Predicting the Scalar Coupling Constants Between Atom Pairs in Molecules
Steps to run the code:
- Download data from https://www.kaggle.com/c/champs-scalar-coupling/data and save them into './data/'.
- Run visualization.py to merge and visualize the data.
- Preprocess the data by command: 'python3 GP.py preprocess distance/coordinate'. Choose either distance or coordinate as argument.
- Train the Gaussian Process Regression model by command: 'python3 GP.py train distance/coordinate'. Again, choose either distance or coordinate as argument. The trained model is saved as 'model_save.npy'.
- Test the trained model by command: 'python3 GP.py test'.