rMD17
Benchmarks
TaskDatasetSOTA resultTrendResults
rMD17
1.191Force RMSE (kcal/mol/Å)
21
rMD17 (test)
1.6Energy (meV) - Aspirin
16
rMD17 revised (test)
19.5Aspirin Energy
8
rMD17 Aspirin+Uracil
1.69Force RMSE
7
rMD17 5-Task Mix revised (test)
0.846Force MAE (kcal/mol/Å)
6
rMD17 Aspirin + Uracil revised (test)
1.013Force MAE (kcal/mol/Å)
6
rMD17 Uracil
3.1Energy MAE (meV)
5
rMD17 Toluene
2.1Energy MAE (meV)
5
rMD17 Salicylic acid
4.5Energy MAE (meV)
5
rMD17 Paracetamol
6.7Energy MAE (meV)
5
rMD17 Naphthalene
2.1Energy MAE (meV)
5
rMD17 Malonaldehyde
6.7Energy MAE (meV)
5
rMD17 Aspirin
10.8Energy MAE (meV)
5
rMD17 Ethanol + Malonaldehyde + Aspirin
1,396.37Joint FT (s)
1