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--- |
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dataset_info: |
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features: |
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- name: input_ids |
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sequence: int32 |
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- name: coords |
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sequence: |
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sequence: float64 |
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- name: labels |
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sequence: float64 |
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splits: |
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- name: train |
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num_bytes: 77524836 |
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num_examples: 103547 |
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- name: val |
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num_bytes: 9700404 |
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num_examples: 12943 |
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- name: test |
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num_bytes: 9713236 |
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num_examples: 12943 |
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download_size: 94707472 |
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dataset_size: 96938476 |
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configs: |
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- config_name: default |
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data_files: |
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- split: train |
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path: data/train-* |
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- split: val |
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path: data/val-* |
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- split: test |
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path: data/test-* |
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--- |
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# Small Molecule Properties (SMP) dataset: QM9 |
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## Overview |
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The QM9 dataset contains structures and energetic, electronic, and thermodynamic |
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properties for 134k stable small organic molecules, obtained from quantum-chemical |
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calculations (Ruddigkeit et al., 2004; Ramakrishnan et al., 2014). |
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The task is to predict the molecular properties from the ground-state structure. |
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We provide one random split in training, validation, and test set. |
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Some molecules have been excluded because they failed consistency tests or were not |
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properly processed. |
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## Datasets |
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- random: a random split (generated with atom3d, seed: 42) |
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## Additional Information |
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The field "labels" contains the following quantities (in this order) for each item: |
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0 A GHz Rotational constant |
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1 B GHz Rotational constant |
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2 C GHz Rotational constant |
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3 μ D Dipole moment |
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4 α a0^3 Isotropic polarizability |
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5 ϵHOMO Ha Energy of HOMO |
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6 ϵLUMO Ha Energy of LUMO |
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7 ϵgap Ha Gap (ϵLUMO−ϵHOMO) |
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8 R^2 a0^2 Electronic spatial extent |
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9 zpve Ha Zero point vibrational energy |
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10 U0 Ha Internal energy at 0 K |
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11 U Ha Internal energy at 298.15 K |
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12 H Ha Enthalpy at 298.15 K |
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13 G Ha Free energy at 298.15 K |
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14 Cv calmolK Heat capacity at 298.15 K |
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15 U0at Ha Internal energy at 0 K - thermochem. energy |
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16 Uat Ha Internal energy at 298.15 K - thermochem. energy |
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17 Hat Ha Enthalpy at 298.15 K - thermochem. energy |
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18 Gat Ha Free energy at 298.15 K - thermochem. energy |
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19 Cvat calmolK Heat capacity at 298.15 K - thermochem. energy |
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## Citation Information |
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@article{townshend2020atom3d, |
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title={Atom3d: Tasks on molecules in three dimensions}, |
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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}, |
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journal={arXiv preprint arXiv:2012.04035}, |
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year={2020} |
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} |
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@article{nandi2023multixc, |
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title={MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods}, |
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author={Nandi, Surajit and Vegge, Tejs and Bhowmik, Arghya}, |
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journal={Scientific data}, |
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volume={10}, |
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number={1}, |
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pages={783}, |
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year={2023}, |
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publisher={Nature Publishing Group UK London} |
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} |
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@article{ruddigkeit2012enumeration, |
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title={Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17}, |
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author={Ruddigkeit, Lars and Van Deursen, Ruud and Blum, Lorenz C and Reymond, Jean-Louis}, |
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journal={Journal of chemical information and modeling}, |
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volume={52}, |
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number={11}, |
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pages={2864--2875}, |
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year={2012}, |
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publisher={ACS Publications} |
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} |
