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Dataset Card for 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.
Supported Tasks and Leaderboards
aspirin should be used for organic molecular property prediction, a regression task on 1 property. The score used is Mean absolute errors (in meV) for energy prediction.
External Use
PyGeometric
To load in PyGeometric, do the following:
from datasets import load_dataset
from torch_geometric.data import Data
from torch_geometric.loader import DataLoader
dataset_hf = load_dataset("graphs-datasets/<mydataset>")
# For the full set
dataset_pg_list = [Data(graph) for graph in dataset_hf["full"]]
dataset_pg = DataLoader(dataset_pg_list)
Dataset Structure
Data Properties
| property | value |
|---|---|
| scale | big |
| #graphs | 111762 |
| average #nodes | 21.0 |
| average #edges | 303.0447106824262 |
Data Fields
Each row of a given file is a graph, with:
node_feat(list: #nodes x #node-features): nodesedge_index(list: 2 x #edges): pairs of nodes constituting edgesedge_attr(list: #edges x #edge-features): for the aforementioned edges, contains their featuresy(list: #labels): contains the number of labels available to predictnum_nodes(int): number of nodes of the graph
Data Splits
This data is not split, and should be used with cross validation. It comes from the PyGeometric version of the dataset.
Additional Information
Licensing Information
The dataset has been released under license unknown.
Citation Information
@inproceedings{Morris+2020,
title={TUDataset: A collection of benchmark datasets for learning with graphs},
author={Christopher Morris and Nils M. Kriege and Franka Bause and Kristian Kersting and Petra Mutzel and Marion Neumann},
booktitle={ICML 2020 Workshop on Graph Representation Learning and Beyond (GRL+ 2020)},
archivePrefix={arXiv},
eprint={2007.08663},
url={www.graphlearning.io},
year={2020}
}
@article{Chmiela_2017,
doi = {10.1126/sciadv.1603015},
url = {https://doi.org/10.1126%2Fsciadv.1603015},
year = 2017,
month = {may},
publisher = {American Association for the Advancement of Science ({AAAS})},
volume = {3},
number = {5},
author = {Stefan Chmiela and Alexandre Tkatchenko and Huziel E. Sauceda and Igor Poltavsky and Kristof T. Schütt and Klaus-Robert Müller},
title = {Machine learning of accurate energy-conserving molecular force fields},
journal = {Science Advances}
}
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