ml_exp
This is an exploration of ML models for use in prediction of atomization energies (and possibly other properties) of molecules using Machine Learning (ML).
An implementation of most of the ML routine is created from the, mostly, ground up.
- Mostly, the main program is in ml_exp, and a new exploration on other_exp.
Data used
- The QM7 dataset obtained from the QML tutorial repository. This can also be retrieved from the quantum-machine webpage, but for its use with python, the dataset given by QML is more useful.
- The QM9 dataset is obtained from the quantum-machine webpage, but it's slightly modified for its use with python.
- On the other hand, the periodic table of elements data was retrieved from this handy Gist.
NOTE: This is not supposed to be a python package (for now), but rather, the basis for future (personal) work.