Small Molecule Properties (SMP)
- Impact: Predicting physico-chemical properties of small molecules is a common task in medicinal chemistry and materials design. Quantum chemical calculations can save expensive experiments but are themselves costly and cannot cover the huge chemical space spanned by candidate molecules.
- Dataset description: We use the QM9 dataset (Ruddigkeit et al., 2012; Ramakrishnan et al., 2014), which contains structures and energetic, electronic, and thermodynamic properties for 134,000 stable small organic molecules, obtained from quantum-chemical calculations.
- Task: We predict all molecular properties from the ground-state structure.
- Splitting criteria: We split molecules randomly.
- Downloads: The full dataset, split data, and split indices are available for download via Zenodo (doi:10.5281/zenodo.4911142)
Ramakrishnan, R., Dral, P. O., et al. (2014). Scientific Data, 1:1-7.
Ruddigkeit, L., Van Deursen, R., et al. (2012). Journal of Chemical Information and Modeling, 52(11), 2864–2875.
This dataset is licensed under a Creative Commons CC-BY license.