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README.md
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@@ -70,6 +70,18 @@ cd tox21_chemprop_classifier
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pip install -r requirements.txt
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```
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# Inference
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pip install -r requirements.txt
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```
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# Training
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To train the Chemprop model from scratch, run:
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```bash
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python train.py
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```
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These commands will:
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1. Load and preprocess the Tox21 training dataset
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2. Train a Chemprop classifier
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3. Store the resulting model in the `checkpoints/` directory.
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# Inference
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