Train a Gradient Boosting Regressor on Conformations of EtOH

This Tutorial will provide the code for the following workflow:

flowchart TD

    generate[Generate Structure from SMILES]
    label[Compute Energies using xTB]
    splitDataSet[Split dataset into train & test]
    train[Train a GradientBoostingRegressor]
    evaluate[Evaluate the Model on different metrics]

    generate-->label-->splitDataSet-->train-->evaluate

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You need to have the pip install -r requirements.txt installed. Additionally, we will use xtb which can be installed via conda:

conda install -c conda-forge xtb-python conda install xtb