated public FEP benchmark uc-leadopt-20261022-protocol-ross-fep-plus Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Pairwise MUE (kcal mol−1)", column "FEP+ benchmark" |
| Configuration: FEP+ with per-system manual protocol adjustment | Protocol: Public FEP benchmark, FEP+ accuracy against experiment Dataset: Curated public FEP benchmark compounds (Ross et al. 2023) | 1.25 [1.17, 1.33] RMSE (pairwise, weighted mean over series, weight equal to compound count) kilocalorie-per-mole · lower Uncertainty: 95% CI 1.17 to 1.33. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFEP+ on the curated public FEP benchmark uc-leadopt-20261022-protocol-ross-fep-plus Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "Pairwise RMSE (kcal mol−1)", column "FEP+ benchmark" |
| Configuration: FEP+ with per-system manual protocol adjustment | Protocol: Public FEP benchmark, FEP+ accuracy against experiment Dataset: Curated public FEP benchmark compounds (Ross et al. 2023) | 0.56 [0.51, 0.60] R² (of the cycle-closure-corrected absolute free energies, weighted mean over series, weight equal to compound count) unitless · higher Uncertainty: 95% CI 0.51 to 0.60. 95% confidence interval from bootstrap sampling over the pairs of experimental series or FEP+ graphs (Table 3 legend) Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFEP+ on the curated public FEP benchmark uc-leadopt-20261022-protocol-ross-fep-plus Aggregation: Not reported The maximal and current accuracy of rigorous protein-ligand binding free energy calculations · Table 3, row "R2", column "FEP+ benchmark" |
Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.
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Public FEP benchmark, FEP+ accuracy against experiment
Metadata review: source checked. Unreported conditions prevent automatic comparisons.
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18 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Comparison: adaptation Protocol adjusted by hand per system after seeing the error against experiment Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: aggregation Weighted average over FEP graphs; the weight is the number of compounds in the graph for the pairwise, R2 and Kendall tau metrics and the number of edges for the edgewise errors Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: budget Not reported Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: dataset version As curated for Ross et al. 2023 Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: inputs Curated protein structures and congeneric ligand series with measured affinities Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: metric implementation Pairwise errors over every ligand pair in a graph; edgewise errors over the graph's edges; R2 and Kendall tau of the cycle-closure-corrected absolute free energies (Methods, 'Accuracy metrics') Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: population 1,237 compounds over more than 50 proteins in congeneric series Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: protocol id uc-leadopt-20261022-protocol-ross-fep-plus Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: split Whole collection; the assessed workflow is not trained Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Origin author_reported Context-only references | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations Table 3, column 'FEP+ benchmark' Version: Communications Chemistry 6:222 (2023); Europe PMC full-text XML snapshot PMC10576784 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
Stable ID: uc-leadopt-20261022-eval-ross-t3-fep-plus