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---
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}
}
``` |