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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/tschouis/tox21_leaderboard).
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**Important:** For leaderboard submission, your Space does not need to include training code. It only needs to implement inference in the `predict()` function inside `predict.py`. The `predict()` function must keep the provided skeleton: it should take a list of SMILES strings as input and return a prediction dictionary as output, with SMILES and targets as keys. Therefore, any preprocessing of SMILES strings must be executed on-the-fly during inference.
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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/tschouis/tox21_leaderboard).
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Here **Random Forest (RF)** models are trained on the Tox21 dataset, and the trained models are provided for
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inference. For each of the twelve toxic effects, a separate RF model is trained. The input to the model
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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 does not need to include training code. It only needs to implement inference in the `predict()` function inside `predict.py`. The `predict()` function must keep the provided skeleton: it should take a list of SMILES strings as input and return a prediction dictionary as output, with SMILES and targets as keys. Therefore, any preprocessing of SMILES strings must be executed on-the-fly during inference.
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