# Molecular Generation on ZINC250k (test) Source: [Molecular Generation on ZINC250k (test)]() Collection index: [llms.txt]() Data updated: 2026-05-04T08:37:02.122Z Evaluation of molecular generation models on the test split of the ZINC250k dataset, typically assessed using metrics like Validity, Uniqueness, and Frechet Copolymer Distance (FCD). 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) | ZINC250k (test) | | Metric | Validity | | Unit | PERCENT | | Direction | Higher is better | | Results loaded | 32 of 32 | | 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 - [Validity](): Higher is better; unit: PERCENT. - [Uniqueness](): Higher is better; unit: PERCENT. - [FCD](): Lower is better; unit: SCALAR. - [Diversity](): Higher is better; unit: PERCENT. - [Similarity](): Higher is better; unit: SCALAR. - [Novelty](): Higher is better; unit: PERCENT. - [Scaffold Diversity](): Higher is better; unit: PERCENT. - [Validity (w/ corr.)](): Higher is better; unit: PERCENT. - [NSPDK](): Lower is better; unit: SCALAR. ## Recorded results | Method | Validity | Result date | Report paper | | --- | --- | --- | --- | | JT-VAE | 100 | Not recorded | 6969c5e5e25ad2fa9d1ec722 | | GCPN | 100 | Not recorded | 6969c5e5e25ad2fa9d1ec722 | | MCEMOL | 100 | Not recorded | 6969c5e5e25ad2fa9d1ec722 | | MiCaM | 100 | Not recorded | 68fa4c2f1e209131ce94b356 | | CatFlow | 99.95 | Not recorded | 68fa4c2f1e209131ce94b356 | | CatFlow | 99.21 | Not recorded | 68fa7aa31e209131cea84474 | | HOG-Diff | 98.56 | Not recorded | 68fa4c2f1e209131ce94b356 | | DVS | 98.51 | Not recorded | 69f8280dc0f56ed843088a2b | | Quadratic | 98.47 | Not recorded | 69f8280dc0f56ed843088a2b | | DVS | 98.45 | Not recorded | 69f8280dc0f56ed843088a2b | | Fixed-Step | 98.39 | Not recorded | 69f8280dc0f56ed843088a2b | | Fixed-Step | 98.34 | Not recorded | 69f8280dc0f56ed843088a2b | | Quadratic | 98.33 | Not recorded | 69f8280dc0f56ed843088a2b | | Dirichlet FM | 97.52 | Not recorded | 68fa7aa31e209131cea84474 | | GDSS | 97.01 | Not recorded | 68fa7aa31e209131cea84474 | | GDSS | 97.01 | Not recorded | 68fa4c2f1e209131ce94b356 | | DeFoG | 94.97 | Not recorded | 68fa4c2f1e209131ce94b356 | | Flow Matching | 94.01 | Not recorded | 68fa7aa31e209131cea84474 | | GSDM | 92.7 | Not recorded | 68fa4c2f1e209131ce94b356 | | DiGress | 91.02 | Not recorded | 68fa4c2f1e209131ce94b356 | | GraphDF | 90.61 | Not recorded | 68fa4c2f1e209131ce94b356 | | SPECTRE | 90.2 | Not recorded | 68fa4c2f1e209131ce94b356 | | GraphArm | 88.23 | Not recorded | 68fa4c2f1e209131ce94b356 | | EDP-GNN | 82.97 | Not recorded | 68fa7aa31e209131cea84474 | | EDP-GNN | 82.97 | Not recorded | 68fa4c2f1e209131ce94b356 | | GraphAF | 68.47 | Not recorded | 68fa4c2f1e209131ce94b356 | | MoFlow | 63.11 | Not recorded | 68fa7aa31e209131cea84474 | | MoFlow | 63.11 | Not recorded | 68fa4c2f1e209131ce94b356 | | GraphVAE | 14 | Not recorded | 6969c5e5e25ad2fa9d1ec722 | | GraphEBM | 5.29 | Not recorded | 68fa7aa31e209131cea84474 | | GraphEBM | 5.29 | Not recorded | 68fa4c2f1e209131ce94b356 | | ORGAN | 2.2 | Not recorded | 6969c5e5e25ad2fa9d1ec722 | ### JT-VAE Validity: 100. Result ID: 6999b0c75698665ec4291b9c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GCPN Validity: 100. Result ID: 6999b0c75698665ec4291b9d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MCEMOL Validity: 100. Result ID: 6999b0c75698665ec4291ba0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MiCaM Validity: 100. Result ID: 69b3cc8947f34ce9249de1bd. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"false"}. This record does not assert independent reproduction. ### CatFlow Validity: 99.95. Result ID: 69b3cc8947f34ce9249de1c5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"false"}. This record does not assert independent reproduction. ### CatFlow Validity: 99.21. Result ID: 698b7a137a967eddb76eee37. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### HOG-Diff Validity: 98.56. Result ID: 69b3cc8947f34ce9249de1c7. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### DVS Validity: 98.51. Result ID: 69f85a9447f34ce924dc1631. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Solver":"Euler-Maruyama","Model":"GRUM"}. This record does not assert independent reproduction. ### Quadratic Validity: 98.47. Result ID: 69f85a9447f34ce924dc1633. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Solver":"Heun","Model":"GRUM"}. This record does not assert independent reproduction. ### DVS Validity: 98.45. Result ID: 69f85a9447f34ce924dc1634. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Solver":"Heun","Model":"GRUM"}. This record does not assert independent reproduction. ### Fixed-Step Validity: 98.39. Result ID: 69f85a9447f34ce924dc1632. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Solver":"Heun","Model":"GRUM"}. This record does not assert independent reproduction. ### Fixed-Step Validity: 98.34. Result ID: 69f85a9447f34ce924dc162f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Solver":"Euler-Maruyama","Model":"GRUM"}. This record does not assert independent reproduction. ### Quadratic Validity: 98.33. Result ID: 69f85a9447f34ce924dc1630. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Solver":"Euler-Maruyama","Model":"GRUM"}. This record does not assert independent reproduction. ### Dirichlet FM Validity: 97.52. Result ID: 698b7a137a967eddb76eee36. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GDSS Validity: 97.01. Result ID: 698b7a137a967eddb76eee34. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GDSS Validity: 97.01. Result ID: 69b3cc8947f34ce9249de1c2. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### DeFoG Validity: 94.97. Result ID: 69b3cc8947f34ce9249de1c6. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### Flow Matching Validity: 94.01. Result ID: 698b7a137a967eddb76eee35. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GSDM Validity: 92.7. Result ID: 69b3cc8947f34ce9249de1c0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"false"}. This record does not assert independent reproduction. ### DiGress Validity: 91.02. Result ID: 69b3cc8947f34ce9249de1c3. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"false"}. This record does not assert independent reproduction. ### GraphDF Validity: 90.61. Result ID: 69b3cc8947f34ce9249de1bb. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### SPECTRE Validity: 90.2. Result ID: 69b3cc8947f34ce9249de1bf. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"false"}. This record does not assert independent reproduction. ### GraphArm Validity: 88.23. Result ID: 69b3cc8947f34ce9249de1bc. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"false"}. This record does not assert independent reproduction. ### EDP-GNN Validity: 82.97. Result ID: 698b7a137a967eddb76eee32. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### EDP-GNN Validity: 82.97. Result ID: 69b3cc8947f34ce9249de1c1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### GraphAF Validity: 68.47. Result ID: 69b3cc8947f34ce9249de1ba. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### MoFlow Validity: 63.11. Result ID: 698b7a137a967eddb76eee31. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MoFlow Validity: 63.11. Result ID: 69b3cc8947f34ce9249de1c4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### GraphVAE Validity: 14. Result ID: 6999b0c75698665ec4291b9e. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GraphEBM Validity: 5.29. Result ID: 698b7a137a967eddb76eee33. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GraphEBM Validity: 5.29. Result ID: 69b3cc8947f34ce9249de1be. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Standard Deviations Reported":"true"}. This record does not assert independent reproduction. ### ORGAN Validity: 2.2. Result ID: 6999b0c75698665ec4291b9f. [Reporting 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.