edge_index
sequence | node_feat
sequence | edge_attr
sequence | y
sequence | num_nodes
int64 10
28
|
|---|---|---|---|---|
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End of preview. Expand
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Dataset Card for MUTAG
Dataset Summary
The MUTAG dataset is 'a collection of nitroaromatic compounds and the goal is to predict their mutagenicity on Salmonella typhimurium'.
Supported Tasks and Leaderboards
MUTAG should be used for molecular property prediction (aiming to predict whether molecules have a mutagenic effect on a given bacterium or not), a binary classification task. The score used is accuracy, using a 10-fold cross-validation.
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 train set (replace by valid or test as needed)
dataset_pg_list = [Data(graph) for graph in dataset_hf["train"]]
dataset_pg = DataLoader(dataset_pg_list)
Dataset Structure
Data Properties
| property | value |
|---|---|
| scale | small |
| #graphs | 187 |
| average #nodes | 18.03 |
| average #edges | 39.80 |
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: 1 x #labels): contains the number of labels available to predict (here 1, equal to zero or one)num_nodes(int): number of nodes of the graph
Data Splits
This data comes from the PyGeometric version of the dataset provided by OGB, and follows the provided data splits. This information can be found back using
from torch_geometric.datasets import TUDataset
cur_dataset = TUDataset(root="../dataset/loaded/",
name="MUTAG")
Additional Information
Licensing Information
The dataset has been released under unknown license, please open an issue if you have information.
Citation Information
@article{doi:10.1021/jm00106a046,
author = {Debnath, Asim Kumar and Lopez de Compadre, Rosa L. and Debnath, Gargi and Shusterman, Alan J. and Hansch, Corwin},
title = {Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity},
journal = {Journal of Medicinal Chemistry},
volume = {34},
number = {2},
pages = {786-797},
year = {1991},
doi = {10.1021/jm00106a046},
URL = {
https://doi.org/10.1021/jm00106a046
},
eprint = {
https://doi.org/10.1021/jm00106a046
}
}
Contributions
Thanks to @clefourrier for adding this dataset.
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[Homepage](https://pubs.acs.org/doi/abs/10.1021/jm00106a046)
[Homepage](https://pubs.acs.org/doi/abs/10.1021/jm00106a046)
[Repository](https://www.chrsmrrs.com/graphkerneldatasets/MUTAG.zip):
:
Paper:
: Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity (see citation)
Leaderboard:
Papers with code leaderboard
Size of downloaded dataset files:
354 kB
Size of the auto-converted Parquet files:
15.6 kB
Number of rows:
188