ATOM3D SMP (ATOM3D split)
The split of ATOM3D SMP 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 SMP-EGAP: Small molecule properties, HOMO-LUMO gap Method: 3DCNNTask: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gapDataset subset: ATOM3D SMP (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 | ||
| 0.580 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(SMP εgap [eV]), column(3DCNN) Source checking is not independent reproduction. |
| 3DCNN on ATOM3D SMP-MU: Small molecule properties, dipole moment Method: 3DCNNTask: ATOM3D SMP-MU: Small molecule properties, dipole momentDataset subset: ATOM3D SMP (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 | ||
| 0.754 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(µ [D]), column(3DCNN) Source checking is not independent reproduction. |
| 3DCNN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy Method: 3DCNNTask: ATOM3D SMP-U0AT: Small molecule properties, atomization energyDataset subset: ATOM3D SMP (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 | ||
| 3.862 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(U0at [eV]), column(3DCNN) Source checking is not independent reproduction. |
| ENN on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Method: ENNTask: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gapDataset subset: ATOM3D SMP (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 | ||
| 0.095 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(SMP εgap [eV]), column(ENN) Source checking is not independent reproduction. |
| ENN on ATOM3D SMP-MU: Small molecule properties, dipole moment Method: ENNTask: ATOM3D SMP-MU: Small molecule properties, dipole momentDataset subset: ATOM3D SMP (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 | ||
| 0.052 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(µ [D]), column(ENN) Source checking is not independent reproduction. |
| ENN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy Method: ENNTask: ATOM3D SMP-U0AT: Small molecule properties, atomization energyDataset subset: ATOM3D SMP (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 | ||
| 0.025 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(U0at [eV]), column(ENN) Source checking is not independent reproduction. |
| GNN on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Method: GNNTask: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gapDataset subset: ATOM3D SMP (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 | ||
| 0.137 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(SMP εgap [eV]), column(GNN) Source checking is not independent reproduction. |
| GNN on ATOM3D SMP-MU: Small molecule properties, dipole moment Method: GNNTask: ATOM3D SMP-MU: Small molecule properties, dipole momentDataset subset: ATOM3D SMP (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 | ||
| 0.501 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(µ [D]), column(GNN) Source checking is not independent reproduction. |
| GNN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy Method: GNNTask: ATOM3D SMP-U0AT: Small molecule properties, atomization energyDataset subset: ATOM3D SMP (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 | ||
| 1.424 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(U0at [eV]), column(GNN) Source checking is not independent reproduction. |
| [Liu et al., 2019] on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Configuration: [Liu et al., 2019]Task: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gapDataset subset: ATOM3D SMP (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 | ||
| 0.184 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(SMP εgap [eV]), column([Liu et al., 2019]) Source checking is not independent reproduction. |
| [Liu et al., 2019] on ATOM3D SMP-MU: Small molecule properties, dipole moment Configuration: [Liu et al., 2019]Task: ATOM3D SMP-MU: Small molecule properties, dipole momentDataset subset: ATOM3D SMP (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 | ||
| 0.520 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(µ [D]), column([Liu et al., 2019]) Source checking is not independent reproduction. |
| [Liu et al., 2019] on ATOM3D SMP-U0AT: Small molecule properties, atomization energy Configuration: [Liu et al., 2019]Task: ATOM3D SMP-U0AT: Small molecule properties, atomization energyDataset subset: ATOM3D SMP (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 | ||
| 0.218 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(U0at [eV]), column([Liu et al., 2019]) Source checking is not independent reproduction. |
| [Tsubaki et al., 2019] on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Configuration: [Tsubaki et al., 2019]Task: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gapDataset subset: ATOM3D SMP (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 | ||
| 0.154 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(SMP εgap [eV]), column([Tsubaki et al., 2019]) Source checking is not independent reproduction. |
| [Tsubaki et al., 2019] on ATOM3D SMP-MU: Small molecule properties, dipole moment Configuration: [Tsubaki et al., 2019]Task: ATOM3D SMP-MU: Small molecule properties, dipole momentDataset subset: ATOM3D SMP (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 | ||
| 0.496 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(µ [D]), column([Tsubaki et al., 2019]) Source checking is not independent reproduction. |
| [Tsubaki et al., 2019] on ATOM3D SMP-U0AT: Small molecule properties, atomization energy Configuration: [Tsubaki et al., 2019]Task: ATOM3D SMP-U0AT: Small molecule properties, atomization energyDataset subset: ATOM3D SMP (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 | ||
| 0.182 mae Unit: error · Direction: lower | Uncertainty: Not reported Scored: Not reported · Eligible: Not reported | source checkedATOM3D: Tasks On Molecules in Three Dimensions · Table 3, row(U0at [eV]), column([Tsubaki et al., 2019]) 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 SMP 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 SMP (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-smp
- areas
- molecular-interactions
- missing metadata
- version: unreported; url: unextracted
Related records
- dataset: 3DCNN on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap
- dataset: 3DCNN on ATOM3D SMP-MU: Small molecule properties, dipole moment
- dataset: 3DCNN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy
- dataset: ENN on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap
- dataset: ENN on ATOM3D SMP-MU: Small molecule properties, dipole moment
- dataset: ENN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy
- dataset: GNN on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap
- dataset: GNN on ATOM3D SMP-MU: Small molecule properties, dipole moment
- dataset: GNN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy
- dataset: [Liu et al., 2019] on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap
- dataset: [Liu et al., 2019] on ATOM3D SMP-MU: Small molecule properties, dipole moment
- dataset: [Liu et al., 2019] on ATOM3D SMP-U0AT: Small molecule properties, atomization energy
- dataset: [Tsubaki et al., 2019] on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap
- dataset: [Tsubaki et al., 2019] on ATOM3D SMP-MU: Small molecule properties, dipole moment
- dataset: [Tsubaki et al., 2019] on ATOM3D SMP-U0AT: Small molecule properties, atomization energy