# Molecular Property Prediction on ANI-1 (off-equilibrium)

Source: [Molecular Property Prediction on ANI-1 (off-equilibrium)](<https://www.sota2.com/research/sota/molecular-property-prediction-on-ani-1-off-equilibrium>)

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

Data updated: 2026-02-26T05:48:52.461Z

Evaluation of models on predicting molecular properties using the off-equilibrium split of the ANI-1 dataset, typically measured using Mean Absolute Error (MAE).

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) | ANI-1 (off-equilibrium) |
| Metric | MAE |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 3 of 3 |
| 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](<https://www.sota2.com/research/sota/molecular-property-prediction-on-ani-1-off-equilibrium.md?metric=MAE>): Lower is better; unit: SCALAR.

## Recorded results

| Method | MAE | Result date | Report paper |
| --- | --- | --- | --- |
| MGCN | 0.078 | Not recorded | 68fa3a621e209131ce8ca3dd |
| SchNet | 0.108 | Not recorded | 68fa3a621e209131ce8ca3dd |
| DTNN | 0.113 | Not recorded | 68fa3a621e209131ce8ca3dd |

### MGCN

MAE: 0.078. Result ID: 698b97a17a967eddb76fdbad.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a621e209131ce8ca3dd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa3a621e209131ce8ca3dd.md>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### SchNet

MAE: 0.108. Result ID: 698b97a17a967eddb76fdbac.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a621e209131ce8ca3dd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa36ec1e209131ce8ae0cf.md>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### DTNN

MAE: 0.113. Result ID: 698b97a17a967eddb76fdbab.

[Reporting paper](<https://www.sota2.com/research/paper/68fa3a621e209131ce8ca3dd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa35a31e209131ce8a350e.md>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

Page 1 of 1. This is an index page, not the full collection.