Mgktools

Latest version: v3.1.0

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

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

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

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

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

bugfix for circular fingerprints.

Has known vulnerabilities

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