ENN
Network implemented and trained by the ATOM3D authors over the three-dimensional structure.
Overview
Network implemented and trained by the ATOM3D authors over the three-dimensional structure.
Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.
Evaluations and results
9 evaluations · 9 results. Different protocols are not a single leaderboard.
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Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Method: ENN | Task: ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error Dataset subset: ATOM3D LBA (ATOM3D split) | 1.57 rmse error · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error 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 5, row(LBA RMSE), column(ENN) |
| Method: ENN | Task: ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.389 pearson_r correlation · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation 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 5, row(glob. RP), column(ENN) |
| Method: ENN | Task: ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation Dataset subset: ATOM3D LBA (ATOM3D split) | 0.408 spearman_r correlation · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation 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 5, row(glob. RS), column(ENN) |
| Method: ENN | Task: ATOM3D LEP-AUROC: Ligand efficacy prediction Dataset subset: ATOM3D LEP (ATOM3D split) | 0.663 auroc fraction · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D LEP-AUROC: Ligand efficacy prediction 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 5, row(LEP AUROC), column(ENN) |
| Method: ENN | Task: ATOM3D MSP: Mutation stability prediction Dataset subset: ATOM3D MSP (ATOM3D split) | 0.574 auroc fraction · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D MSP: Mutation stability prediction 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 4, row(MSP AUROC), column(ENN) |
| Method: ENN | Task: ATOM3D RES: Residue identity Dataset subset: ATOM3D RES (ATOM3D split) | 0.072 accuracy fraction · higher Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D RES: Residue identity 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 4, row(RES accuracy), column(ENN) |
| Method: ENN | Task: ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap Dataset subset: ATOM3D SMP (ATOM3D split) | 0.095 mae error · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN 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(ENN) |
| Method: ENN | Task: ATOM3D SMP-MU: Small molecule properties, dipole moment Dataset subset: ATOM3D SMP (ATOM3D split) | 0.052 mae error · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN on ATOM3D SMP-MU: Small molecule properties, dipole moment 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(µ [D]), column(ENN) |
| Method: ENN | Task: ATOM3D SMP-U0AT: Small molecule properties, atomization energy Dataset subset: ATOM3D SMP (ATOM3D split) | 0.025 mae error · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceENN 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(ENN) |
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Sources and history
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Release 2026-09-29-06401fd5b220 · Record review: source checked
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- 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-method-enn
- areas
- molecular-interactions
- source locator
- Table 3, column(ENN)
- missing metadata
- checkpoint revision: unreported; parameters: unextracted
Related records
- model: ENN on ATOM3D LBA-RMSE: Ligand binding affinity, root mean squared error
- model: ENN on ATOM3D LBA-RP: Ligand binding affinity, global Pearson correlation
- model: ENN on ATOM3D LBA-RS: Ligand binding affinity, global Spearman correlation
- model: ENN on ATOM3D LEP-AUROC: Ligand efficacy prediction
- model: ENN on ATOM3D MSP: Mutation stability prediction
- model: ENN on ATOM3D RES: Residue identity
- model: ENN on ATOM3D SMP-EGAP: Small molecule properties, HOMO-LUMO gap
- model: ENN on ATOM3D SMP-MU: Small molecule properties, dipole moment
- model: ENN on ATOM3D SMP-U0AT: Small molecule properties, atomization energy