qm9
Datasets
All datasets matching “qm9”qm9
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.qm9
Dataset Details
Dataset Description
QM9 is a comprehensive dataset that provides geometric, energetic,
electronic and thermodynamic properties for a subset of GDB-17
database, comprising 134 thousand stable organic molecules with up
to 9 heavy atoms. All molecules are modeled using density
functional theory (B3LYP/6-31G(2df,p) based DFT).
Curated by:
License: CC0 1.0
Dataset Sources
original data source
parsed dataset in csv format
Citation… See the full description on the dataset page: https://huggingface.co/datasets/jablonkagroup/qm9.qm9-csvQM9
Dataset Card for "QM9"
More Information needed
QM9_ADiT
All-atom Diffusion Transformers - QM9 dataset
QM9 dataset from the paper "All-atom Diffusion Transformers: Unified generative modelling of molecules and materials", by Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram*, and Zachary W. Ulissi* from FAIR Chemistry at Meta (* Joint last author).
Original data source: https://pytorch-geometric.readthedocs.io/en/latest/generated/torch_geometric.datasets.QM9.html (Adapted from MoleculeNet)… See the full description on the dataset page: https://huggingface.co/datasets/chaitjo/QM9_ADiT.qm9