Tags give the ability to mark specific points in history as being important
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0.6a5
b091ae9f · ·- Introduced a graph reordering mechanism to improve computational performance on GPUs. - The default starting probability of the marginalized graph kernel is now hyperparameterized and will be optimized by default during training. - Allow users to specify custom starting probability distributions. - Performance improvements due to the in situ computation of starting probabilities instead of loading from memory. - Added `repeat`, `theta_jitter` and `tol` options to the Gaussian process regressor. - Fixed a normalization bug in `GaussianProcessRegressor.fit_loocv`.
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0.4.5
d5fb10cc · ·- Replaced `from_smiles` with a more robust `from_rdkit` function with additional ring stereochemistry features. Thanks to [Yan Xiang](mailto:hnxxxy123@sjtu.edu.cn) for the contribution. - Added a new `Compose` method for creating base kernels beyond tensor product base kernels. - Fixed a performance degradation issue (#57).