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Alanine Dipeptide

Benchmarks

Task NameDataset NameSOTA ResultTrend
Molecular system generationAlanine-Dipeptide
PMF Squared Error0.058
36
Identification of backbone dihedralsAlanine dipeptide d = 45 (750k frames)
Correlation |r(psi)|0.753
10
Transition Path SamplingAlanine Dipeptide
Min Energy-15.95
9
Boundary Point Transition PathAlanine Dipeptide
EPD7.92
8
Sample GenerationAlanine Dipeptide (test)
Total Time (h)0.84
7
Boltzmann distribution approximationAlanine dipeptide (test)
KLD0.002
7
Molecular conformation samplingalanine dipeptide (ADP) (test)
W10.089
6
Molecular SamplingAlanine Dipeptide 300K
Rama-KL0.517
5
Molecular conformer generationAlanine Dipeptide (ALDP) (val)
ELBO-179.5
5
Energy-based modelingAlanine dipeptide (test)
IID JS Divergence0.0063
5
Molecular Boltzmann Distribution Samplingalanine dipeptide
KL Divergence (phi)0.02
5
Boltzmann GenerationAlanine Dipeptide d = 60
NLL214.358
5
Boltzmann Distribution ModelingAlanine Dipeptide d=60 (test)
Target Evaluations5
5
Coarse-grained molecular samplingAlanine dipeptide Heavy Atom resolution
JS Divergence0.0075
5
Generative ModelingAlanine Dipeptide
JSD (ψ Angle)0.031
4
Boltzmann distribution samplingAlanine Dipeptide Cartesian coordinates 300K
Lambda K-hat3.38
4
Molecular conformation samplingAlanine Dipeptide (ALA2) d = 66
DJS (phi, psi)0.068
4
Molecular distribution modelingAlanine dipeptide
Total Time7.65
4
Coarse-grained molecular samplingAlanine dipeptide Core Beta resolution
JS Divergence0.0079
4
Molecular distribution matchingAlanine Dipeptide
Ram-T-W20.059
3
Free energy difference estimationAlanine Dipeptide (ALDP-imp vs ALDP-vac) solvation T = 300K
Metric-
0
Free energy estimationAlanine dipeptide semi-empirical force field
Metric-
0
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