edge_index
sequence | node_feat
sequence | edge_attr
sequence | y
sequence | num_nodes
int64 9
12
|
|---|---|---|---|---|
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End of preview. Expand
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Dataset Card for alchemy
Dataset Summary
The alchemy dataset is a molecular dataset, called Alchemy, which lists 12 quantum mechanical properties of 130,000+ organic molecules comprising up to 12 heavy atoms (C, N, O, S, F and Cl), sampled from the GDBMedChem database.
Supported Tasks and Leaderboards
alchemy should be used for organic quantum molecular property prediction, a regression task on 12 properties. The score used is MAE.
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 | big |
| #graphs | 202578 |
| average #nodes | 10.101387606810183 |
| average #edges | 20.877326870011206 |
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 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 mit.
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{DBLP:journals/corr/abs-1906-09427,
author = {Guangyong Chen and
Pengfei Chen and
Chang{-}Yu Hsieh and
Chee{-}Kong Lee and
Benben Liao and
Renjie Liao and
Weiwen Liu and
Jiezhong Qiu and
Qiming Sun and
Jie Tang and
Richard S. Zemel and
Shengyu Zhang},
title = {Alchemy: {A} Quantum Chemistry Dataset for Benchmarking {AI} Models},
journal = {CoRR},
volume = {abs/1906.09427},
year = {2019},
url = {http://arxiv.org/abs/1906.09427},
eprinttype = {arXiv},
eprint = {1906.09427},
timestamp = {Mon, 11 Nov 2019 12:55:11 +0100},
biburl = {https://dblp.org/rec/journals/corr/abs-1906-09427.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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