What does this implement/fix? Explain your changes
Introducing Mordred descriptors into the GP regression tutorial on the photoswitch dataset. Achieves state-of-the-art RMSE of 19.13 in tandem with PCA.
[1] Moriwaki, H., Tian, Y.S., Kawashita, N. and Takagi, T., 2018. Mordred: a molecular descriptor calculator. Journal of cheminformatics, 10(1), pp.1-14.
What testing did you do to verify the changes in this PR?
Regression performance and Wilcoxon signed rank test to assess statistical significance.
Pull Request Checklist
[ ] Added a note about the modification or contribution to the ./CHANGELOG.md file (if applicable)
[ ] Added appropriate unit test functions in the ./gauche/tests/* directories (if applicable)
[ ] Modify documentation in the corresponding Jupyter Notebook under ./notebooks/ (if applicable)
[ ] Ran python -m py.test tests/ and make sure that all unit tests pass (for small modifications, it might be sufficient to only run the specific test file, e.g., python -m py.test tests/kernels/test_graph_kernels.py)
[ ] Checked for style issues by running black . and isort .
Reference Issues/PRs
What does this implement/fix? Explain your changes
Introducing Mordred descriptors into the GP regression tutorial on the photoswitch dataset. Achieves state-of-the-art RMSE of 19.13 in tandem with PCA.
[1] Moriwaki, H., Tian, Y.S., Kawashita, N. and Takagi, T., 2018. Mordred: a molecular descriptor calculator. Journal of cheminformatics, 10(1), pp.1-14.
What testing did you do to verify the changes in this PR?
Regression performance and Wilcoxon signed rank test to assess statistical significance.
Pull Request Checklist
./CHANGELOG.mdfile (if applicable)./gauche/tests/*directories (if applicable)./notebooks/(if applicable)python -m py.test tests/and make sure that all unit tests pass (for small modifications, it might be sufficient to only run the specific test file, e.g.,python -m py.test tests/kernels/test_graph_kernels.py)black .andisort .