pythonfz/zntrackgradientboostingcon...

This project trains a Gradient Boosting Regressor to predict energies of ethanol conformations, targeting cheminformatics researchers and computational chemists working with molecular structure prediction and machine learning. It provides a complete workflow from generating 3D structures from SMILES strings using xTB for energy calculations to model evaluation. The tutorial is designed for users familiar with Python and interested in applying ML techniques to molecular conformation analysis.