ATOM3D LBA (ATOM3D split)
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.
Subset and evaluation context
This record describes a particular subset or cohort used in an evaluation. Its results do not describe the full dataset.
Evaluation results
Release 2026-09-17-134cd1815de8 · 15 evaluations · 15 metric rows. Different protocols are not a single leaderboard. Where several source tables report the same metric, the published comparisons above offer a pooled view that names what it does not hold constant.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| 3DCNN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Method: 3DCNNTask: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared errorDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 1.416 rmse Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column(3DCNN) Source checking is not independent reproduction. |
| 3DCNN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Method: 3DCNNTask: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.550 pearson_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column(3DCNN) Source checking is not independent reproduction. |
| 3DCNN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Method: 3DCNNTask: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.553 spearman_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column(3DCNN) Source checking is not independent reproduction. |
| ENN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Method: ENNTask: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared errorDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 1.568 rmse Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column(ENN) Source checking is not independent reproduction. |
| ENN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Method: ENNTask: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.389 pearson_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column(ENN) Source checking is not independent reproduction. |
| ENN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Method: ENNTask: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.408 spearman_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column(ENN) Source checking is not independent reproduction. |
| GNN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Method: GNNTask: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared errorDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 1.601 rmse Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column(GNN) Source checking is not independent reproduction. |
| GNN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Method: GNNTask: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.545 pearson_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column(GNN) Source checking is not independent reproduction. |
| GNN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Method: GNNTask: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.533 spearman_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column(GNN) Source checking is not independent reproduction. |
| [Karimi et al., 2019] on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Configuration: [Karimi et al., 2019]Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared errorDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 1.893 rmse Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column([Karimi et al., 2019]) Source checking is not independent reproduction. |
| [Karimi et al., 2019] on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Configuration: [Karimi et al., 2019]Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.415 pearson_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column([Karimi et al., 2019]) Source checking is not independent reproduction. |
| [Karimi et al., 2019] on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Configuration: [Karimi et al., 2019]Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.426 spearman_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column([Karimi et al., 2019]) Source checking is not independent reproduction. |
| [Öztürk et al., 2018] on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Configuration: [Öztürk et al., 2018]Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared errorDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 1.565 rmse Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LBA RMSE), column([Öztürk et al., 2018]) Source checking is not independent reproduction. |
| [Öztürk et al., 2018] on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Configuration: [Öztürk et al., 2018]Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.573 pearson_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RP), column([Öztürk et al., 2018]) Source checking is not independent reproduction. |
| [Öztürk et al., 2018] on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Configuration: [Öztürk et al., 2018]Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlationDataset subset: ATOM3D LBA (ATOM3D split) Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.574 spearman_r Unit: correlation · Direction: higher | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(glob. RS), column([Öztürk et al., 2018]) Source checking is not 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 |
|---|---|---|
| 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. |
Sources and history
Release 2026-09-17-134cd1815de8 · Record review: source checked
1 source records and release history
- ATOM3D: Tasks On Molecules in Three Dimensions · Original source · Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256
Technical metadata and extraction receipts
Stable ID: atom3d-dataset-atom3d-lba
- areas
- molecular-interactions
- missing metadata
- version: unreported; url: unextracted
Related records
- dataset: 3DCNN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error
- dataset: 3DCNN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation
- dataset: 3DCNN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation
- dataset: ENN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error
- dataset: ENN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation
- dataset: ENN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation
- dataset: GNN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error
- dataset: GNN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation
- dataset: GNN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation
- dataset: [Karimi et al., 2019] on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error
- dataset: [Karimi et al., 2019] on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation
- dataset: [Karimi et al., 2019] on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation
- dataset: [Öztürk et al., 2018] on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error
- dataset: [Öztürk et al., 2018] on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation
- dataset: [Öztürk et al., 2018] on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation