# Molecular Property Prediction on solvated protein fragments (test)

Source: [Molecular Property Prediction on solvated protein fragments (test)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-solvated-protein-fragments-test>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-02-26T05:49:32.949Z

Evaluation of model performance on predicting various molecular properties (energy, forces, dipole, charge) for solvated protein fragments, using the test split.

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

| Scope | Recorded value |
| --- | --- |
| Task | Molecular Property Prediction |
| Dataset (including any stated split) | solvated protein fragments (test) |
| Metric | MAE Energy (kcal/mol) |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 2 of 2 |
| Coverage | All results currently returned for this benchmark |

Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol.

## Metrics

- [MAE Energy (kcal/mol)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-solvated-protein-fragments-test.md?metric=MAE%20Energy%20(kcal%2Fmol)>): Lower is better; unit: SCALAR.

- [MAE Energy/Atom (kcal/mol)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-solvated-protein-fragments-test.md?metric=MAE%20Energy%2FAtom%20(kcal%2Fmol)>): Lower is better; unit: SCALAR.

- [MAE Forces (kcal/mol/Å)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-solvated-protein-fragments-test.md?metric=MAE%20Forces%20(kcal%2Fmol%2F%C3%85)>): Lower is better; unit: SCALAR.

- [MAE Dipole (D)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-solvated-protein-fragments-test.md?metric=MAE%20Dipole%20(D)>): Lower is better; unit: SCALAR.

- [MAE Charge (e)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-solvated-protein-fragments-test.md?metric=MAE%20Charge%20(e)>): Lower is better; unit: SCALAR.

## Recorded results

| Method | MAE Energy (kcal/mol) | Result date | Report paper |
| --- | --- | --- | --- |
| PhysNet-ens5 | 0.95 | Not recorded | 68fa3a9a1e209131ce8cbe9b |
| PhysNet | 1.03 | Not recorded | 68fa3a9a1e209131ce8cbe9b |

### PhysNet-ens5

MAE Energy (kcal/mol): 0.95. Result ID: 698b97de7a967eddb76fde00.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Implementation](<https://github.com/MeuwlyGroup/PhysNet>)

Recorded evaluation configuration: {"ensemble size":5,"long-range interactions":"with (Eq. 12)"}. This record does not assert independent reproduction.

### PhysNet

MAE Energy (kcal/mol): 1.03. Result ID: 698b97de7a967eddb76fddff.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa3a9a1e209131ce8cbe9b.md>)

[Implementation](<https://github.com/MeuwlyGroup/PhysNet>)

Recorded evaluation configuration: {"averaging":"five independent runs","long-range interactions":"with (Eq. 12)"}. This record does not assert independent reproduction.

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