# Molecular Sampling on Alanine Tripeptide (ATP) at 300K

Source: [Molecular Sampling on Alanine Tripeptide (ATP) at 300K](<https://www.sota2.com/research/sota/molecular-sampling-on-alanine-tripeptide-atp-at-300k>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-06-01T10:25:10.779Z

Evaluation of molecular sampling performance on the Alanine Tripeptide (ATP) system simulated at 300K temperature, measured using metrics like Rama-KL divergence and energy/time weighted metrics (W1, W2, T-W2).

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

| Scope | Recorded value |
| --- | --- |
| Task | Molecular Sampling |
| Dataset (including any stated split) | Alanine Tripeptide (ATP) at 300K |
| Metric | Rama-KL Divergence |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 6 of 6 |
| Coverage | All results currently returned for this benchmark |

Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol.

## Metrics

- [Rama-KL Divergence](<https://www.sota2.com/research/sota/molecular-sampling-on-alanine-tripeptide-atp-at-300k.md?metric=Rama-KL%20Divergence>): Lower is better; unit: SCALAR.

- [Energy-W1 Score](<https://www.sota2.com/research/sota/molecular-sampling-on-alanine-tripeptide-atp-at-300k.md?metric=Energy-W1%20Score>): Lower is better; unit: SCALAR.

- [Energy-W2 Score](<https://www.sota2.com/research/sota/molecular-sampling-on-alanine-tripeptide-atp-at-300k.md?metric=Energy-W2%20Score>): Lower is better; unit: SCALAR.

- [T-W2 Score](<https://www.sota2.com/research/sota/molecular-sampling-on-alanine-tripeptide-atp-at-300k.md?metric=T-W2%20Score>): Lower is better; unit: SCALAR.

- [Energy Evaluations Count](<https://www.sota2.com/research/sota/molecular-sampling-on-alanine-tripeptide-atp-at-300k.md?metric=Energy%20Evaluations%20Count>): Higher is better; unit: SCALAR.

## Recorded results

| Method | Rama-KL Divergence | Result date | Report paper |
| --- | --- | --- | --- |
| SITA | 0.361 | Not recorded | 6a1d123adbd7150506f841d0 |
| PITA | 1.209 | Not recorded | 6a1d123adbd7150506f841d0 |
| TA-BG | 2.078 | Not recorded | 6a1d123adbd7150506f841d0 |
| PITA | 8.535 | Not recorded | 6a1d123adbd7150506f841d0 |
| MD-Diff | 9.662 | Not recorded | 6a1d123adbd7150506f841d0 |
| TA-BG | 14.988 | Not recorded | 6a1d123adbd7150506f841d0 |

### SITA

Rama-KL Divergence: 0.361. Result ID: 6a1d5d4cfbc373592c173cec.

[Reporting paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Method origin paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Implementation](<https://github.com/countrsignal/sita>)

Recorded evaluation configuration: {"Relaxation":"None"}. This record does not assert independent reproduction.

### PITA

Rama-KL Divergence: 1.209. Result ID: 6a1d5d4cfbc373592c173ce7.

[Reporting paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa79911e209131cea7e489.md>)

Recorded evaluation configuration: {"Relaxation":"MD refinement"}. This record does not assert independent reproduction.

### TA-BG

Rama-KL Divergence: 2.078. Result ID: 6a1d5d4cfbc373592c173ce9.

[Reporting paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa79851e209131cea7dfd1.md>)

Recorded evaluation configuration: {"Relaxation":"MD refinement"}. This record does not assert independent reproduction.

### PITA

Rama-KL Divergence: 8.535. Result ID: 6a1d5d4cfbc373592c173ce8.

[Reporting paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa79911e209131cea7e489.md>)

Recorded evaluation configuration: {"Relaxation":"None"}. This record does not assert independent reproduction.

### MD-Diff

Rama-KL Divergence: 9.662. Result ID: 6a1d5d4cfbc373592c173ceb.

[Reporting paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa79911e209131cea7e489.md>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### TA-BG

Rama-KL Divergence: 14.988. Result ID: 6a1d5d4cfbc373592c173cea.

[Reporting paper](<https://www.sota2.com/research/paper/6a1d123adbd7150506f841d0.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa79851e209131cea7dfd1.md>)

Recorded evaluation configuration: {"Relaxation":"None"}. This record does not assert independent reproduction.

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