Releases: Xiangyan93/mgktools
Releases · Xiangyan93/mgktools
v2.1.1
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.