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MD17

Benchmarks

Task NameDataset NameSOTA ResultTrend
Force PredictionMD17 (test)
Aspirin Force Error0.174
39
Force PredictionMD17
Force MAE (kcal/mol/Å)0.5246
24
Atomic force predictionMD17 (test)
Force Error (Benzene)0.145
22
Molecular Force and Energy PredictionrMD17
R^2 (Force)0.998
21
Molecular Force and Energy PredictionMD17
R^2 (Force)99.9
21
Force predictionMD17 revised (test)
Force MAE (Aspirin)6.4
19
Graph Neural Force Field MergingMD17
Time (s)36.87
18
Model Merging EfficiencyMD17
Time (s)146.89
18
Energy and Force PredictionMD17
Average Force Error (kcal/mol/Å)0.6462
18
Force and Energy PredictionMD17 Naph. + Salicylic + Uracil
Force Error0.5246
16
Energy PredictionMD17 Malonaldehyde
MAE (kcal/mol)0.0129
16
State-to-Trajectory (S2T) PredictionMD17
S2T Error (Aspirin)0.51
15
Interatomic potential modelingRevised MD17 (val test)
Aspirin Force Error6.6
15
Force PredictionMD17 Salicylic acid
MAE (kcal/mol/Å)0.03
15
Force PredictionMD17 Malonaldehyde
MAE (kcal/mol/Å)0.03
15
Graph Neural Force Field PredictionMD17 5-Task Mix
Force RMSE0.99
14
Graph Neural Force Field PredictionMD17 Eth+Mal+Asp
Force RMSE1.07
14
Energy PredictionMD17 Naphthalene
MAE (kcal/mol)0.0046
14
Energy PredictionMD17 Ethanol
MAE (kcal/mol)0.0065
14
Molecular Dynamics SimulationMD17 Salicylic Acid (test)
Force MAE (meV/Å)0.035
13
Molecular Dynamics SimulationMD17 Naphthalene (test)
Force MAE (meV/Å)0.043
13
Molecular Dynamics SimulationMD17 Ethanol (test)
Force MAE (meV/Å)0.073
13
Energy PredictionMD17 Toluene
MAE (kcal/mol)0.09
13
Energy PredictionMD17 Salicylic acid
MAE (kcal/mol)0.1
13
Force and Energy PredictionMD17 Ethanol + Malon. + Aspirin
Force Error0.7757
12
Showing 25 of 156 rows