# Energy Prediction on MD17 Malonaldehyde Source: [Energy Prediction on MD17 Malonaldehyde]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.580Z Evaluation of model performance on predicting the molecular energy for the Malonaldehyde molecule using the MD17 dataset, typically measured by 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 | Energy Prediction | | Dataset (including any stated split) | MD17 Malonaldehyde | | Metric | MAE (kcal/mol) | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 16 of 16 | | 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 (kcal/mol)](): Lower is better; unit: SCALAR. ## Recorded results | Method | MAE (kcal/mol) | Result date | Report paper | | --- | --- | --- | --- | | 2F-Dis. | 0.0129 | Not recorded | 68fa754f1e209131cea6703d | | Allegro | 0.0138 | Not recorded | 68fa754f1e209131cea6703d | | MACE | 0.0184 | Not recorded | 68fa754f1e209131cea6703d | | PhysNet | 0.07 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.07 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | GDML | 0.08 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | SchNet | 0.08 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | FCHL19 | 0.081 | Not recorded | 68fa3f321e209131ce8eb863 | | HIP-NN | 0.09 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PaiNN | 0.091 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.094 | Not recorded | 68fa3f321e209131ce8eb863 | | sGDML | 0.1 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.1 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.104 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.13 | Not recorded | 68fa3f321e209131ce8eb863 | | DTNN | 0.19 | Not recorded | 68fa3a9a1e209131ce8cbe9b | ### 2F-Dis. MAE (kcal/mol): 0.0129. Result ID: 6993879a3a6c314849169b9a. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"k":2}. This record does not assert independent reproduction. ### Allegro MAE (kcal/mol): 0.0138. Result ID: 6993879a3a6c314849169b99. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MACE MAE (kcal/mol): 0.0184. Result ID: 6993879a3a6c314849169b98. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.07. Result ID: 698b97de7a967eddb76fde17. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k","Evaluation Mode":"averaged over five runs"}. This record does not assert independent reproduction. ### PhysNet-ens5 MAE (kcal/mol): 0.07. Result ID: 698b97de7a967eddb76fde18. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k","Evaluation Mode":"ensemble of five models"}. This record does not assert independent reproduction. ### GDML MAE (kcal/mol): 0.08. Result ID: 698b97de7a967eddb76fde15. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.08. Result ID: 698b97de7a967eddb76fde16. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol): 0.081. Result ID: 698c5d7437894ef7d9cddd19. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### HIP-NN MAE (kcal/mol): 0.09. Result ID: 698b97de7a967eddb76fde14. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"energies only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.091. Result ID: 698c5d7437894ef7d9cddd1a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.094. Result ID: 698c5d7437894ef7d9cddd17. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol): 0.1. Result ID: 698c5d7437894ef7d9cddd14. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.1. Result ID: 698c5d7437894ef7d9cddd15. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol): 0.104. Result ID: 698c5d7437894ef7d9cddd18. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.13. Result ID: 698c5d7437894ef7d9cddd16. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DTNN MAE (kcal/mol): 0.19. Result ID: 698b97de7a967eddb76fde13. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"energies only","Training Set Size":"50k"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.