MD17
Benchmarks
TaskDatasetSOTA resultTrendResults
MD17 Aspirin + Uracil
0.781MAE
4
MD17 Eth. + Malon. + Asp.
90.37Training Time (s)
4
MD17 Aspirin + Uracil
49.82Total Training Time (s)
4
MD17 Uracil (test)
10.38H Error ($10^{-6}$ Eh)
4
MD17 Malondialdehyde (test)
10.85H ($10^{-6}$ Eh)
4
MD17 Ethanol (test)
12.05H Error (10^-6 Eh)
4
MD17 Water (test)
10.36H Error (10^-6 Eh)
4
MD17 Delta T = 10000
2.554Aspirin Error
4
MD17 Delta T = 3000
0.849Aspirin Performance (MD17)
4
MD17 Benzene
0.14MAE (kcal/mol/Å)
4
MD17 5-Task Mix: Ethanol + Naphthalene + Salicylic Acid + Uracil + Aspirin
0.723Force
3
MD17 uracil Revised
0.042MAE
3
MD17 uracil Revised
0.012MAE
3
MD17 toluene Revised
0.028MAE
3
MD17 toluene Revised
0.005MAE
3
MD17 salicyl. Revised
0.017MAE
3
MD17 paracet. Revised
0.111MAE
3
MD17 paracet. Revised
0.03MAE
3
MD17 napthal Revised
0.021MAE
3
MD17 ethanol Revised
0.038MAE
3
MD17 benzene Revised
0.005MAE
3
MD17 benzene Revised
0.001MAE
3
MD17 azobenz. Revised
0.06MAE
3
MD17 aspirin Revised
0.047MAE
3
MD17 uracil
67.1Avg Iteration Reduction
3