# Molecular Generation on parp1 (top-hit 5% docking score)

Source: [Molecular Generation on parp1 (top-hit 5% docking score)](<https://www.sota2.com/research/sota/molecular-generation-on-parp1-top-hit-5-percent-docking-score>)

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

Data updated: 2026-04-03T08:08:31.421Z

Evaluation of models performing Molecular Generation on the parp1 dataset, specifically measured using the top-hit 5% docking score.

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 Generation |
| Dataset (including any stated split) | parp1 |
| Metric | Top-Hit 5% Docking Score (kcal/mol) |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 29 of 29 |
| 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

- [Top-Hit 5% Docking Score (kcal/mol)](<https://www.sota2.com/research/sota/molecular-generation-on-parp1-top-hit-5-percent-docking-score.md?metric=Top-Hit%205%25%20Docking%20Score%20(kcal%2Fmol)>): Lower is better; unit: SCALAR.

## Recorded results

| Method | Top-Hit 5% Docking Score (kcal/mol) | Result date | Report paper |
| --- | --- | --- | --- |
| SoftMol | -14.168 | Not recorded | 697c3b71a8b01e76cc8da770 |
| SoftMol | -13.977 | Not recorded | 697c3b71a8b01e76cc8da770 |
| f-RAG | -12.945 | Not recorded | 697c3b71a8b01e76cc8da770 |
| GEAM | -12.891 | Not recorded | 697c3b71a8b01e76cc8da770 |
| ChemBFN | -12.455 | Not recorded | 68fa494e1e209131ce9361cd |
| ChemBFN | -12.358 | Not recorded | 68fa494e1e209131ce9361cd |
| GenMol | -11.773 | Not recorded | 697c3b71a8b01e76cc8da770 |
| MOOD-S++ | -10.961 | Not recorded | 69cf49810636e5bf4afcda09 |
| Graph-GA | -10.949 | Not recorded | 697c3b71a8b01e76cc8da770 |
| MOOD | -10.865 | Not recorded | 697c3b71a8b01e76cc8da770 |
| MOOD | -10.865 | Not recorded | 68fa494e1e209131ce9361cd |
| MOOD | -10.865 | Not recorded | 69cf49810636e5bf4afcda09 |
| RationaleRL | -10.663 | Not recorded | 697c3b71a8b01e76cc8da770 |
| FREED | -10.579 | Not recorded | 697c3b71a8b01e76cc8da770 |
| FREED | -10.427 | Not recorded | 68fa494e1e209131ce9361cd |
| PS-VAE | -9.978 | Not recorded | 697c3b71a8b01e76cc8da770 |
| GDSS | -9.967 | Not recorded | 68fa494e1e209131ce9361cd |
| MARS | -9.716 | Not recorded | 697c3b71a8b01e76cc8da770 |
| HierVAE | -9.487 | Not recorded | 697c3b71a8b01e76cc8da770 |
| HierVAE | -9.487 | Not recorded | 68fa494e1e209131ce9361cd |
| JTVAE | -9.482 | Not recorded | 697c3b71a8b01e76cc8da770 |
| GEGL | -9.329 | Not recorded | 697c3b71a8b01e76cc8da770 |
| Genetic GFN | -9.227 | Not recorded | 697c3b71a8b01e76cc8da770 |
| REINVENT | -8.702 | Not recorded | 697c3b71a8b01e76cc8da770 |
| REINVENT | -8.702 | Not recorded | 68fa494e1e209131ce9361cd |
| RetMol | -8.59 | Not recorded | 697c3b71a8b01e76cc8da770 |
| GA+D | -8.365 | Not recorded | 697c3b71a8b01e76cc8da770 |
| MORLD | -7.532 | Not recorded | 697c3b71a8b01e76cc8da770 |
| MORLD | -7.532 | Not recorded | 68fa494e1e209131ce9361cd |

### SoftMol

Top-Hit 5% Docking Score (kcal/mol): -14.168. Result ID: 6998f77e5698665ec45c9b0e.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

Recorded evaluation configuration: {"unconstrained":true}. This record does not assert independent reproduction.

### SoftMol

Top-Hit 5% Docking Score (kcal/mol): -13.977. Result ID: 6998f77e5698665ec45c9b0d.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

Recorded evaluation configuration: {"unconstrained":false}. This record does not assert independent reproduction.

### f-RAG

Top-Hit 5% Docking Score (kcal/mol): -12.945. Result ID: 6998f77e5698665ec45c9b0b.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa75be1e209131cea69a42.md>)

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

### GEAM

Top-Hit 5% Docking Score (kcal/mol): -12.891. Result ID: 6998f77e5698665ec45c9b0a.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa736b1e209131cea5c644.md>)

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

### ChemBFN

Top-Hit 5% Docking Score (kcal/mol): -12.455. Result ID: 699a89e85698665ec414033d.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

Recorded evaluation configuration: {"Strategy":"strategy 3","Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### ChemBFN

Top-Hit 5% Docking Score (kcal/mol): -12.358. Result ID: 699a89e85698665ec414033e.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

Recorded evaluation configuration: {"Strategy":"strategy 4","Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### GenMol

Top-Hit 5% Docking Score (kcal/mol): -11.773. Result ID: 6998f77e5698665ec45c9b0c.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa7a241e209131cea81483.md>)

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

### MOOD-S++

Top-Hit 5% Docking Score (kcal/mol): -10.961. Result ID: 69cf756747f34ce924b92f76.

[Reporting paper](<https://www.sota2.com/research/paper/69cf49810636e5bf4afcda09.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69cf49810636e5bf4afcda09.md>)

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

### Graph-GA

Top-Hit 5% Docking Score (kcal/mol): -10.949. Result ID: 6998f77e5698665ec45c9aff.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

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

### MOOD

Top-Hit 5% Docking Score (kcal/mol): -10.865. Result ID: 6998f77e5698665ec45c9b07.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa44741e209131ce911457.md>)

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

### MOOD

Top-Hit 5% Docking Score (kcal/mol): -10.865. Result ID: 699a89e85698665ec414033c.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa44741e209131ce911457.md>)

Recorded evaluation configuration: {"Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### MOOD

Top-Hit 5% Docking Score (kcal/mol): -10.865. Result ID: 69cf756747f34ce924b92f75.

[Reporting paper](<https://www.sota2.com/research/paper/69cf49810636e5bf4afcda09.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa44741e209131ce911457.md>)

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

### RationaleRL

Top-Hit 5% Docking Score (kcal/mol): -10.663. Result ID: 6998f77e5698665ec45c9b03.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa67d21e209131cea18ad1.md>)

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

### FREED

Top-Hit 5% Docking Score (kcal/mol): -10.579. Result ID: 6998f77e5698665ec45c9b04.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f221e209131ce9e7cd3.md>)

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

### FREED

Top-Hit 5% Docking Score (kcal/mol): -10.427. Result ID: 699a89e85698665ec414033a.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f221e209131ce9e7cd3.md>)

Recorded evaluation configuration: {"Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### PS-VAE

Top-Hit 5% Docking Score (kcal/mol): -9.978. Result ID: 6998f77e5698665ec45c9b06.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f351e209131ce9e83c3.md>)

[Implementation](<https://github.com/THUNLP-MT/PS-VAE>)

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

### GDSS

Top-Hit 5% Docking Score (kcal/mol): -9.967. Result ID: 699a89e85698665ec414033b.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6cc81e209131cea35fa6.md>)

Recorded evaluation configuration: {"Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### MARS

Top-Hit 5% Docking Score (kcal/mol): -9.716. Result ID: 6998f77e5698665ec45c9b05.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f191e209131ce9e7868.md>)

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

### HierVAE

Top-Hit 5% Docking Score (kcal/mol): -9.487. Result ID: 6998f77e5698665ec45c9b01.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa675a1e209131cea15c36.md>)

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

### HierVAE

Top-Hit 5% Docking Score (kcal/mol): -9.487. Result ID: 699a89e85698665ec4140339.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa675a1e209131cea15c36.md>)

Recorded evaluation configuration: {"Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### JTVAE

Top-Hit 5% Docking Score (kcal/mol): -9.482. Result ID: 6998f77e5698665ec45c9afd.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa658c1e209131cea0b09c.md>)

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

### GEGL

Top-Hit 5% Docking Score (kcal/mol): -9.329. Result ID: 6998f77e5698665ec45c9b02.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f0b1e209131ce9e72c7.md>)

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

### Genetic GFN

Top-Hit 5% Docking Score (kcal/mol): -9.227. Result ID: 6998f77e5698665ec45c9b09.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f6b1e209131ce9e9a81.md>)

[Implementation](<https://github.com/hyeonahkimm/genetic_gfn>)

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

### REINVENT

Top-Hit 5% Docking Score (kcal/mol): -8.702. Result ID: 6998f77e5698665ec45c9afc.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa639a1e209131ce9ff868.md>)

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

### REINVENT

Top-Hit 5% Docking Score (kcal/mol): -8.702. Result ID: 699a89e85698665ec4140337.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa639a1e209131ce9ff868.md>)

Recorded evaluation configuration: {"Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

### RetMol

Top-Hit 5% Docking Score (kcal/mol): -8.59. Result ID: 6998f77e5698665ec45c9b08.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f491e209131ce9e8c0b.md>)

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

### GA+D

Top-Hit 5% Docking Score (kcal/mol): -8.365. Result ID: 6998f77e5698665ec45c9afe.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa3b4e1e209131ce8d1e00.md>)

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

### MORLD

Top-Hit 5% Docking Score (kcal/mol): -7.532. Result ID: 6998f77e5698665ec45c9b00.

[Reporting paper](<https://www.sota2.com/research/paper/697c3b71a8b01e76cc8da770.md>)

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

### MORLD

Top-Hit 5% Docking Score (kcal/mol): -7.532. Result ID: 699a89e85698665ec4140338.

[Reporting paper](<https://www.sota2.com/research/paper/68fa494e1e209131ce9361cd.md>)

Recorded evaluation configuration: {"Sampling steps":"1,000","Representation format":"SELFIES"}. This record does not assert independent reproduction.

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