dataset_info:
features:
- name: input_ids
sequence: int32
- name: coords
sequence:
sequence: float64
- name: labels
sequence: float64
splits:
- name: train
num_bytes: 77524836
num_examples: 103547
- name: val
num_bytes: 9700404
num_examples: 12943
- name: test
num_bytes: 9713236
num_examples: 12943
download_size: 94707472
dataset_size: 96938476
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: val
path: data/val-*
- split: test
path: data/test-*
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} }