# Molecular Energy Prediction on QM9 (test) Source: [Molecular Energy Prediction on QM9 (test)]() Collection index: [llms.txt]() Data updated: 2026-04-07T08:43:12.306Z Evaluation of models on predicting the total molecular energy using the test split of the QM9 dataset, typically measured in Hartrees. 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 Energy Prediction | | Dataset (including any stated split) | QM9 (test) | | Metric | Energy (Hartrees) | | Unit | OTHER | | 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 - [Energy (Hartrees)](): Lower is better; unit: OTHER. ## Recorded results | Method | Energy (Hartrees) | Result date | Report paper | | --- | --- | --- | --- | | GeoTDM | 385.743 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 386.846 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 387.954 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 388.225 | Not recorded | 69d48f767d0172140ec74255 | | GT | 388.299 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 389.547 | Not recorded | 69d48f767d0172140ec74255 | | GT | 389.583 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 390.753 | Not recorded | 69d48f767d0172140ec74255 | | GT | 390.78 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 402.751 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 403.101 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 405.387 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 405.463 | Not recorded | 69d48f767d0172140ec74255 | | GT | 405.507 | Not recorded | 69d48f767d0172140ec74255 | | GT | 405.525 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 423.153 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 423.323 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 425.326 | Not recorded | 69d48f767d0172140ec74255 | | GT | 425.364 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 425.372 | Not recorded | 69d48f767d0172140ec74255 | | GT | 425.413 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 438.206 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 439.407 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 440.249 | Not recorded | 69d48f767d0172140ec74255 | | GT | 440.287 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 441.364 | Not recorded | 69d48f767d0172140ec74255 | | GT | 441.428 | Not recorded | 69d48f767d0172140ec74255 | | GeoTDM | 458.121 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 460.14 | Not recorded | 69d48f767d0172140ec74255 | | GT | 460.165 | Not recorded | 69d48f767d0172140ec74255 | ### GeoTDM Energy (Hartrees): 385.743. Result ID: 69d4c38447f34ce924bc9c44. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"C#CCCC@HOCC"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 386.846. Result ID: 69d4c38447f34ce924bc9c59. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCC@HCC(C)C"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 387.954. Result ID: 69d4c38447f34ce924bc9c4d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCCC@@(CC)OC"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 388.225. Result ID: 69d4c38447f34ce924bc9c43. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"C#CCCC@HOCC"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 388.299. Result ID: 69d4c38447f34ce924bc9c42. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"C#CCCC@HOCC"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 389.547. Result ID: 69d4c38447f34ce924bc9c58. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCC@HCC(C)C"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 389.583. Result ID: 69d4c38447f34ce924bc9c57. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CCC@HCC(C)C"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 390.753. Result ID: 69d4c38447f34ce924bc9c4c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCCC@@(CC)OC"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 390.78. Result ID: 69d4c38447f34ce924bc9c4b. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CCCC@@(CC)OC"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 402.751. Result ID: 69d4c38447f34ce924bc9c47. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCOCCCN1CC1"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 403.101. Result ID: 69d4c38447f34ce924bc9c56. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"COCCC\[C@H\]1CN1C"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 405.387. Result ID: 69d4c38447f34ce924bc9c46. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCOCCCN1CC1"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 405.463. Result ID: 69d4c38447f34ce924bc9c55. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"COCCC\[C@H\]1CN1C"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 405.507. Result ID: 69d4c38447f34ce924bc9c54. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"COCCC\[C@H\]1CN1C"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 405.525. Result ID: 69d4c38447f34ce924bc9c45. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CCOCCCN1CC1"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 423.153. Result ID: 69d4c38447f34ce924bc9c53. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCO\[C@H\]1C@@H\[C@H\]1CO"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 423.323. Result ID: 69d4c38447f34ce924bc9c50. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCC\[C@@H\]1C@HC\[C@@H\]1O"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 425.326. Result ID: 69d4c38447f34ce924bc9c52. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCO\[C@H\]1C@@H\[C@H\]1CO"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 425.364. Result ID: 69d4c38447f34ce924bc9c51. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CCO\[C@H\]1C@@H\[C@H\]1CO"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 425.372. Result ID: 69d4c38447f34ce924bc9c4f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCC\[C@@H\]1C@HC\[C@@H\]1O"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 425.413. Result ID: 69d4c38447f34ce924bc9c4e. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CCC\[C@@H\]1C@HC\[C@@H\]1O"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 438.206. Result ID: 69d4c38447f34ce924bc9c3e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CC(CO)(CO)CC#N"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 439.407. Result ID: 69d4c38447f34ce924bc9c41. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"COC\[C@@\]1(CO)N\[C@H\]1C"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 440.249. Result ID: 69d4c38447f34ce924bc9c3d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CC(CO)(CO)CC#N"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 440.287. Result ID: 69d4c38447f34ce924bc9c3c. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CC(CO)(CO)CC#N"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 441.364. Result ID: 69d4c38447f34ce924bc9c40. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"COC\[C@@\]1(CO)N\[C@H\]1C"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 441.428. Result ID: 69d4c38447f34ce924bc9c3f. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"COC\[C@@\]1(CO)N\[C@H\]1C"}. This record does not assert independent reproduction. ### GeoTDM Energy (Hartrees): 458.121. Result ID: 69d4c38447f34ce924bc9c4a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CC(=O)C@HCCO"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 460.14. Result ID: 69d4c38447f34ce924bc9c49. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CC(=O)C@HCCO"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 460.165. Result ID: 69d4c38447f34ce924bc9c48. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CC(=O)C@HCCO"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.