# Energy and force prediction on MD17 Malonaldehyde (test) Source: [Energy and force prediction on MD17 Malonaldehyde (test)]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:42:02.602Z Evaluation of models on predicting molecular energies and forces using the test split of the Malonaldehyde molecule subset from the MD17 dataset. 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 | Energy and force prediction | | Dataset (including any stated split) | MD17 Malonaldehyde (test) | | Metric | Energy MAE | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 12 of 12 | | 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 - [Energy MAE](): Lower is better; unit: SCALAR. - [Force MAE](): Lower is better; unit: SCALAR. ## Recorded results | Method | Energy MAE | Result date | Report paper | | --- | --- | --- | --- | | SchNet | 0.08 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 0.08 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 0.13 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 0.13 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 0.13 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 0.13 | Not recorded | 68fa37711e209131ce8b26e6 | | GDML | 0.16 | Not recorded | 68fa36ec1e209131ce8ae0cf | | GDML | 0.16 | Not recorded | 68fa37711e209131ce8b26e6 | | DTNN | 0.19 | Not recorded | 68fa36ec1e209131ce8ae0cf | | DTNN | 0.19 | Not recorded | 68fa37711e209131ce8b26e6 | | SchNet | 2.03 | Not recorded | 68fa36ec1e209131ce8ae0cf | | SchNet | 2.03 | Not recorded | 68fa37711e209131ce8b26e6 | ### SchNet Energy MAE: 0.08. Result ID: 698b970a7a967eddb76fd942. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy and forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 0.08. Result ID: 698c5cfe37894ef7d9cddbba. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"50k","Training data":"Energy & forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 0.13. Result ID: 698b970a7a967eddb76fd93f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Energy and forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 0.13. Result ID: 698b970a7a967eddb76fd941. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy only"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 0.13. Result ID: 698c5cfe37894ef7d9cddbb6. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"1k","Training data":"Energy & forces"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 0.13. Result ID: 698c5cfe37894ef7d9cddbb8. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"50k","Training data":"Energy"}. This record does not assert independent reproduction. ### GDML Energy MAE: 0.16. Result ID: 698b970a7a967eddb76fd93d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Forces only"}. This record does not assert independent reproduction. ### GDML Energy MAE: 0.16. Result ID: 698c5cfe37894ef7d9cddbb7. [Reporting paper]() Recorded evaluation configuration: {"N\_train":"1k","Training data":"Energy & forces"}. This record does not assert independent reproduction. ### DTNN Energy MAE: 0.19. Result ID: 698b970a7a967eddb76fd940. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"50,000","Training Signal":"Energy only"}. This record does not assert independent reproduction. ### DTNN Energy MAE: 0.19. Result ID: 698c5cfe37894ef7d9cddbb9. [Reporting paper]() Recorded evaluation configuration: {"N\_train":"50k","Training data":"Energy"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 2.03. Result ID: 698b970a7a967eddb76fd93e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Examples (N)":"1,000","Training Signal":"Energy only"}. This record does not assert independent reproduction. ### SchNet Energy MAE: 2.03. Result ID: 698c5cfe37894ef7d9cddbb5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"N\_train":"1k","Training data":"Energy"}. 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