QM9

doi:doi:10.57702/exp0m45r

QM9

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original molecule from the fingerprint.

BibTex:

@dataset{Junde_Li_and_Swaroop_Ghosh_2024,
    abstract = {A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original molecule from the fingerprint.},
    author = {Junde Li and Swaroop Ghosh},
    doi = {10.57702/exp0m45r},
    institution = {No Organization},
    keyword = {'3D molecular geometry', '3D molecule generation', 'Chemical Database', 'Chemical Molecules', 'Chemical compounds', 'Chemistry', 'Density Functional Theory', 'Drug discovery', 'Graph Neural Networks', 'Graph attention networks', 'Molecular graphs', 'Molecule Generation', 'Molecule Reconstruction', 'Molecules', 'QM9', 'Quantum Chemistry', 'drug design', 'electron density', 'heavy atoms', 'liquids', 'molecular properties', 'molecule generation', 'molecules', 'quantum chemistry', 'small organic molecules', 'solids'},
    month = {nov},
    publisher = {TIB},
    title = {QM9},
    url = {https://service.tib.eu/ldmservice/dataset/qm9},
    year = {2024}
}