# Molecular conformation sampling on alanine tripeptide (ATP) (test)

Source: [Molecular conformation sampling on alanine tripeptide (ATP) (test)](<https://www.sota2.com/research/sota/molecular-conformation-sampling-on-alanine-tripeptide-atp-test>)

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

Data updated: 2026-06-01T10:25:10.703Z

Evaluation of molecular conformation sampling performance on the Alanine Tripeptide (ATP) system, evaluated on the test set, using W1 and W2 metrics.

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 conformation sampling |
| Dataset (including any stated split) | alanine tripeptide (ATP) (test) |
| Metric | W1 Score (ATP) |
| Unit | PERCENT |
| Direction | Higher is better |
| Results loaded | 7 of 7 |
| 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

- [W1 Score (ATP)](<https://www.sota2.com/research/sota/molecular-conformation-sampling-on-alanine-tripeptide-atp-test.md?metric=W1%20Score%20(ATP)>): Higher is better; unit: PERCENT.

- [W2 Score (ATP)](<https://www.sota2.com/research/sota/molecular-conformation-sampling-on-alanine-tripeptide-atp-test.md?metric=W2%20Score%20(ATP)>): Higher is better; unit: PERCENT.

## Recorded results

| Method | W1 Score (ATP) | Result date | Report paper |
| --- | --- | --- | --- |
| PITA (w/o relax.) | 40.5 | Not recorded | 6a1d123adbd7150506f841d0 |
| TA-BG (w/o relax.) | 32.1 | Not recorded | 6a1d123adbd7150506f841d0 |
| SITA (w/o relax.) | 31.1 | Not recorded | 6a1d123adbd7150506f841d0 |
| PITA | 27.2 | Not recorded | 6a1d123adbd7150506f841d0 |
| SITA (w/o relax.) | 17.9 | Not recorded | 6a1d123adbd7150506f841d0 |
| TA-BG | 8.2 | Not recorded | 6a1d123adbd7150506f841d0 |
| MD-Diff | 5.9 | Not recorded | 6a1d123adbd7150506f841d0 |

### PITA (w/o relax.)

W1 Score (ATP): 40.5. Result ID: 6a1d5d4cfbc373592c173cdc.

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

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

Recorded evaluation configuration: {"Sampling Protocol":"first-frame down-sampling"}. This record does not assert independent reproduction.

### TA-BG (w/o relax.)

W1 Score (ATP): 32.1. Result ID: 6a1d5d4cfbc373592c173cde.

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

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

Recorded evaluation configuration: {"Sampling Protocol":"first-frame down-sampling"}. This record does not assert independent reproduction.

### SITA (w/o relax.)

W1 Score (ATP): 31.1. Result ID: 6a1d5d4cfbc373592c173ce0.

[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: {"Sampling Protocol":"first-frame down-sampling"}. This record does not assert independent reproduction.

### PITA

W1 Score (ATP): 27.2. Result ID: 6a1d5d4cfbc373592c173cdb.

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

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

Recorded evaluation configuration: {"Sampling Protocol":"first-frame down-sampling"}. This record does not assert independent reproduction.

### SITA (w/o relax.)

W1 Score (ATP): 17.9. Result ID: 6a1d5d4cfbc373592c173ce1.

[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: {"Sampling Protocol":"uniform frame sampling"}. This record does not assert independent reproduction.

### TA-BG

W1 Score (ATP): 8.2. Result ID: 6a1d5d4cfbc373592c173cdd.

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

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

Recorded evaluation configuration: {"Sampling Protocol":"first-frame down-sampling"}. This record does not assert independent reproduction.

### MD-Diff

W1 Score (ATP): 5.9. Result ID: 6a1d5d4cfbc373592c173cdf.

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

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

Recorded evaluation configuration: {"Sampling Protocol":"first-frame down-sampling"}. This record does not assert independent reproduction.

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