MD17
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
MD17 Ethanol + Malonaldehyde
0.646Force Error
12
MD17 Aspirin + Uracil
0.496Force
12
MD17 Uracil
0.03MAE (kcal/mol/Å)
12
MD17 Toluene
0.03MAE (kcal/mol/Å)
12
MD17 Naphthalene
0.03MAE (kcal/mol/Å)
12
MD17 Salicylic acid (test)
0.1Energy MAE (kcal/mol)
12
MD17 Malonaldehyde (test)
0.08Energy MAE
12
MD17 Toluene (test)
0.09Energy MAE (kcal/mol)
12
MD17 Benzene (test)
0.04Energy MAE (kcal/mol)
12
MD17 Aspirin
0.004W1 (MD)
11
rMD17 Ethanol (test)
0.4Energy
11
MD17 Aspirin
0.152MAE (kcal/mol/Å)
11
MD17 Uracil
0.1MAE (kcal/mol)
11
MD17 Aspirin
0.12MAE (kcal/mol)
11
MD17
0.74Aspirin Result
10
MD17 5-Task Mix
0.625Force MAE
10
MD17 Ethanol + Malon. + Aspirin
0.848Force MAE
10
MD17 Naphthalene + Salicylic Acid
0.54Force MAE
10
MD17 5-Task Mix
0.72Force Error
9
MD17 Uracil (test)
0.05ADE
9
MD17 Toluene (test)
0.036ADE
9
MD17 Salicylic (test)
0.041ADE
9
MD17 Naphthalene (test)
0.025Average Displacement Error (ADE)
9
MD17 Malonaldehyde (test)
0.051Average Displacement Error (ADE)
9
MD17 Ethanol (test)
0.05ADE
9