---
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}
}
```