Alanine Dipeptide
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Transition Path Sampling | Alanine Dipeptide | Min Energy-15.95 | 9 | |
| Boundary Point Transition Path | Alanine Dipeptide | EPD7.92 | 8 | |
| Sample Generation | Alanine Dipeptide (test) | Total Time (h)0.84 | 7 | |
| Boltzmann distribution approximation | Alanine dipeptide (test) | KLD0.002 | 7 | |
| Boltzmann Generation | Alanine Dipeptide d = 60 | NLL214.358 | 5 | |
| Boltzmann Distribution Modeling | Alanine Dipeptide d=60 (test) | Target Evaluations5 | 5 | |
| Coarse-grained molecular sampling | Alanine dipeptide Heavy Atom resolution | JS Divergence0.0075 | 5 | |
| Boltzmann distribution sampling | Alanine Dipeptide Cartesian coordinates 300K | Lambda K-hat3.38 | 4 | |
| Molecular conformation sampling | Alanine Dipeptide (ALA2) d = 66 | DJS (phi, psi)0.068 | 4 | |
| Molecular distribution modeling | Alanine dipeptide | Total Time7.65 | 4 | |
| Coarse-grained molecular sampling | Alanine dipeptide Core Beta resolution | JS Divergence0.0079 | 4 | |
| Molecular distribution matching | Alanine Dipeptide | Ram-T-W20.059 | 3 | |
| Free energy difference estimation | Alanine Dipeptide (ALDP-imp vs ALDP-vac) solvation T = 300K | Metric- | 0 | |
| Free energy estimation | Alanine dipeptide semi-empirical force field | Metric- | 0 |
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