The split of ATOM3D LBA that ATOM3D evaluated on. The upstream dataset release is not catalogued here, so no claim is made that this matches its original splits.
15 evaluations · 15 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Method: 3DCNN | Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Dataset subset: ATOM3D LBA (ATOM3D split) | 1.42 RMSE unit-unreported · lower Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and source3DCNN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column(3DCNN) |
| Method: 3DCNN | Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.55 Pearson unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and source3DCNN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column(3DCNN) |
| Method: 3DCNN | Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.553 Spearman unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and source3DCNN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column(3DCNN) |
| Method: ENN | Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Dataset subset: ATOM3D LBA (ATOM3D split) | 1.57 RMSE unit-unreported · lower Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column(ENN) |
| Method: ENN | Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.389 Pearson unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column(ENN) |
| Method: ENN | Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.408 Spearman unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column(ENN) |
| Method: GNN | Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Dataset subset: ATOM3D LBA (ATOM3D split) | 1.6 RMSE unit-unreported · lower Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column(GNN) |
| Method: GNN | Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.545 Pearson unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column(GNN) |
| Method: GNN | Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.533 Spearman unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column(GNN) |
| Configuration: DeepAffinity (unified RNN/RNN-CNN; DSSP-derived SPS) (cited as [Karimi et al., 2019]) | Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Dataset subset: ATOM3D LBA (ATOM3D split) | 1.89 RMSE unit-unreported · lower Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceTrained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column([Karimi et al., 2019]) |
| Configuration: DeepAffinity (unified RNN/RNN-CNN; DSSP-derived SPS) (cited as [Karimi et al., 2019]) | Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.415 Pearson unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceTrained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column([Karimi et al., 2019]) |
| Configuration: DeepAffinity (unified RNN/RNN-CNN; DSSP-derived SPS) (cited as [Karimi et al., 2019]) | Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.426 Spearman unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceTrained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column([Karimi et al., 2019]) |
| Configuration: DeepDTA (ATOM3D baseline) (cited as [Öztürk et al., 2018]) | Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Dataset subset: ATOM3D LBA (ATOM3D split) | 1.56 RMSE unit-unreported · lower Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepDTA (ATOM3D baseline) on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column([Öztürk et al., 2018]) |
| Configuration: DeepDTA (ATOM3D baseline) (cited as [Öztürk et al., 2018]) | Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.573 Pearson unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepDTA (ATOM3D baseline) on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column([Öztürk et al., 2018]) |
| Configuration: DeepDTA (ATOM3D baseline) (cited as [Öztürk et al., 2018]) | Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.574 Spearman unitless · higher Uncertainty: Not yet extracted Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceDeepDTA (ATOM3D baseline) on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Aggregation: Not reported ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column([Öztürk et al., 2018]) |
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2 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Description The split of ATOM3D LBA that ATOM3D evaluated on. The upstream dataset release is not catalogued here, so no claim is made that this matches its original splits. Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions No field-specific location recorded Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Name ATOM3D LBA (ATOM3D split) Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions No field-specific location recorded Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Release 2026-11-02-a7f03c9e55a5 · Record review: source checked
Stable ID: atom3d-dataset-atom3d-lba