vector-institute/atom3d-smp

Small Molecule Properties (SMP) dataset: QM9

Overview

The QM9 dataset contains structures and energetic, electronic, and thermodynamic properties for 134k stable small organic molecules, obtained from quantum-chemical calculations (Ruddigkeit et al., 2004; Ramakrishnan et al., 2014). The task is to predict the molecular properties from the ground-state structure.

We provide one random split in training, validation, and test set. Some molecules have been excluded because they failed consistency tests or were not properly processed.

Datasets

• random: a random split (generated with atom3d, seed: 42)

Additional Information

The field "labels" contains the following quantities (in this order) for each item:

• 0 A GHz Rotational constant
• 1 B GHz Rotational constant
• 2 C GHz Rotational constant
• 3 μ D Dipole moment
• 4 α a0^3 Isotropic polarizability
• 5 ϵHOMO Ha Energy of HOMO
• 6 ϵLUMO Ha Energy of LUMO
• 7 ϵgap Ha Gap (ϵLUMO−ϵHOMO)
• 8 R^2 a0^2 Electronic spatial extent
• 9 zpve Ha Zero point vibrational energy
• 10 U0 Ha Internal energy at 0 K
• 11 U Ha Internal energy at 298.15 K
• 12 H Ha Enthalpy at 298.15 K
• 13 G Ha Free energy at 298.15 K
• 14 Cv calmolK Heat capacity at 298.15 K
• 15 U0at Ha Internal energy at 0 K - thermochem. energy
• 16 Uat Ha Internal energy at 298.15 K - thermochem. energy
• 17 Hat Ha Enthalpy at 298.15 K - thermochem. energy
• 18 Gat Ha Free energy at 298.15 K - thermochem. energy
• 19 Cvat calmolK Heat capacity at 298.15 K - thermochem. energy

Citation Information

@article{townshend2020atom3d,
  title={Atom3d: Tasks on molecules in three dimensions},
  author={Townshend, Raphael JL and V{\"o}gele, Martin and Suriana, Patricia and Derry, Alexander and Powers, Alexander and Laloudakis, Yianni and Balachandar, Sidhika and Jing, Bowen and Anderson, Brandon and Eismann, Stephan and others},
  journal={arXiv preprint arXiv:2012.04035},
  year={2020}
}

@article{nandi2023multixc,
  title={MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods},
  author={Nandi, Surajit and Vegge, Tejs and Bhowmik, Arghya},
  journal={Scientific data},
  volume={10},
  number={1},
  pages={783},
  year={2023},
  publisher={Nature Publishing Group UK London}
}

@article{ruddigkeit2012enumeration,
  title={Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17},
  author={Ruddigkeit, Lars and Van Deursen, Ruud and Blum, Lorenz C and Reymond, Jean-Louis},
  journal={Journal of chemical information and modeling},
  volume={52},
  number={11},
  pages={2864--2875},
  year={2012},
  publisher={ACS Publications}
}