|
--- |
|
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} |
|
} |
|
``` |
