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
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