Update README.md

README.md

@@ -70,6 +70,22 @@ conda activate tox21_xgb_cls
 pip install -r requirements.txt
 ```
 
+
+# Training
+
+To train the XGBoost model from scratch, run:
+
+```bash
+python preprocess.py
+python train.py
+```
+
+These commands will:
+1. Load and preprocess the Tox21 training dataset
+2. Train an XGBoost classifier
+3. Store the resulting model in the `checkpoints/` directory.
+
+
 # Inference
 
 For inference, you only need `predict.py`.