# Molecular Property Prediction on QM9 (out-of-sample test) Source: [Molecular Property Prediction on QM9 (out-of-sample test)]() Collection index: [llms.txt]() Data updated: 2026-02-26T05:49:32.146Z Evaluation of models on predicting multiple molecular properties (including mu, alpha, HOMO, LUMO, etc.) using the out-of-sample test split of the QM9 dataset, measured using MAE for individual properties and NMMAE. 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 Prediction | | Dataset (including any stated split) | QM9 out-of-sample (test) | | Metric | MAE (mu) | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 31 of 31 | | 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 - [MAE (mu)](): Lower is better; unit: SCALAR. - [MAE (alpha)](): Lower is better; unit: SCALAR. - [MAE (HOMO)](): Lower is better; unit: SCALAR. - [MAE (LUMO)](): Lower is better; unit: SCALAR. - [MAE (Delta epsilon)](): Lower is better; unit: SCALAR. - [MAE (R2)](): Lower is better; unit: SCALAR. - [MAE (ZPVE)](): Lower is better; unit: SCALAR. - [MAE (U0)](): Lower is better; unit: SCALAR. - [MAE (Cv)](): Lower is better; unit: SCALAR. - [MAE (omega1)](): Lower is better; unit: SCALAR. - [NMMAE](): Lower is better; unit: SCALAR. ## Recorded results | Method | MAE (mu) | Result date | Report paper | | --- | --- | --- | --- | | DFT (B3LYP) | 0.1 | Not recorded | 68fa3c401e209131ce8d9263 | | MG | 0.101 | Not recorded | 68fa3c401e209131ce8d9263 | | MG | 0.247 | Not recorded | 68fa3c401e209131ce8d9263 | | HDAD | 0.334 | Not recorded | 68fa3c401e209131ce8d9263 | | HD | 0.364 | Not recorded | 68fa3c401e209131ce8d9263 | | BOB | 0.423 | Not recorded | 68fa3c401e209131ce8d9263 | | BAML | 0.434 | Not recorded | 68fa3c401e209131ce8d9263 | | CM | 0.449 | Not recorded | 68fa3c401e209131ce8d9263 | | BOB | 0.45 | Not recorded | 68fa3c401e209131ce8d9263 | | HDAD | 0.454 | Not recorded | 68fa3c401e209131ce8d9263 | | HD | 0.457 | Not recorded | 68fa3c401e209131ce8d9263 | | BAML | 0.46 | Not recorded | 68fa3c401e209131ce8d9263 | | MARAD | 0.468 | Not recorded | 68fa3c401e209131ce8d9263 | | ECFP4 | 0.483 | Not recorded | 68fa3c401e209131ce8d9263 | | ECFP4 | 0.49 | Not recorded | 68fa3c401e209131ce8d9263 | | HDAD | 0.563 | Not recorded | 68fa3c401e209131ce8d9263 | | HDAD | 0.565 | Not recorded | 68fa3c401e209131ce8d9263 | | MARAD | 0.607 | Not recorded | 68fa3c401e209131ce8d9263 | | CM | 0.608 | Not recorded | 68fa3c401e209131ce8d9263 | | MARAD | 0.647 | Not recorded | 68fa3c401e209131ce8d9263 | | BAML | 0.685 | Not recorded | 68fa3c401e209131ce8d9263 | | BAML | 0.686 | Not recorded | 68fa3c401e209131ce8d9263 | | HD | 0.705 | Not recorded | 68fa3c401e209131ce8d9263 | | HD | 0.705 | Not recorded | 68fa3c401e209131ce8d9263 | | MARAD | 0.707 | Not recorded | 68fa3c401e209131ce8d9263 | | ECFP4 | 0.737 | Not recorded | 68fa3c401e209131ce8d9263 | | ECFP4 | 0.737 | Not recorded | 68fa3c401e209131ce8d9263 | | BOB | 0.761 | Not recorded | 68fa3c401e209131ce8d9263 | | BOB | 0.763 | Not recorded | 68fa3c401e209131ce8d9263 | | CM | 0.844 | Not recorded | 68fa3c401e209131ce8d9263 | | CM | 0.844 | Not recorded | 68fa3c401e209131ce8d9263 | ### DFT (B3LYP) MAE (mu): 0.1. Result ID: 698b97fc7a967eddb76fdef4. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MG MAE (mu): 0.101. Result ID: 698b97fc7a967eddb76fdef3. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"GC"}. This record does not assert independent reproduction. ### MG MAE (mu): 0.247. Result ID: 698b97fc7a967eddb76fdef2. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"GG"}. This record does not assert independent reproduction. ### HDAD MAE (mu): 0.334. Result ID: 698b97fc7a967eddb76fdeef. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### HD MAE (mu): 0.364. Result ID: 698b97fc7a967eddb76fdef0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### BOB MAE (mu): 0.423. Result ID: 698b97fc7a967eddb76fdeec. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### BAML MAE (mu): 0.434. Result ID: 698b97fc7a967eddb76fdee6. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### CM MAE (mu): 0.449. Result ID: 698b97fc7a967eddb76fdeeb. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### BOB MAE (mu): 0.45. Result ID: 698b97fc7a967eddb76fdee5. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### HDAD MAE (mu): 0.454. Result ID: 698b97fc7a967eddb76fdee8. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### HD MAE (mu): 0.457. Result ID: 698b97fc7a967eddb76fdee9. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### BAML MAE (mu): 0.46. Result ID: 698b97fc7a967eddb76fdeed. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### MARAD MAE (mu): 0.468. Result ID: 698b97fc7a967eddb76fdef1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### ECFP4 MAE (mu): 0.483. Result ID: 698b97fc7a967eddb76fdee7. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### ECFP4 MAE (mu): 0.49. Result ID: 698b97fc7a967eddb76fdeee. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"KRR"}. This record does not assert independent reproduction. ### HDAD MAE (mu): 0.563. Result ID: 698b97fc7a967eddb76fdeda. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### HDAD MAE (mu): 0.565. Result ID: 698b97fc7a967eddb76fdee1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. ### MARAD MAE (mu): 0.607. Result ID: 698b97fc7a967eddb76fdeea. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### CM MAE (mu): 0.608. Result ID: 698b97fc7a967eddb76fdee4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"RF"}. This record does not assert independent reproduction. ### MARAD MAE (mu): 0.647. Result ID: 698b97fc7a967eddb76fdee3. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. ### BAML MAE (mu): 0.685. Result ID: 698b97fc7a967eddb76fdedf. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. ### BAML MAE (mu): 0.686. Result ID: 698b97fc7a967eddb76fded8. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### HD MAE (mu): 0.705. Result ID: 698b97fc7a967eddb76fdedb. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### HD MAE (mu): 0.705. Result ID: 698b97fc7a967eddb76fdee2. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. ### MARAD MAE (mu): 0.707. Result ID: 698b97fc7a967eddb76fdedc. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### ECFP4 MAE (mu): 0.737. Result ID: 698b97fc7a967eddb76fded9. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### ECFP4 MAE (mu): 0.737. Result ID: 698b97fc7a967eddb76fdee0. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. ### BOB MAE (mu): 0.761. Result ID: 698b97fc7a967eddb76fdede. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. ### BOB MAE (mu): 0.763. Result ID: 698b97fc7a967eddb76fded7. [Reporting paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### CM MAE (mu): 0.844. Result ID: 698b97fc7a967eddb76fded6. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"EN"}. This record does not assert independent reproduction. ### CM MAE (mu): 0.844. Result ID: 698b97fc7a967eddb76fdedd. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Regressor":"BR"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.