Configuration

[Tsubaki et al., 2019]

Two-dimensional graph neural network on the chemical bond graph, as the ATOM3D text describes it.

Overview

Two-dimensional graph neural network on the chemical bond graph, as the ATOM3D text describes it.

Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.

Evaluations and results

Release 2026-09-17-134cd1815de8 · 3 evaluations · 3 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
[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.

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