MD17
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
MD17 (test)
0.174Aspirin Force Error
39
MD17
0.525Force MAE (kcal/mol/Å)
24
MD17 (test)
0.145Force Error (Benzene)
22
rMD17
0.998R^2 (Force)
21
MD17
99.9R^2 (Force)
21
MD17 revised (test)
6.4Force MAE (Aspirin)
19
MD17
36.87Time (s)
18
MD17
146.89Time (s)
18
MD17
0.646Average Force Error (kcal/mol/Å)
18
MD17 Naph. + Salicylic + Uracil
0.525Force Error
16
MD17 Malonaldehyde
0.013MAE (kcal/mol)
16
MD17
0.51S2T Error (Aspirin)
15
Revised MD17 (val test)
6.6Aspirin Force Error
15
MD17 Salicylic acid
0.03MAE (kcal/mol/Å)
15
MD17 Malonaldehyde
0.03MAE (kcal/mol/Å)
15
MD17 5-Task Mix
0.99Force RMSE
14
MD17 Eth+Mal+Asp
1.07Force RMSE
14
MD17 Naphthalene
0.005MAE (kcal/mol)
14
MD17 Ethanol
0.007MAE (kcal/mol)
14
MD17 Salicylic Acid (test)
0.035Force MAE (meV/Å)
13
MD17 Naphthalene (test)
0.043Force MAE (meV/Å)
13
MD17 Ethanol (test)
0.073Force MAE (meV/Å)
13
MD17 Toluene
0.09MAE (kcal/mol)
13
MD17 Salicylic acid
0.1MAE (kcal/mol)
13
MD17 Ethanol + Malon. + Aspirin
0.776Force Error
12