v2.1.1

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.

v2.0.1

Bugfix for --features_hyperparameters_file.
Bugfix for running job on a machine without GPU.
Add feature: Support PreComputed_PureGraph_FeaturesAddMol.

v2.0.0

Reconstruct the code for kernel and kernel config.
Support Optuna for hyperparameter optimization.

v1.2.0

Add executable commands for easy usage.
Support hyperparameter optimization using multiple datasets.

v1.1.1

Bugfix: the predicted uncertainty is not outputed for external test set.

v1.1.0

Add 3 metrics for regression tasks: Spearman's r, Pearson's r, and Kendall's tau.

v1.0.0

Change the dataset.y to be 2-dimensional numpy array for single-target data set.

v0.2.1

bugfix for circular fingerprints.

v0.2.0

add circular fingerprints.

v0.1.1

Update to 0.1.1:

bugfix for mixture concentration.