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README.md
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@@ -11,17 +11,17 @@ short_description: Graph Isomorphism Network Baseline Classifier for Tox21
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# Tox21 Graph Isomorphism Network (GIN) Classifier
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This repository hosts a Hugging Face Space that provides an examplary API for submitting models to the [Tox21 Leaderboard](https://huggingface.co/spaces/
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Here a [Graph Isomorphism Network(GIN)](https://arxiv.org/abs/1810.00826) is trained on the Tox21 dataset, and the trained models are provided for
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inference. Model input is a SMILES string of the small molecule, and the output are 12 numeric values for
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each of the toxic effects of the Tox21 dataset.
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**Important:** For leaderboard submission, your Space needs to include training code. The file `train.py` should train the model using the config specified inside the `config/` folder and save the final model parameters into a file inside the `checkpoints/` folder. The model should be trained using the [Tox21_dataset](https://huggingface.co/datasets/
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```python
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from datasets import load_dataset
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ds = load_dataset("
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train_df = ds["train"].to_pandas()
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val_df = ds["validation"].to_pandas()
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```
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To run the GIN classifier, clone the repository and install dependencies:
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```bash
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git clone https://huggingface.co/spaces/
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cd tox21_gin_classifier
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pip install -r requirements.txt
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```
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# Tox21 Graph Isomorphism Network (GIN) Classifier
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This repository hosts a Hugging Face Space that provides an examplary API for submitting models to the [Tox21 Leaderboard](https://huggingface.co/spaces/ml-jku/tox21_leaderboard).
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Here a [Graph Isomorphism Network(GIN)](https://arxiv.org/abs/1810.00826) is trained on the Tox21 dataset, and the trained models are provided for
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inference. Model input is a SMILES string of the small molecule, and the output are 12 numeric values for
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each of the toxic effects of the Tox21 dataset.
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**Important:** For leaderboard submission, your Space needs to include training code. The file `train.py` should train the model using the config specified inside the `config/` folder and save the final model parameters into a file inside the `checkpoints/` folder. The model should be trained using the [Tox21_dataset](https://huggingface.co/datasets/ml-jku/tox21) provided on Hugging Face. The datasets can be loaded like this:
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```python
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from datasets import load_dataset
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ds = load_dataset("ml-jku/tox21", token=token)
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train_df = ds["train"].to_pandas()
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val_df = ds["validation"].to_pandas()
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```
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To run the GIN classifier, clone the repository and install dependencies:
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```bash
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git clone https://huggingface.co/spaces/ml-jku/tox21_gin_classifier
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cd tox21_gin_classifier
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pip install -r requirements.txt
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```
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