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The TensorFlow Datasets Authors
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Automated documentation update.
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‎docs/catalog/_toc.yaml

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- section:
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- path: /datasets/catalog/duke_ultrasound
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title: duke_ultrasound
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- path: /datasets/catalog/qm9
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status: nightly
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title: qm9
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title: Uncategorized
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- section:
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- path: /datasets/catalog/caltech101

‎docs/catalog/overview.md

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### `Uncategorized`
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* [`duke_ultrasound`](duke_ultrasound.md)
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* [`qm9`](qm9.md)
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<span class="material-icons" title="Available only in the tfds-nightly package">nights_stay</span>
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### `Unsupervised anomaly detection`
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‎docs/catalog/qm9.md

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<div itemscope itemtype="http://schema.org/Dataset">
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<div itemscope itemprop="includedInDataCatalog" itemtype="http://schema.org/DataCatalog">
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<meta itemprop="name" content="TensorFlow Datasets" />
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</div>
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<meta itemprop="name" content="qm9" />
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<meta itemprop="description" content="QM9 consists of computed geometric, energetic, electronic, and thermodynamic&#10;properties for 134k stable small organic molecules made up of CHONF.&#10;&#10;To use this dataset:&#10;&#10;```python&#10;import tensorflow_datasets as tfds&#10;&#10;ds = tfds.load(&#x27;qm9&#x27;, split=&#x27;train&#x27;)&#10;for ex in ds.take(4):&#10; print(ex)&#10;```&#10;&#10;See [the guide](https://www.tensorflow.org/datasets/overview) for more&#10;informations on [tensorflow_datasets](https://www.tensorflow.org/datasets).&#10;&#10;" />
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<meta itemprop="url" content="https://www.tensorflow.org/datasets/catalog/qm9" />
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<meta itemprop="sameAs" content="https://doi.org/10.6084/m9.figshare.c.978904.v5" />
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<meta itemprop="citation" content="@article{ramakrishnan2014quantum,&#10; title={Quantum chemistry structures and properties of 134 kilo molecules},&#10; author={Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and von Lilienfeld, O Anatole},&#10; journal={Scientific Data},&#10; volume={1},&#10; year={2014},&#10; publisher={Nature Publishing Group}&#10;}" />
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</div>
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# `qm9`
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Note: This dataset was added recently and is only available in our
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`tfds-nightly` package
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<span class="material-icons" title="Available only in the tfds-nightly package">nights_stay</span>.
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* **Description**:
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QM9 consists of computed geometric, energetic, electronic, and thermodynamic
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properties for 134k stable small organic molecules made up of CHONF.
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* **Homepage**:
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[https://doi.org/10.6084/m9.figshare.c.978904.v5](https://doi.org/10.6084/m9.figshare.c.978904.v5)
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* **Source code**:
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[`tfds.datasets.qm9.Builder`](https://github.com/tensorflow/datasets/tree/master/tensorflow_datasets/datasets/qm9/qm9_dataset_builder.py)
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* **Versions**:
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* **`1.0.0`** (default): Initial release.
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* **Download size**: `Unknown size`
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* **Dataset size**: `Unknown size`
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* **Auto-cached**
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([documentation](https://www.tensorflow.org/datasets/performances#auto-caching)):
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Unknown
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* **Splits**:
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Split | Examples
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:---- | -------:
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* **Feature structure**:
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```python
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FeaturesDict({
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'A': float32,
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'B': float32,
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'C': float32,
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'Cv': float32,
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'G': float32,
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'G_atomization': float32,
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'H': float32,
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'H_atomization': float32,
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'InChI': string,
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'InChI_relaxed': string,
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'Mulliken_charges': Tensor(shape=(29,), dtype=float32),
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'SMILES': string,
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'SMILES_relaxed': string,
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'U': float32,
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'U0': float32,
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'U0_atomization': float32,
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'U_atomization': float32,
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'alpha': float32,
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'charges': Tensor(shape=(29,), dtype=int64),
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'frequencies': Tensor(shape=(None,), dtype=float32),
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'gap': float32,
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'homo': float32,
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'index': int64,
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'lumo': float32,
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'mu': float32,
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'num_atoms': int64,
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'positions': Tensor(shape=(29, 3), dtype=float32),
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'r2': float32,
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'tag': string,
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'zpve': float32,
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})
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```
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* **Feature documentation**:
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Feature | Class | Shape | Dtype | Description
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:--------------- | :----------- | :------ | :------ | :----------
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| FeaturesDict | | |
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A | Tensor | | float32 |
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B | Tensor | | float32 |
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C | Tensor | | float32 |
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Cv | Tensor | | float32 |
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G | Tensor | | float32 |
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G_atomization | Tensor | | float32 |
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H | Tensor | | float32 |
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H_atomization | Tensor | | float32 |
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InChI | Tensor | | string |
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InChI_relaxed | Tensor | | string |
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Mulliken_charges | Tensor | (29,) | float32 |
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SMILES | Tensor | | string |
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SMILES_relaxed | Tensor | | string |
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U | Tensor | | float32 |
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U0 | Tensor | | float32 |
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U0_atomization | Tensor | | float32 |
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U_atomization | Tensor | | float32 |
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alpha | Tensor | | float32 |
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charges | Tensor | (29,) | int64 |
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frequencies | Tensor | (None,) | float32 |
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gap | Tensor | | float32 |
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homo | Tensor | | float32 |
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index | Tensor | | int64 |
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lumo | Tensor | | float32 |
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mu | Tensor | | float32 |
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num_atoms | Tensor | | int64 |
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positions | Tensor | (29, 3) | float32 |
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r2 | Tensor | | float32 |
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tag | Tensor | | string |
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zpve | Tensor | | float32 |
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* **Supervised keys** (See
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[`as_supervised` doc](https://www.tensorflow.org/datasets/api_docs/python/tfds/load#args)):
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`None`
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* **Figure**
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([tfds.show_examples](https://www.tensorflow.org/datasets/api_docs/python/tfds/visualization/show_examples)):
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Not supported.
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* **Examples**
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([tfds.as_dataframe](https://www.tensorflow.org/datasets/api_docs/python/tfds/as_dataframe)):
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Missing.
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* **Citation**:
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```
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@article{ramakrishnan2014quantum,
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title={Quantum chemistry structures and properties of 134 kilo molecules},
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author={Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and von Lilienfeld, O Anatole},
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journal={Scientific Data},
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volume={1},
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year={2014},
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publisher={Nature Publishing Group}
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}
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```
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