# Property Optimization on ZINC250K (test) Source: [Property Optimization on ZINC250K (test)]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:21:05.924Z Evaluation of model performance on the property optimization task using the test split of the ZINC250K dataset, measured by 1st, 2nd, and 3rd order 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 | Property Optimization | | Dataset (including any stated split) | ZINC250K (test) | | Metric | 1st Order Metric | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 33 of 33 | | 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 - [1st Order Metric](): Lower is better; unit: SCALAR. - [2nd Order Metric](): Lower is better; unit: SCALAR. - [3rd Order Metric](): Lower is better; unit: SCALAR. ## Recorded results | Method | 1st Order Metric | Result date | Report paper | | --- | --- | --- | --- | | MRNN | 0.844 | Not recorded | 68fa5f351e209131ce9e83c3 | | MRNN | 0.844 | Not recorded | 68fa5f381e209131ce9e85a6 | | FREED | 0.92 | Not recorded | 68fa5f351e209131ce9e83c3 | | JT-VAE | 0.925 | Not recorded | 68fa5f351e209131ce9e83c3 | | JTVAE | 0.925 | Not recorded | 68fa5f381e209131ce9e85a6 | | MARS | 0.944 | Not recorded | 68fa5f351e209131ce9e83c3 | | GA | 0.946 | Not recorded | 68fa5f351e209131ce9e83c3 | | H-VAE\* | 0.947 | Not recorded | 68fa5f351e209131ce9e83c3 | | ModFlow | 0.947 | Not recorded | 68fa5f381e209131ce9e85a6 | | GCPN | 0.948 | Not recorded | 68fa5f351e209131ce9e83c3 | | GraphAF | 0.948 | Not recorded | 68fa5f351e209131ce9e83c3 | | GraphDF | 0.948 | Not recorded | 68fa5f351e209131ce9e83c3 | | F-VAE\* | 0.948 | Not recorded | 68fa5f351e209131ce9e83c3 | | PS-VAE | 0.948 | Not recorded | 68fa5f351e209131ce9e83c3 | | ZINC (dataset) | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | GCPN | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | GraphAF | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | GraphDF | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | MoFlow | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | ModFlow | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | ModFlow | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | ModFlow | 0.948 | Not recorded | 68fa5f381e209131ce9e85a6 | | JT-VAE | 5.3 | Not recorded | 68fa5f351e209131ce9e83c3 | | FREED | 6.74 | Not recorded | 68fa5f351e209131ce9e83c3 | | MARS | 7.24 | Not recorded | 68fa5f351e209131ce9e83c3 | | GCPN | 7.98 | Not recorded | 68fa5f351e209131ce9e83c3 | | MRNN | 8.63 | Not recorded | 68fa5f351e209131ce9e83c3 | | H-VAE\* | 11.41 | Not recorded | 68fa5f351e209131ce9e83c3 | | GraphAF | 12.23 | Not recorded | 68fa5f351e209131ce9e83c3 | | GA | 12.25 | Not recorded | 68fa5f351e209131ce9e83c3 | | F-VAE\* | 13.5 | Not recorded | 68fa5f351e209131ce9e83c3 | | GraphDF | 13.7 | Not recorded | 68fa5f351e209131ce9e83c3 | | PS-VAE | 13.95 | Not recorded | 68fa5f351e209131ce9e83c3 | ### MRNN 1st Order Metric: 0.844. Result ID: 698c63ad37894ef7d9ce07a0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### MRNN 1st Order Metric: 0.844. Result ID: 698c63c537894ef7d9ce0cfe. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### FREED 1st Order Metric: 0.92. Result ID: 698c63ad37894ef7d9ce07a5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### JT-VAE 1st Order Metric: 0.925. Result ID: 698c63ad37894ef7d9ce079e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### JTVAE 1st Order Metric: 0.925. Result ID: 698c63c537894ef7d9ce0cfc. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MARS 1st Order Metric: 0.944. Result ID: 698c63ad37894ef7d9ce07a4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GA 1st Order Metric: 0.946. Result ID: 698c63ad37894ef7d9ce07a3. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### H-VAE\* 1st Order Metric: 0.947. Result ID: 698c63ad37894ef7d9ce07a6. [Reporting paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### ModFlow 1st Order Metric: 0.947. Result ID: 698c63c537894ef7d9ce0d04. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Architecture":"JT-2D-EGNN"}. This record does not assert independent reproduction. ### GCPN 1st Order Metric: 0.948. Result ID: 698c63ad37894ef7d9ce079f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GraphAF 1st Order Metric: 0.948. Result ID: 698c63ad37894ef7d9ce07a1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GraphDF 1st Order Metric: 0.948. Result ID: 698c63ad37894ef7d9ce07a2. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### F-VAE\* 1st Order Metric: 0.948. Result ID: 698c63ad37894ef7d9ce07a7. [Reporting paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### PS-VAE 1st Order Metric: 0.948. Result ID: 698c63ad37894ef7d9ce07a8. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### ZINC (dataset) 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0cfb. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GCPN 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0cfd. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GraphAF 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0cff. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GraphDF 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0d00. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MoFlow 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0d01. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### ModFlow 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0d02. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Architecture":"2D-EGNN"}. This record does not assert independent reproduction. ### ModFlow 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0d03. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Architecture":"3D-EGNN"}. This record does not assert independent reproduction. ### ModFlow 1st Order Metric: 0.948. Result ID: 698c63c537894ef7d9ce0d05. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Architecture":"JT-3D-EGNN"}. This record does not assert independent reproduction. ### JT-VAE 1st Order Metric: 5.3. Result ID: 698bbeb87a967eddb7710b0a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### FREED 1st Order Metric: 6.74. Result ID: 698bbeb87a967eddb7710b11. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### MARS 1st Order Metric: 7.24. Result ID: 698bbeb87a967eddb7710b10. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GCPN 1st Order Metric: 7.98. Result ID: 698bbeb87a967eddb7710b0b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### MRNN 1st Order Metric: 8.63. Result ID: 698bbeb87a967eddb7710b0c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### H-VAE\* 1st Order Metric: 11.41. Result ID: 698bbeb87a967eddb7710b12. [Reporting paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GraphAF 1st Order Metric: 12.23. Result ID: 698bbeb87a967eddb7710b0d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GA 1st Order Metric: 12.25. Result ID: 698bbeb87a967eddb7710b0f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### F-VAE\* 1st Order Metric: 13.5. Result ID: 698bbeb87a967eddb7710b13. [Reporting paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### GraphDF 1st Order Metric: 13.7. Result ID: 698bbeb87a967eddb7710b0e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. ### PS-VAE 1st Order Metric: 13.95. Result ID: 698bbeb87a967eddb7710b14. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"max atoms":60}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.