MD17
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
MD17 Uracil 1k (train)
0.08Force MAE (kcal/mol/Å)
7
MD17 Toluene (1k train points)
0.05Force MAE (kcal/mol/Å)
7
MD17 Salicylic Acid 1k (train)
0.09Force MAE (kcal/mol/Å)
7
MD17 Naphthalene (1k train points)
0.04Force MAE (kcal/mol/Å)
7
MD17 Malondialdehyde 1k (train)
0.13Force MAE (kcal/mol/Å)
7
MD17 Ethanol (1k train)
0.088Force MAE (kcal/mol/Å)
7
MD17 Aspirin 1k (train)
0.19Force MAE
7
MD17 Aspirin (test)
1Force MAE (meV/Å)
7
MD17 (test)
5.7Energy Error (meV)
7
MD17 Naphthalene + Salicylic Acid + Uracil
0.52Force MAE
6
MD17 Ethanol + Malonaldehyde
0.87Force MAE
6
MD17 Aspirin + Uracil
0.78MAE (Force)
6
MD17 5-Task Mix
0Energy Variance (EV)
6
MD17 Eth. + Malon. + Asp.
0Energy Variance (EV)
6
rMD17 5-Task Mix (test)
0.83Force MAE (kcal/mol/Å)
6
rMD17 Ethanol + Malonaldehyde + Aspirin (test)
1Force MAE (kcal/mol/Å)
6
MD17 Aspirin + Uracil revised (test)
1.22Force MAE (kcal/mol/Å)
6
rMD17 Eth + Mal + Asp (test)
1.243Force MAE (kcal/mol/Å)
6
MD17 Naphthalene + Salicylic Acid
0.739Force
6
MD17 Uracil PBE/def2-SVP
10.73MAE Hamiltonian (H)
6
MD17 Malonaldehyde PBE/def2-SVP
12.32MAE Hamiltonian (H)
6
MD17 Ethanol PBE/def2-SVP
12.15MAE (H)
6
MD17 Water PBE def2-SVP
10.79MAE (Hamiltonian)
6
MD17 50k samples
0.02Error (Aspirin)
6
rMD17 Uracil (test)
0.4Energy (E)
6