ATOM3D evaluation of N-Gram Graph XGB (ATOM3D baseline), cited as [Liu et al., 2019], on Small molecule properties, HOMO-LUMO gap, scored with MAE.
The source table prints the tested method as [Liu et al., 2019]. Evidence for this identity: N-Gram Graph XGB (ATOM3D baseline)
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1 evaluation · 1 result. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: N-Gram Graph XGB (ATOM3D baseline) (cited as [Liu et al., 2019]) | Task: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Dataset subset: ATOM3D SMP (ATOM3D split) | 0.184 mae error · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceN-Gram Graph XGB (ATOM3D baseline) on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap 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(SMP εgap [eV]), column([Liu et al., 2019]) |
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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One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.
16 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(SMP εgap [eV]), column([Liu et al., 2019]) 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-egap Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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(SMP εgap [eV]), column([Liu et al., 2019]) 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(SMP εgap [eV]), column([Liu et al., 2019]) 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_identity.display_name N-Gram Graph XGB (ATOM3D baseline) on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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_identity.original_description ATOM3D evaluation of [Liu et al., 2019] on Small molecule properties, HOMO-LUMO gap, scored with MAE. Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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_identity.original_name [Liu et al., 2019] on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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_identity.status resolved Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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_identity.subject_id atom3d-method-liu-et-al-2019 Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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_label [Liu et al., 2019] Context-only references | ATOM3D: Tasks On Molecules in Three Dimensions Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) 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-liu-et-al-2019-smp-egap