# Goal-directed Molecule Generation on QM9

Source: [Goal-directed Molecule Generation on QM9](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9>)

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

Data updated: 2026-02-26T05:38:58.878Z

Evaluation of generative models on the QM9 dataset focused on achieving specific molecular properties, measured using metrics like Multi-Objective Property Optimization (MPO) scores, drug rediscovery rates, and scaffold hopping success.

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 | Goal-directed molecule generation |
| Dataset (including any stated split) | QM9 |
| Metric | Celecoxib Rediscovery Rate |
| Unit | SCALAR |
| 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

- [Celecoxib Rediscovery Rate](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Celecoxib%20Rediscovery%20Rate>): Higher is better; unit: SCALAR.

- [Troglitazone Rediscovery Rate](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Troglitazone%20Rediscovery%20Rate>): Higher is better; unit: SCALAR.

- [Thiothixene Rediscovery Rate](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Thiothixene%20Rediscovery%20Rate>): Higher is better; unit: SCALAR.

- [Aripiprazole Similarity](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Aripiprazole%20Similarity>): Higher is better; unit: SCALAR.

- [Albuterol Similarity](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Albuterol%20Similarity>): Higher is better; unit: SCALAR.

- [Mestranol Similarity](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Mestranol%20Similarity>): Higher is better; unit: SCALAR.

- [C11H24 Property Value](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=C11H24%20Property%20Value>): Higher is better; unit: SCALAR.

- [C9H10N2O2PF2C1 Property Value](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=C9H10N2O2PF2C1%20Property%20Value>): Higher is better; unit: SCALAR.

- [Median Molecules (Set 1)](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Median%20Molecules%20(Set%201)>): Higher is better; unit: SCALAR.

- [Median Molecules (Set 2)](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Median%20Molecules%20(Set%202)>): Higher is better; unit: SCALAR.

- [Osimertinib MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Osimertinib%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Fexofenadine MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Fexofenadine%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Ranolazine MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Ranolazine%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Perindopril MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Perindopril%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Amlodipine MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Amlodipine%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Sitagliptin MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Sitagliptin%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Zaleplon MPO Score](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Zaleplon%20MPO%20Score>): Higher is better; unit: SCALAR.

- [Valsartan SMARTS Match Success](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Valsartan%20SMARTS%20Match%20Success>): Higher is better; unit: SCALAR.

- [Deco Hop Success Rate](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Deco%20Hop%20Success%20Rate>): Higher is better; unit: SCALAR.

- [Scaffold Hop Success Rate](<https://www.sota2.com/research/sota/goal-directed-molecule-generation-on-qm9.md?metric=Scaffold%20Hop%20Success%20Rate>): Higher is better; unit: SCALAR.

## Recorded results

| Method | Celecoxib Rediscovery Rate | Result date | Report paper |
| --- | --- | --- | --- |
| PS-VAE | 0.21 | Not recorded | 68fa5f351e209131ce9e83c3 |
| F-VAE\* | 0.129 | Not recorded | 68fa5f351e209131ce9e83c3 |
| H-VAE\* | 0.111 | Not recorded | 68fa5f351e209131ce9e83c3 |
| GA | 0.106 | Not recorded | 68fa5f351e209131ce9e83c3 |
| HierVAE | 0.059 | Not recorded | 68fa5f351e209131ce9e83c3 |
| JT-VAE | 0.056 | Not recorded | 68fa5f351e209131ce9e83c3 |
| MARS | 0.023 | Not recorded | 68fa5f351e209131ce9e83c3 |

### PS-VAE

Celecoxib Rediscovery Rate: 0.21. Result ID: 698bbeb87a967eddb7710b51.

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

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

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

Recorded evaluation configuration: {"Vocabulary":"Principal subgraphs"}. This record does not assert independent reproduction.

### F-VAE\*

Celecoxib Rediscovery Rate: 0.129. Result ID: 698bbeb87a967eddb7710b4e.

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

Recorded evaluation configuration: {"Vocabulary":"FREED"}. This record does not assert independent reproduction.

### H-VAE\*

Celecoxib Rediscovery Rate: 0.111. Result ID: 698bbeb87a967eddb7710b4d.

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

Recorded evaluation configuration: {"Vocabulary":"HierVAE"}. This record does not assert independent reproduction.

### GA

Celecoxib Rediscovery Rate: 0.106. Result ID: 698bbeb87a967eddb7710b4c.

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

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

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

### HierVAE

Celecoxib Rediscovery Rate: 0.059. Result ID: 698bbeb87a967eddb7710b4f.

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

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

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

### JT-VAE

Celecoxib Rediscovery Rate: 0.056. Result ID: 698bbeb87a967eddb7710b4b.

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

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

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

### MARS

Celecoxib Rediscovery Rate: 0.023. Result ID: 698bbeb87a967eddb7710b50.

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

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

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

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