# Goal-directed molecule generation on ZINC250K Source: [Goal-directed molecule generation on ZINC250K]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:38:58.897Z Evaluation of models for goal-directed molecule generation using the ZINC250K dataset, assessed via specific metrics including molecule rediscovery rates, similarity scores, and Multi-Objective Property Optimization (MPO) for various target compounds. 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) | ZINC250K | | Metric | Celecoxib Rediscovery Rate | | Unit | PERCENT | | Direction | Higher is better | | Results loaded | 13 of 13 | | 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](): Higher is better; unit: PERCENT. - [Troglitazone Rediscovery Rate](): Higher is better; unit: PERCENT. - [Thiothixene Rediscovery Rate](): Higher is better; unit: PERCENT. - [Aripiprazole Similarity Score](): Higher is better; unit: SCALAR. - [Albuterol Similarity Score](): Higher is better; unit: SCALAR. - [Mestranol Similarity Score](): Higher is better; unit: SCALAR. - [C11H24 Rediscovery Rate](): Higher is better; unit: PERCENT. - [C9H10N2O2PF2C1 Rediscovery Rate](): Higher is better; unit: PERCENT. - [Median Molecules (Set 1) Success Rate](): Higher is better; unit: PERCENT. - [Median Molecules (Set 2) Success Rate](): Higher is better; unit: PERCENT. - [Osimertinib MPO Score](): Higher is better; unit: SCALAR. - [Fexofenadine MPO Score](): Higher is better; unit: SCALAR. - [Ranolazine MPO Score](): Higher is better; unit: SCALAR. - [Perindopril MPO Score](): Higher is better; unit: SCALAR. - [Amlodipine MPO Score](): Higher is better; unit: SCALAR. - [Sitagliptin MPO Score](): Higher is better; unit: SCALAR. - [Zaleplon MPO Score](): Higher is better; unit: SCALAR. - [Valsartan SMARTS Match Rate](): Higher is better; unit: PERCENT. - [Decorrelation Hop Rate](): Higher is better; unit: PERCENT. - [Scaffold Hop Rate](): Higher is better; unit: PERCENT. - [PARP1 Score](): Higher is better; unit: SCALAR. - [FA7 Score](): Higher is better; unit: SCALAR. - [5HT1B Score](): Higher is better; unit: SCALAR. - [BRAF Score](): Higher is better; unit: SCALAR. - [JAK2 Score](): Higher is better; unit: SCALAR. ## Recorded results | Method | Celecoxib Rediscovery Rate | Result date | Report paper | | --- | --- | --- | --- | | PS-VAE | 45.1 | Not recorded | 68fa5f351e209131ce9e83c3 | | F-VAE\* | 31 | Not recorded | 68fa5f351e209131ce9e83c3 | | H-VAE\* | 25.2 | Not recorded | 68fa5f351e209131ce9e83c3 | | JT-VAE | 24.5 | Not recorded | 68fa5f351e209131ce9e83c3 | | HierVAE | 22.3 | Not recorded | 68fa5f351e209131ce9e83c3 | | MARS | 13.7 | Not recorded | 68fa5f351e209131ce9e83c3 | | GA | 7.3 | Not recorded | 68fa5f351e209131ce9e83c3 | ### PS-VAE Celecoxib Rediscovery Rate: 45.1. Result ID: 698bbeb87a967eddb7710b4a. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Vocabulary":"Principal subgraphs"}. This record does not assert independent reproduction. ### F-VAE\* Celecoxib Rediscovery Rate: 31. Result ID: 698bbeb87a967eddb7710b47. [Reporting paper]() Recorded evaluation configuration: {"Vocabulary":"FREED"}. This record does not assert independent reproduction. ### H-VAE\* Celecoxib Rediscovery Rate: 25.2. Result ID: 698bbeb87a967eddb7710b46. [Reporting paper]() Recorded evaluation configuration: {"Vocabulary":"HierVAE"}. This record does not assert independent reproduction. ### JT-VAE Celecoxib Rediscovery Rate: 24.5. Result ID: 698bbeb87a967eddb7710b44. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### HierVAE Celecoxib Rediscovery Rate: 22.3. Result ID: 698bbeb87a967eddb7710b48. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MARS Celecoxib Rediscovery Rate: 13.7. Result ID: 698bbeb87a967eddb7710b49. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GA Celecoxib Rediscovery Rate: 7.3. Result ID: 698bbeb87a967eddb7710b45. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.