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Benchmarks
State-to-Trajectory (S2T) Prediction on MD17
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5.06
S2T Error (Aspirin)
MACE
4.8768
6.1134
7.35
8.5866
Oct 7, 2025
S2T Error (Aspirin)
S2T Error (Ethanol)
S2T Error (Malonaldehyde)
S2T Error (Naphthalene)
S2T Error (Salicylic)
S2T Error (Toluene)
S2T Error (Uracil)
Updated 1mo ago
Evaluation Results
Method
Method
Links
S2T Error (Aspirin)
S2T Error (Ethanol)
S2T Error (Malonaldehyde)
S2T Error (Naphthalene)
S2T Error (Salicylic)
S2T Error (Toluene)
S2T Error (Uracil)
MACE
Prediction Mode=S2T
2025.10
5.06
2.84
16.09
0.57
0.55
3.26
1.08
ATOM
Prediction Mode=S2T
2025.10
5.62
2.62
12.49
0.43
0.86
2.27
0.61
EGNN-R
Prediction Mode=S2T
2025.10
7.35
3.21
10.75
0.34
1.09
4.53
0.89
EGNN-S
Prediction Mode=S2T
2025.10
9.01
3.21
11.2
0.42
1.41
4.86
0.65
EGNO
Prediction Mode=S2T
2025.10
9.64
4.57
12.92
0.39
0.9
10.99
0.58
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