# De Novo Molecular Generation on ZINC Curated 22 (test) Source: [De Novo Molecular Generation on ZINC Curated 22 (test)]() Collection index: [llms.txt]() Data updated: 2026-02-26T06:08:09.807Z Evaluation of models performing De Novo Molecular Generation specifically on the test split of the ZINC Curated 22 dataset, assessed using metrics like Validity, Uniqueness, Quality, Docking-Filter success, and Diversity. 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 | De Novo Molecular Generation | | Dataset (including any stated split) | ZINC Curated 22 (test) | | Metric | Validity (%) | | Unit | PERCENT | | Direction | Higher is better | | Results loaded | 17 of 17 | | 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. - [Quality (%)](): Higher is better; unit: PERCENT. - [Docking-Filter (%)](): Higher is better; unit: PERCENT. - [Diversity](): Higher is better; unit: SCALAR. ## Recorded results | Method | Validity (%) | Result date | Report paper | | --- | --- | --- | --- | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 1 | Not recorded | 697c3b71a8b01e76cc8da770 | | GenMol | 0.999 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.999 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.999 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.998 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.996 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.991 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.983 | Not recorded | 697c3b71a8b01e76cc8da770 | | SoftBD | 0.967 | Not recorded | 697c3b71a8b01e76cc8da770 | | SAFE-GPT | 0.932 | Not recorded | 697c3b71a8b01e76cc8da770 | ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b61. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.95,"τ (softmax temperature)":0.9,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b62. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.95,"τ (softmax temperature)":1,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b63. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.95,"τ (softmax temperature)":1.1,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b66. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.9,"τ (softmax temperature)":0.9,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b67. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.9,"τ (softmax temperature)":1,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b68. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.9,"τ (softmax temperature)":1.1,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b69. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.9,"τ (softmax temperature)":1.2,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 1. Result ID: 6998f77e5698665ec45c9b6a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.9,"τ (softmax temperature)":1.3,"K\_sample":2}. This record does not assert independent reproduction. ### GenMol Validity (%): 0.999. Result ID: 6998f77e5698665ec45c9b5b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Parameters":"89M"}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.999. Result ID: 6998f77e5698665ec45c9b64. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.95,"τ (softmax temperature)":1.2,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.999. Result ID: 6998f77e5698665ec45c9b65. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":0.95,"τ (softmax temperature)":1.3,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.998. Result ID: 6998f77e5698665ec45c9b5c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":1,"τ (softmax temperature)":0.9,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.996. Result ID: 6998f77e5698665ec45c9b5d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":1,"τ (softmax temperature)":1,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.991. Result ID: 6998f77e5698665ec45c9b5e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":1,"τ (softmax temperature)":1.1,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.983. Result ID: 6998f77e5698665ec45c9b5f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":1,"τ (softmax temperature)":1.2,"K\_sample":2}. This record does not assert independent reproduction. ### SoftBD Validity (%): 0.967. Result ID: 6998f77e5698665ec45c9b60. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"p (nucleus sampling probability)":1,"τ (softmax temperature)":1.3,"K\_sample":2}. This record does not assert independent reproduction. ### SAFE-GPT Validity (%): 0.932. Result ID: 6998f77e5698665ec45c9b5a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Parameters":"87M"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.