ATOM3D LEP-AUROC: Ligand efficacy prediction
Ligand efficacy prediction. Scored with AUROC on ATOM3D LEP. Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed.
Overview
Ligand efficacy prediction. Scored with AUROC on ATOM3D LEP. Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed.
Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.
Results
Each comparison retains its reviewed evaluation scope, dataset and metric. Results are shown without a pooled ranking.
ATOM3D LEP-AUROC: Ligand efficacy prediction
auroc (fraction) · Higher values are better.
ATOM3D LEP-AUROC: Ligand efficacy prediction · ATOM3D LEP (ATOM3D split)
Evidence origin: Author-reported evaluation.
ATOM3D: Tasks On Molecules in Three Dimensions · Table 5, row(LEP AUROC)- The paper marks some runs with an asterisk to say their training data differed, though the splitting criteria were the same.
Comparison details and limitations
Every method ATOM3D reports on Ligand efficacy prediction, scored with AUROC on ATOM3D LEP.
- Author-reported numbers, source checked but not independently reproduced.
- MAE and RMSE are errors, better when lower. The other metrics are better when higher.
- Comparison methods are named by the citation the table prints; the paper's text says which method each is.
Automated source review: 2026-09-18. Numerical source review does not establish independent reproduction.
Dots show point estimates. Whiskers show only explicitly defined uncertainty (standard deviation, standard error or a labelled interval); their definitions remain in Table. Unresolved uncertainty is not plotted. Differences do not establish statistical significance.
Showing 4 of 4 matching rows.
Methods and evaluation design
Procedure, tasks and evaluated configurations
Evaluation design
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Benchmarks
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Recorded evaluations
Each evaluation records what was tested and under which conditions.
Run instructions
No runnable recipe has been reviewed for this task. Dataset access, model requirements, licences and compute requirements must be checked against its sources before execution.
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Strengths, limitations and unresolved questions
Evidence
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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.
1 evidence row matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Relationship: part of discovery-benchmark-atom3d Individual claims | ATOM3D: Tasks On Molecules in Three Dimensions Table 5, row(LEP AUROC) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | source checked automated source review · 2026-09-18 Audit detailsPrimary-source transcription with no human sign-off and no independent reproduction. Field: Claim: atom3d-association-lep-auroc Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
View linked audit checks and correction history
Release 2026-09-29-06401fd5b220 · 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-task-lep-auroc
- areas
- molecular-interactions
- tasks
- Ligand efficacy prediction
- metric
- AUROC
- metric direction
- higher
- dataset
- ATOM3D LEP
- protocol
- Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed.
- source locator
- Table 5, row(LEP AUROC)
- comparison panels
- id: atom3d-panel-lep-auroc; title: ATOM3D LEP-AUROC: Ligand efficacy prediction; protocol id: atom3d-task-lep-auroc; dataset id: atom3d-dataset-atom3d-lep; metric: auroc; unit: fraction; direction: higher; result ids: atom3d-result-3dcnn-lep-auroc-auroc; atom3d-result-gnn-lep-auroc-auroc; atom3d-result-enn-lep-auroc-auroc; atom3d-result-zt-rk-et-al-2018-lep-auroc-auroc; source ids: evidence-expansion-atom3d-92656c20; source locator: Table 5, row(LEP AUROC); context: Every method ATOM3D reports on Ligand efficacy prediction, scored with AUROC on ATOM3D LEP.; caveats: Author-reported numbers, source checked but not independently reproduced.; MAE and RMSE are errors, better when lower. The other metrics are better when higher.; Comparison methods are named by the citation the table prints; the paper's text says which method each is.; The paper marks some runs with an asterisk to say their training data differed, though the splitting criteria were the same.; review: method: automated_source_review; date: 2026-09-18
Related records
- part of: ATOM3D
- subject: ATOM3D LEP-AUROC: part of discovery-benchmark-atom3d
- benchmark: 3DCNN on ATOM3D LEP-AUROC: Ligand efficacy prediction
- benchmark: ENN on ATOM3D LEP-AUROC: Ligand efficacy prediction
- benchmark: GNN on ATOM3D LEP-AUROC: Ligand efficacy prediction
- benchmark: DeepDTA (ATOM3D baseline) on ATOM3D LEP-AUROC: Ligand efficacy prediction