ATOM3D evaluation of GNN on Small molecule properties, atomization energy, scored with MAE.
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1 evaluation · 1 result. Different protocols are not a single leaderboard.
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| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Method: GNN | Task: ATOM3D SMP-U0AT: Small molecule properties, atomization energy Dataset subset: ATOM3D SMP (ATOM3D split) | 1.42 mae error · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceGNN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy 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 3, row(U0at [eV]), column(GNN) |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed.
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10 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| attributes.comparison.metric_implementation MAE Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.protocol_id atom3d-task-smp-u0at Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.origin author_reported Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.protocol Trained and scored under the ATOM3D split for this task. Asterisks in the paper mark a run whose training data differed. Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.source_locator Table 3, row(U0at [eV]), column(GNN) Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| description ATOM3D evaluation of GNN on Small molecule properties, atomization energy, scored with MAE. Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: benchmark atom3d-task-smp-u0at Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: dataset atom3d-dataset-atom3d-smp Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: model atom3d-method-gnn Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| name GNN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(U0at [eV]), column(GNN) Version: Primary full-text snapshot retrieved 2026-09-17; exact bytes pinned by SHA-256 | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
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Release 2026-09-29-06401fd5b220 · Record review: source checked
Stable ID: atom3d-evaluation-gnn-smp-u0at