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Papers Benchmarks Datasets Tasks

MD22 dataset and benchmarks – Page 2 · SOTA2 Research

Research Datasets

MD22

Benchmarks

Task NameDataset NameSOTA MethodSort

Task NameDataset NameSOTA ResultTrendResults

Graph Neural Force Field Prediction

MD22 Ac-Ala3+DHA

1.98Force RMSE

7

Force and Energy Prediction

MD22 3-Task Mix

1.38Force MAE

6

Molecular Dynamics Simulation Stability

MD22 3-Task Mix

0EV

6

Molecular Dynamics Simulation Stability

MD22 Ac-Ala3 + AT-AT

0Energy Variance (EV)

6

Force and Energy Prediction

MD22 3-Task Mix: Ac-Ala3-NHMe + DHA + Stachyose

1.376Force

6

3D Dynamics Prediction

MD22 Ac-Ala3-NHMe (test)

88.3F-MSE (S2S)

5

3D Dynamics Prediction

MD22 stachyose (test)

30F-MSE (S2S)

5

Interatomic Force Field Training

MD22 Ac-Ala3 + DHA + Stach.

264.62Total Training Time (s)

4

Interatomic Force Field Training

MD22 DHA + Stachyose

487.08Total Training Time (s)

4

Energy prediction

MD22 DWNT (test)

0.002RMSE per atom

4

Energy prediction

MD22 Buckyball (test)

0.007RMSE per atom

4

Energy prediction

MD22 AT-AT-CG-CG (test)

0.011RMSE per atom

4

Energy prediction

MD22 Stachyose (test)

0.005RMSE per atom

4

Energy prediction

MD22 AT-AT (test)

0.009RMSE per atom

4

SCF iteration reduction

MD22 In-distribution

40Relative Iteration Reduction (1 - RIC)

3

Molecular Dynamics Inference

MD22

44.737Ac-Ala3-NHME Performance Score

3

Molecular Dynamics (State-to-Trajectory)

MD22 Stachyose (test)

0.181MSE

3

Molecular Dynamics (State-to-Trajectory)

MD22 DHA (test)

966MSE

3

Molecular Dynamics (State-to-Trajectory)

MD22 Ac-Ala3-NHME (test)

0.076MSE

3

Molecular Dynamics (State-to-State)

MD22 Stachyose (test)

2,125MSE (x10^-2)

3

Molecular Dynamics (State-to-State)

MD22 DHA (test)

1,060MSE (x10^-2)

3

Molecular Dynamics (State-to-State)

MD22 Ac-Ala3-NHME (test)

0.097MSE

3

Energy prediction

MD22 DHA (test)

0.004RMSE per atom

2

Molecular Energy and Force Prediction

MD22 Ac-Ala3-NHMe

0.031Energy MAE

2

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Popular tasks

Interatomic Potential Prediction Energy Prediction Force and Energy Prediction Force Prediction Molecular Dynamics (State-to-State)

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