MD17
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
MD17 Benzene (test)
0.011ADE
9
MD17 Aspirin (test)
0.059ADE
9
MD17 (test)
0.03RMSD (Aspirin)
9
MD17 (test)
0.021Energy Error: Benzene
9
MD17 Ethanol (test)
0.02Force MAE (kcal/mol/Å)
9
MD17 5-Task Mix
8.88Training Time (s)
8
MD17 Naph. + Salicylic + Ura.
6.14Training Time (s)
8
MD17 Ethanol + Malon. + Asp.
5.28Training Time (s)
8
MD17 Naphthalene + Salicylic
4.64Training Time (s)
8
MD17 Ethanol + Malonaldehyde
3.31Training Time (s)
8
MD17 Aspirin + Uracil
4.34Training Time (s)
8
MD17 (test)
2.97Aspirin Error
8
MD17 Ethanol
0.136MAE (kcal/mol/Å)
8
MD17 Aspirin (test)
0.02Force MAE (kcal/mol/Å)
8
rMD17
0.17Aspirin Energy MAE
7
MD17 5-Task Mix
0Energy Variance (EV)
7
MD17 Eth+Mal+Asp
0Energy Variance (EV)
7
MD17 Aspirin+Uracil
0Energy Variance (EV)
7
MD17 5-Task Mix
99.7Fidelity Value (FV)
7
MD17 Ethanol + Malonaldehyde + Aspirin
93.1Force Variance (FV)
7
MD17 Aspirin + Uracil
99.7Fidelity Value (FV)
7
MD17 5-Task Mix
0.006JSD
7
MD17 Eth+Mal+Asp
0.009JSD
7
MD17 Asp+Ura
0.004JSD
7
MD17 Aspirin+Uracil
1.23Force RMSE
7