Dataset subset

ATOM3D LEP (ATOM3D split)

The split of ATOM3D LEP 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 · 4 evaluations · 4 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.

Evaluation setupMetricEvidence origin

Results grouped by the exact reported evaluation
Metric and finding	Coverage and uncertainty	Evidence
3DCNN on ATOM3D LEP-AUROC: Ligand efficacy prediction Method: 3DCNNTask: ATOM3D LEP-AUROC: Ligand efficacy predictionDataset subset: ATOM3D LEP (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
0.589 auroc Unit: fraction · Direction: higher	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LEP AUROC), column(3DCNN) Source checking is not independent reproduction.
ENN on ATOM3D LEP-AUROC: Ligand efficacy prediction Method: ENNTask: ATOM3D LEP-AUROC: Ligand efficacy predictionDataset subset: ATOM3D LEP (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
0.663 auroc Unit: fraction · Direction: higher	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LEP AUROC), column(ENN) Source checking is not independent reproduction.
GNN on ATOM3D LEP-AUROC: Ligand efficacy prediction Method: GNNTask: ATOM3D LEP-AUROC: Ligand efficacy predictionDataset subset: ATOM3D LEP (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
0.681 auroc Unit: fraction · Direction: higher	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LEP AUROC), column(GNN) Source checking is not independent reproduction.
[Öztürk et al., 2018] on ATOM3D LEP-AUROC: Ligand efficacy prediction Configuration: [Öztürk et al., 2018]Task: ATOM3D LEP-AUROC: Ligand efficacy predictionDataset subset: ATOM3D LEP (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
0.696 auroc Unit: fraction · Direction: higher	Uncertainty: Not reported Scored: Not reported · Eligible: Not reported	source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LEP AUROC), 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

Claims, original sources and review scope · Release 2026-09-17-134cd1815de8
Property and statement	Original source and location	Review and provenance
description The split of ATOM3D LEP 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 Original source ↗ No field-specific location recorded Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 Retrieved: 2026-09-17T08:06:28.182997+00:00	not individually reviewed No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `92656c20a15311c32bed9edc7f465bb26eb30338f40324fe43bec4b1fc6a7890` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
name ATOM3D LEP (ATOM3D split) Context-only references	ATOM3D: Tasks On Molecules in Three Dimensions Original source ↗ No field-specific location recorded Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 Retrieved: 2026-09-17T08:06:28.182997+00:00	not individually reviewed No individual claim review recorded Audit details Field: `name` Source artifact SHA-256: `92656c20a15311c32bed9edc7f465bb26eb30338f40324fe43bec4b1fc6a7890` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact

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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

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Technical metadata and extraction receipts

Stable ID: atom3d-dataset-atom3d-lep

areas: molecular-interactions
missing metadata: version: unreported; url: unextracted

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