Datasets:

graphs-datasets
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MD17-aspirin

Tasks:

Graph Machine Learning

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clefourrier HF staff commited on Sep 2, 2022

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 ## Dataset Description
 - **[Homepage](http://www.sgdml.org/#datasets)**
 - **Paper:**:  (see citation)
-- **Leaderboard:**: [Papers with code leaderboard](https://paperswithcode.com/sota/graph-classification-on-aspirin)
 ### Dataset Summary
 The `aspirin` dataset is a molecular dynamics (MD) dataset. The total energy and force labels for each dataset were computed using the PBE+vdW-TS electronic structure method. All geometries are in Angstrom, energies and forces are given in kcal/mol and kcal/mol/A respectively.

 ## Dataset Description
 - **[Homepage](http://www.sgdml.org/#datasets)**
 - **Paper:**:  (see citation)
 ### Dataset Summary
 The `aspirin` dataset is a molecular dynamics (MD) dataset. The total energy and force labels for each dataset were computed using the PBE+vdW-TS electronic structure method. All geometries are in Angstrom, energies and forces are given in kcal/mol and kcal/mol/A respectively.