# Energy Prediction on MD17 Salicylic acid Source: [Energy Prediction on MD17 Salicylic acid]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.417Z Evaluation of model performance on predicting the molecular energy for the Salicylic acid 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 Salicylic acid | | Metric | MAE (kcal/mol) | | Unit | OTHER | | Direction | Lower is better | | Results loaded | 13 of 13 | | 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: OTHER. ## Recorded results | Method | MAE (kcal/mol) | Result date | Report paper | | --- | --- | --- | --- | | SchNet | 0.1 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | GDML | 0.11 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet | 0.11 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.11 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | FCHL19 | 0.114 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.114 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.116 | Not recorded | 68fa3f321e209131ce8eb863 | | sGDML | 0.12 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.126 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.134 | Not recorded | 68fa3f321e209131ce8eb863 | | HIP-NN | 0.2 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | SchNet | 0.2 | Not recorded | 68fa3f321e209131ce8eb863 | | DTNN | 0.41 | Not recorded | 68fa3a9a1e209131ce8cbe9b | ### SchNet MAE (kcal/mol): 0.1. Result ID: 698b97de7a967eddb76fde28. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### GDML MAE (kcal/mol): 0.11. Result ID: 698b97de7a967eddb76fde27. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.11. Result ID: 698b97de7a967eddb76fde29. [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): 0.11. Result ID: 698b97de7a967eddb76fde2a. [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. ### FCHL19 MAE (kcal/mol): 0.114. Result ID: 698c5d7437894ef7d9cddd37. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.114. Result ID: 698c5d7437894ef7d9cddd38. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.116. Result ID: 698c5d7437894ef7d9cddd33. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol): 0.12. Result ID: 698c5d7437894ef7d9cddd32. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.126. Result ID: 698c5d7437894ef7d9cddd35. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol): 0.134. Result ID: 698c5d7437894ef7d9cddd36. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### HIP-NN MAE (kcal/mol): 0.2. Result ID: 698b97de7a967eddb76fde26. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"energies only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.2. Result ID: 698c5d7437894ef7d9cddd34. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DTNN MAE (kcal/mol): 0.41. Result ID: 698b97de7a967eddb76fde25. [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.