# Force Prediction on MD17 Toluene Source: [Force Prediction on MD17 Toluene]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.701Z Evaluation of model performance on predicting atomic forces for the Toluene molecule using 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 | Force Prediction | | Dataset (including any stated split) | MD17 Toluene | | Metric | MAE (kcal/mol/Å) | | Unit | OTHER | | 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 - [MAE (kcal/mol/Å)](): Lower is better; unit: OTHER. ## Recorded results | Method | MAE (kcal/mol/Å) | Result date | Report paper | | --- | --- | --- | --- | | PhysNet | 0.03 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.03 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | GDML | 0.05 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | SchNet | 0.09 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PaiNN | 0.094 | Not recorded | 68fa3f321e209131ce8eb863 | | NequIP | 0.101 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.102 | Not recorded | 68fa3f321e209131ce8eb863 | | sGDML | 0.14 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.191 | Not recorded | 68fa3f321e209131ce8eb863 | | FCHL19 | 0.203 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.216 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.57 | Not recorded | 68fa3f321e209131ce8eb863 | ### PhysNet MAE (kcal/mol/Å): 0.03. Result ID: 698b97de7a967eddb76fde37. [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/Å): 0.03. Result ID: 698b97de7a967eddb76fde38. [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/Å): 0.05. Result ID: 698b97de7a967eddb76fde35. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.09. Result ID: 698b97de7a967eddb76fde36. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies and forces","Training Set Size":"50k"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol/Å): 0.094. Result ID: 698c5d7437894ef7d9cddd4a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### NequIP MAE (kcal/mol/Å): 0.101. Result ID: 698c5d7437894ef7d9cddd49. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol/Å): 0.102. Result ID: 698c5d7437894ef7d9cddd4f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### sGDML MAE (kcal/mol/Å): 0.14. Result ID: 698c5d7437894ef7d9cddd48. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol/Å): 0.191. Result ID: 698c5d7437894ef7d9cddd4c. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol/Å): 0.203. Result ID: 698c5d7437894ef7d9cddd4e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol/Å): 0.216. Result ID: 698c5d7437894ef7d9cddd4d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol/Å): 0.57. Result ID: 698c5d7437894ef7d9cddd4b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.