MD22
Benchmarks
TaskDatasetSOTA resultTrendResults
MD22 Ac-Ala3-NHMe + AT-AT
0.96Force Error
19
MD22 DHA + Stachyose
0.91Force MAE
16
MD22
0.995R^2 (Force)
14
MD22
1.503Force RMSE (kcal/mol/Å)
14
MD22
295.51Merging Time (s)
12
MD22
0.889Force MAE (kcal/mol/Å)
12
MD22
550.1Execution Time (s)
12
MD22 3-Task Mix
0.889Force MAE
10
MD22 Ac-Ala3+AT-AT
1.245Force RMSE
10
MD22 3-Task Mix
22.64Training Time (s)
8
MD22 DHA + Stachyose
18.93Training Time (s)
8
MD22 Ac-Ala3 + AT-AT
12.32Training Time (s)
8
MD22 Double-walled nanotube (test)
0.116Energy MAE
8
MD22 Buckyball catcher (test)
0.112Energy MAE
8
MD22 AT-AT-CG-CG (test)
0.042Energy MAE
8
MD22 AT-AT (test)
0.056Energy MAE
8
MD22 Stachyose (test)
0.053Energy MAE
8
MD22 DHA (test)
0.068Energy MAE
8
MD22 Ac-Ala3-NHMe (test)
0.064Energy MAE
8
MD22 Ac-Ala3+DHA+Stach
0Energy Variance
7
MD22 Ac-Ala3+AT-AT
0Energy Variance (EV)
7
MD22 Ac-Ala3-NHMe + DHA + Stachyose
0.999Flow Variance (FV)
7
MD22 Ac-Ala3-NHMe + AT-AT
99.9FV
7
MD22 Ac-Ala3+DHA
0.001JSD
7
MD22 (Ac-Ala3+AT)
0.001JSD
7