# Potential Energy Prediction on Aspirin Source: [Potential Energy Prediction on Aspirin]() Collection index: [llms.txt]() Data updated: 2026-03-27T12:08:15.397Z Evaluation of model performance on predicting the potential energy of the Aspirin molecule, typically measured using MAE and RMSE. 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 | Potential energy prediction | | Dataset (including any stated split) | Aspirin | | Metric | MAE | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 19 of 19 | | 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](): Lower is better; unit: SCALAR. - [RMSE](): Lower is better; unit: SCALAR. ## Recorded results | Method | MAE | Result date | Report paper | | --- | --- | --- | --- | | Diff+SVR | 2.468 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | SO3Net II | 2.6 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | HGLET+SVR | 2.651 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | GHWT+SVR | 2.804 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | Diff+SVR | 2.93 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | GHWT+SVR | 3.01 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | HGLET+SVR | 3.016 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | GHWT+SVR | 3.075 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | Diff+SVR | 3.132 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | HGLET+SVR | 3.135 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | PaiNN | 3.8 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | SO3Net I | 3.8 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | GHWT+SVR | 3.842 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | Diff+SVR | 3.857 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | HGLET+SVR | 3.876 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | Diff+SVR | 4.856 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | HGLET+SVR | 4.884 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | GHWT+SVR | 4.928 | Not recorded | 68fa5e4a1e209131ce9e10d3 | | SchNet | 13.5 | Not recorded | 68fa5e4a1e209131ce9e10d3 | ### Diff+SVR MAE: 2.468. Result ID: 69c671f947f34ce924b01ee3. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Combo","# Parameters":"16984"}. This record does not assert independent reproduction. ### SO3Net II MAE: 2.6. Result ID: 69c671f947f34ce924b01ef1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"# Parameters":"341k"}. This record does not assert independent reproduction. ### HGLET+SVR MAE: 2.651. Result ID: 69c671f947f34ce924b01ee8. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Combo","# Parameters":"16984"}. This record does not assert independent reproduction. ### GHWT+SVR MAE: 2.804. Result ID: 69c671f947f34ce924b01eed. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Combo","# Parameters":"16984"}. This record does not assert independent reproduction. ### Diff+SVR MAE: 2.93. Result ID: 69c671f947f34ce924b01ee1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Triangle","# Parameters":"6512"}. This record does not assert independent reproduction. ### GHWT+SVR MAE: 3.01. Result ID: 69c671f947f34ce924b01eeb. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Triangle","# Parameters":"6512"}. This record does not assert independent reproduction. ### HGLET+SVR MAE: 3.016. Result ID: 69c671f947f34ce924b01ee6. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Triangle","# Parameters":"6512"}. This record does not assert independent reproduction. ### GHWT+SVR MAE: 3.075. Result ID: 69c671f947f34ce924b01eea. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Edge","# Parameters":"6512"}. This record does not assert independent reproduction. ### Diff+SVR MAE: 3.132. Result ID: 69c671f947f34ce924b01ee0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Edge","# Parameters":"3784"}. This record does not assert independent reproduction. ### HGLET+SVR MAE: 3.135. Result ID: 69c671f947f34ce924b01ee5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Edge","# Parameters":"3784"}. This record does not assert independent reproduction. ### PaiNN MAE: 3.8. Result ID: 69c671f947f34ce924b01eef. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"# Parameters":"341k"}. This record does not assert independent reproduction. ### SO3Net I MAE: 3.8. Result ID: 69c671f947f34ce924b01ef0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"# Parameters":"283k"}. This record does not assert independent reproduction. ### GHWT+SVR MAE: 3.842. Result ID: 69c671f947f34ce924b01eec. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Pyramid","# Parameters":"5764"}. This record does not assert independent reproduction. ### Diff+SVR MAE: 3.857. Result ID: 69c671f947f34ce924b01ee2. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Pyramid","# Parameters":"5764"}. This record does not assert independent reproduction. ### HGLET+SVR MAE: 3.876. Result ID: 69c671f947f34ce924b01ee7. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Pyramid","# Parameters":"5764"}. This record does not assert independent reproduction. ### Diff+SVR MAE: 4.856. Result ID: 69c671f947f34ce924b01edf. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Node","# Parameters":"924"}. This record does not assert independent reproduction. ### HGLET+SVR MAE: 4.884. Result ID: 69c671f947f34ce924b01ee4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Node","# Parameters":"924"}. This record does not assert independent reproduction. ### GHWT+SVR MAE: 4.928. Result ID: 69c671f947f34ce924b01ee9. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Feat":"Node","# Parameters":"924"}. This record does not assert independent reproduction. ### SchNet MAE: 13.5. Result ID: 69c671f947f34ce924b01eee. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"# Parameters":"432k"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.