mikit is a package for python that supports chemical equation-based machine learning.
This module has the following features.
- Extraction of mole ratios containing polyatomic molecules (such as NH3) from chemical formulas
- Output of feature values considering chemical properties and mole ratios of constituent elements
- Feature reduction considering R2 between features (Filter method)
- Feature reduction by forward feature selection (Wrapper method)
- Batch Bayesian Optimization
- Output of plots and contours in pseudo three-component system diagrams
- python v3.7+
- pandas v1.1+
- matplotlib v3.3+
- numpy v1.19+
- scipy v1.5+
- scikit-learn v0.23+
- tqdm
- and some basic packages.
pip install git+https://github.com/Ottomossei/mikit
Import and initialize
from mikit.compname import ChemFormula
cn = ChemFormula()
Output (automatically calculate molar ratio from chemical formula)
all_molratio = cn.get_molratio(comp)
f_molratio = cn.get_molratio(comp, tar_atoms=["F"])
cation_molratio = cn.get_molratio(comp, exc_atoms=["F"])
comp is chemical formulas (Ex:["H2O", "CO2"])
tar_atoms is list of atoms to be used in the calculation.
exc_atoms is list of atoms to be excluded from the calculation
Detailed usages can be found at the following link.
If you have any troubles or questions, please contact Ottomossei.
January, 2021