# Molecular Property Optimization on QM9 frontier-orbital (test) Source: [Molecular Property Optimization on QM9 frontier-orbital (test)]() Collection index: [llms.txt]() Data updated: 2026-05-12T14:22:30.889Z Evaluation of models performing molecular property optimization tasks targeting frontier orbital properties, using the test split of the QM9 dataset. Assessed using metrics like Success Rate, Average Improvement, and computational time. 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 Property Optimization | | Dataset (including any stated split) | QM9 frontier-orbital (test) | | Metric | Mean Opt Value | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 30 of 30 | | 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 - [Mean Opt Value](): Lower is better; unit: SCALAR. - [Average Improvement](): Higher is better; unit: SCALAR. - [Success Rate](): Higher is better; unit: PERCENT. - [Average Time](): Lower is better; unit: TIME. - [Overall Score](): Higher is better; unit: SCALAR. ## Recorded results | Method | Mean Opt Value | Result date | Report paper | | --- | --- | --- | --- | | TransDLM | 0.006 | Not recorded | 6a02b495dbc836b87d824d70 | | TransDLM | 0.4 | Not recorded | 6a02b495dbc836b87d824d70 | | DST | 0.975 | Not recorded | 6a02b495dbc836b87d824d70 | | DST | 1.159 | Not recorded | 6a02b495dbc836b87d824d70 | | SMER-Opt | 1.451 | Not recorded | 6a02b495dbc836b87d824d70 | | CMOMO | 1.844 | Not recorded | 6a02b495dbc836b87d824d70 | | CMOMO | 2.225 | Not recorded | 6a02b495dbc836b87d824d70 | | DyMol | 2.756 | Not recorded | 6a02b495dbc836b87d824d70 | | DyMol | 2.756 | Not recorded | 6a02b495dbc836b87d824d70 | | CMOMO | 3.316 | Not recorded | 6a02b495dbc836b87d824d70 | | DyMol | 3.336 | Not recorded | 6a02b495dbc836b87d824d70 | | CMOMO | 3.473 | Not recorded | 6a02b495dbc836b87d824d70 | | SMER-Opt | 3.682 | Not recorded | 6a02b495dbc836b87d824d70 | | SMER-Opt | 4.066 | Not recorded | 6a02b495dbc836b87d824d70 | | DST | 4.403 | Not recorded | 6a02b495dbc836b87d824d70 | | DST | 4.735 | Not recorded | 6a02b495dbc836b87d824d70 | | SMER-Opt | 4.936 | Not recorded | 6a02b495dbc836b87d824d70 | | DyMol | 5.273 | Not recorded | 6a02b495dbc836b87d824d70 | | DST | 6.656 | Not recorded | 6a02b495dbc836b87d824d70 | | TransDLM | 6.754 | Not recorded | 6a02b495dbc836b87d824d70 | | DyMol | 6.893 | Not recorded | 6a02b495dbc836b87d824d70 | | TransDLM | 6.971 | Not recorded | 6a02b495dbc836b87d824d70 | | TransDLM | 7.211 | Not recorded | 6a02b495dbc836b87d824d70 | | TransDLM | 7.218 | Not recorded | 6a02b495dbc836b87d824d70 | | DyMol | 7.594 | Not recorded | 6a02b495dbc836b87d824d70 | | DST | 7.73 | Not recorded | 6a02b495dbc836b87d824d70 | | SMER-Opt | 8.01 | Not recorded | 6a02b495dbc836b87d824d70 | | CMOMO | 8.459 | Not recorded | 6a02b495dbc836b87d824d70 | | SMER-Opt | 8.518 | Not recorded | 6a02b495dbc836b87d824d70 | | CMOMO | 9.387 | Not recorded | 6a02b495dbc836b87d824d70 | ### TransDLM Mean Opt Value: 0.006. Result ID: 6a0336ea47f34ce924e7fb59. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### TransDLM Mean Opt Value: 0.4. Result ID: 6a0336ea47f34ce924e7fb5e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DST Mean Opt Value: 0.975. Result ID: 6a0336ea47f34ce924e7fb5b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DST Mean Opt Value: 1.159. Result ID: 6a0336ea47f34ce924e7fb56. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMER-Opt Mean Opt Value: 1.451. Result ID: 6a0336ea47f34ce924e7fb5f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### CMOMO Mean Opt Value: 1.844. Result ID: 6a0336ea47f34ce924e7fb5d. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### CMOMO Mean Opt Value: 2.225. Result ID: 6a0336ea47f34ce924e7fb67. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DyMol Mean Opt Value: 2.756. Result ID: 6a0336ea47f34ce924e7fb57. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DyMol Mean Opt Value: 2.756. Result ID: 6a0336ea47f34ce924e7fb5c. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### CMOMO Mean Opt Value: 3.316. Result ID: 6a0336ea47f34ce924e7fb6c. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DyMol Mean Opt Value: 3.336. Result ID: 6a0336ea47f34ce924e7fb6b. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### CMOMO Mean Opt Value: 3.473. Result ID: 6a0336ea47f34ce924e7fb58. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMER-Opt Mean Opt Value: 3.682. Result ID: 6a0336ea47f34ce924e7fb5a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMER-Opt Mean Opt Value: 4.066. Result ID: 6a0336ea47f34ce924e7fb6e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DST Mean Opt Value: 4.403. Result ID: 6a0336ea47f34ce924e7fb6a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DST Mean Opt Value: 4.735. Result ID: 6a0336ea47f34ce924e7fb65. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMER-Opt Mean Opt Value: 4.936. Result ID: 6a0336ea47f34ce924e7fb69. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DyMol Mean Opt Value: 5.273. Result ID: 6a0336ea47f34ce924e7fb66. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DST Mean Opt Value: 6.656. Result ID: 6a0336ea47f34ce924e7fb60. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### TransDLM Mean Opt Value: 6.754. Result ID: 6a0336ea47f34ce924e7fb68. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DyMol Mean Opt Value: 6.893. Result ID: 6a0336ea47f34ce924e7fb61. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### TransDLM Mean Opt Value: 6.971. Result ID: 6a0336ea47f34ce924e7fb63. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### TransDLM Mean Opt Value: 7.211. Result ID: 6a0336ea47f34ce924e7fb72. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### TransDLM Mean Opt Value: 7.218. Result ID: 6a0336ea47f34ce924e7fb6d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DyMol Mean Opt Value: 7.594. Result ID: 6a0336ea47f34ce924e7fb70. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### DST Mean Opt Value: 7.73. Result ID: 6a0336ea47f34ce924e7fb6f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMER-Opt Mean Opt Value: 8.01. Result ID: 6a0336ea47f34ce924e7fb73. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### CMOMO Mean Opt Value: 8.459. Result ID: 6a0336ea47f34ce924e7fb62. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMER-Opt Mean Opt Value: 8.518. Result ID: 6a0336ea47f34ce924e7fb64. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### CMOMO Mean Opt Value: 9.387. Result ID: 6a0336ea47f34ce924e7fb71. [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.