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Benchmarks
Trajectory Inference on MD17 Delta T = 3000
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0.849
Aspirin Performance (MD17)
ATOM
-0.82124
10.45288
21.727
33.00112
Oct 7, 2025
Aspirin Performance (MD17)
Ethanol Performance (MD17)
Malonaldehyde Performance (MD17)
Naphthalene Performance (MD17)
Salicylic Performance (MD17)
Toluene Performance (MD17)
Uracil Performance (MD17)
Updated 1mo ago
Evaluation Results
Method
Method
Links
Aspirin Performance (MD17)
Ethanol Performance (MD17)
Malonaldehyde Performance (MD17)
Naphthalene Performance (MD17)
Salicylic Performance (MD17)
Toluene Performance (MD17)
Uracil Performance (MD17)
ATOM
Precision=float32
2025.10
0.849
0.259
0.714
0.467
0.45
0.341
0.373
Lennard-Jones
Precision=float32
2025.10
2.499
1.604
1.529
2.174
1.981
1.906
1.804
AMBER
Precision=float32
2025.10
37.746
38.512
36.806
38.512
37.621
38.061
-
MACE-OFF
Precision=float32
2025.10
42.605
39.656
39.782
39.916
39.62
40.271
40.166
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