# Molecular Energy Prediction on Drugs (test) Source: [Molecular Energy Prediction on Drugs (test)]() Collection index: [llms.txt]() Data updated: 2026-04-07T08:43:12.342Z Evaluation of models on the test split of the Drugs dataset for predicting molecular energy, 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) | Drugs (test) | | Metric | Energy (Hartrees) | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 15 of 15 | | 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: SCALAR. ## Recorded results | Method | Energy (Hartrees) | Result date | Report paper | | --- | --- | --- | --- | | EGInterpolator | 959.94 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 960.027 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 960.037 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 960.062 | Not recorded | 69d48f767d0172140ec74255 | | GT | 960.102 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 1185.785 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 1185.837 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 1185.846 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 1185.854 | Not recorded | 69d48f767d0172140ec74255 | | GT | 1185.987 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 2171.167 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 2171.195 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 2171.212 | Not recorded | 69d48f767d0172140ec74255 | | EGInterpolator | 2171.224 | Not recorded | 69d48f767d0172140ec74255 | | GT | 2171.285 | Not recorded | 69d48f767d0172140ec74255 | ### EGInterpolator Energy (Hartrees): 959.94. Result ID: 69d4c38447f34ce924bc9c5d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1","Block":"Block 3"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 960.027. Result ID: 69d4c38447f34ce924bc9c5c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1","Block":"Block 2"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 960.037. Result ID: 69d4c38447f34ce924bc9c5e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1","Block":"Block 4"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 960.062. Result ID: 69d4c38447f34ce924bc9c5b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1","Block":"Block 1"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 960.102. Result ID: 69d4c38447f34ce924bc9c5a. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1","Block":"GT"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 1185.785. Result ID: 69d4c38447f34ce924bc9c62. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(N\[C@H\]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C","Block":"Block 3"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 1185.837. Result ID: 69d4c38447f34ce924bc9c60. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(N\[C@H\]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C","Block":"Block 1"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 1185.846. Result ID: 69d4c38447f34ce924bc9c61. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(N\[C@H\]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C","Block":"Block 2"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 1185.854. Result ID: 69d4c38447f34ce924bc9c63. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(N\[C@H\]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C","Block":"Block 4"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 1185.987. Result ID: 69d4c38447f34ce924bc9c5f. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"Cc1ccc(N\[C@H\]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C","Block":"GT"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 2171.167. Result ID: 69d4c38447f34ce924bc9c68. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCOC(=O)\[C@H\]1C@HNC(=O)N\[C@@\]1(O)C(F)(F)F","Block":"Block 4"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 2171.195. Result ID: 69d4c38447f34ce924bc9c67. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCOC(=O)\[C@H\]1C@HNC(=O)N\[C@@\]1(O)C(F)(F)F","Block":"Block 3"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 2171.212. Result ID: 69d4c38447f34ce924bc9c66. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCOC(=O)\[C@H\]1C@HNC(=O)N\[C@@\]1(O)C(F)(F)F","Block":"Block 2"}. This record does not assert independent reproduction. ### EGInterpolator Energy (Hartrees): 2171.224. Result ID: 69d4c38447f34ce924bc9c65. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"SMILES":"CCOC(=O)\[C@H\]1C@HNC(=O)N\[C@@\]1(O)C(F)(F)F","Block":"Block 1"}. This record does not assert independent reproduction. ### GT Energy (Hartrees): 2171.285. Result ID: 69d4c38447f34ce924bc9c64. [Reporting paper]() Recorded evaluation configuration: {"SMILES":"CCOC(=O)\[C@H\]1C@HNC(=O)N\[C@@\]1(O)C(F)(F)F","Block":"GT"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.