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.
1.1.0
Add 3 metrics for regression tasks: Spearman's r, Pearson's r, and Kendall's tau.
1.0.0
Change the dataset.y to be 2-dimensional numpy array for single-target data set.