MD17
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
Revised MD17 Toluene (test)
0.3Energy
6
MD17 Salicylic acid Revised (test)
0.9Energy
6
MD17 Paracetamol Revised (test)
1.3Energy
6
Revised MD17 Naphthalene (test)
0.9Energy
6
rMD17 Malonaldehyde (test)
0.6Energy Error
6
Revised MD17 Benzene (test)
0.02Energy Error
6
rMD17 Azobenzene (test)
0.7Energy (E)
6
rMD17 Aspirin (test)
2.2Energy
6
MD17 Uracil
0.095MAE Forces (kcal/mol/Å)
6
MD17 Toluene
0.067MAE Forces (kcal/mol/Å)
6
MD17 Salicylic Acid
0.129MAE Forces (kcal/mol/Å)
6
MD17 Naphthalene
0.061MAE Forces (kcal/mol/Å)
6
MD17 Malondialdehyde
0.169MAE Forces (kcal/mol/Å)
6
MD17 Ethanol
0.109MAE Forces (kcal/mol/Å)
6
MD17 Aspirin
0.253MAE Forces (kcal/mol/Å)
6
MD17 Benzene
0.04MAE (kcal/mol)
6
rMD17 Benzene
0.2Energy MAE (meV)
5
MD17 Malonaldehyde
5.19ADE
5
MD17 Ethanol
5.02ADE
5
MD17 Benzene
1.15ADE
5
MD17 Aspirin
4.74ADE
5
MD17 Benzene
0.187MAE Forces (kcal/mol/Å)
5
MD17 Naphtalene (test)
0.11Energy MAE (kcal/mol)
5
MD17 Uracil (test)
0.1Energy MAE
5
MD17 Ethanol + Malonaldehyde
0.872MAE (Force)
4