# Energy Prediction on MD17 Toluene Source: [Energy Prediction on MD17 Toluene]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:30.512Z Evaluation of model performance on predicting the molecular energy for the Toluene 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 Toluene | | Metric | MAE (kcal/mol) | | Unit | SCALAR | | 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: SCALAR. ## Recorded results | Method | MAE (kcal/mol) | Result date | Report paper | | --- | --- | --- | --- | | GDML | 0.09 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | SchNet | 0.09 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PaiNN | 0.095 | Not recorded | 68fa3f321e209131ce8eb863 | | PaiNN | 0.097 | Not recorded | 68fa3f321e209131ce8eb863 | | FCHL19 | 0.098 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.1 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | PhysNet-ens5 | 0.1 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | sGDML | 0.1 | Not recorded | 68fa3f321e209131ce8eb863 | | PhysNet | 0.1 | Not recorded | 68fa3f321e209131ce8eb863 | | DimeNet | 0.102 | Not recorded | 68fa3f321e209131ce8eb863 | | SchNet | 0.12 | Not recorded | 68fa3f321e209131ce8eb863 | | HIP-NN | 0.14 | Not recorded | 68fa3a9a1e209131ce8cbe9b | | DTNN | 0.18 | Not recorded | 68fa3a9a1e209131ce8cbe9b | ### GDML MAE (kcal/mol): 0.09. Result ID: 698b97de7a967eddb76fde31. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"forces only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.09. Result ID: 698b97de7a967eddb76fde32. [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): 0.095. Result ID: 698c5d7437894ef7d9cddd42. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PaiNN MAE (kcal/mol): 0.097. Result ID: 698c5d7437894ef7d9cddd47. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### FCHL19 MAE (kcal/mol): 0.098. Result ID: 698c5d7437894ef7d9cddd46. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.1. Result ID: 698b97de7a967eddb76fde33. [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): 0.1. Result ID: 698b97de7a967eddb76fde34. [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. ### sGDML MAE (kcal/mol): 0.1. Result ID: 698c5d7437894ef7d9cddd41. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"forces only"}. This record does not assert independent reproduction. ### PhysNet MAE (kcal/mol): 0.1. Result ID: 698c5d7437894ef7d9cddd44. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### DimeNet MAE (kcal/mol): 0.102. Result ID: 698c5d7437894ef7d9cddd45. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### SchNet MAE (kcal/mol): 0.12. Result ID: 698c5d7437894ef7d9cddd43. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Training Supervision":"energies & forces"}. This record does not assert independent reproduction. ### HIP-NN MAE (kcal/mol): 0.14. Result ID: 698b97de7a967eddb76fde30. [Reporting paper]() Recorded evaluation configuration: {"Training Supervision":"energies only","Training Set Size":"50k"}. This record does not assert independent reproduction. ### DTNN MAE (kcal/mol): 0.18. Result ID: 698b97de7a967eddb76fde2f. [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.