Support in code data augmentation for multiple smiles input. Support use stored hyperparameters for RBF and DotProduct kernel. Support color visualization for iterpretable MGK. Add typed-argument-parser and ipython into the required packages. Update notebook files.
2.0.1
Bugfix for --features_hyperparameters_file. Bugfix for running job on a machine without GPU. Add feature: Support PreComputed_PureGraph_FeaturesAddMol.
2.0.0
Reconstruct the code for kernel and kernel config. Support Optuna for hyperparameter optimization.
1.2.0
Add executable commands for easy usage. Support hyperparameter optimization using multiple datasets.
1.1.1
Bugfix: the predicted uncertainty is not outputed for external test set.