Physical Chemistry Expl of Digitizing Ethanol-Cyclohexane Binary Phase Diagram
visualize.py: generate the interactive phase diagram interface.
InputTable.py: interactive interface to input experiment data and compared with standard ethanol-cyclohexane phase diagram.
train.py: training ML models.
importance_anal.py: SHAP analyst of ML predicetions.
The training data dataset.xlsx and dataset_train.xlsx was obtained from Guanlun Sun et al, Chemical Engineering Science, 2023, 282, 119358.
Other data was obtained from Gabrielson, S. W. J. Med. Libr. Assoc., 2018, 106, 588.
Program dependency library:
- NumPy 1.26.4: https://numpy.org
- PyTorch 2.3.1: https://pytorch.org
- scikit-learn 1.4.2: https://scikit-learn.org/stable/index.html
- SHAP 0.42.1: https://shap.readthedocs.io/en/latest
- Matplotlib 3.8.4: https://matplotlib.org
- Plotly 5.4.0: https://plotly.com/python