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yairschiff/
qm9

Name: qm9
Creator: yairschiff

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Dataset Card for "QM9"

QM9 dataset from Ruddigkeit et al., 2012; Ramakrishnan et al., 2014. Original data downloaded from: http://quantum-machine.org/datasets. Additional annotations (QED, logP, SA score, NP score, bond and ring counts) added using rdkit library.

Quick start usage:

from datasets import load_dataset

ds = load_dataset("yairschiff/qm9")

Random train/test splits as recommended by:

https://moleculenet.org/datasets-1

test_size = 0.1 seed = 1… See the full description on the dataset page: https://huggingface.co/datasets/yairschiff/qm9.