Luthaf
Transformer class for the property selection
Hello, everyone! This PR is the first step in adding the 'Transformer' class to rascaline. The 'Transformer' class makes it easy to create a representation matrix when using some other matrix as a reference. A classic use case is to create a TensorMap representation for a dataset, then perform transformations within that TensorMap (e.g., keys_to_features or keys_to_properties), and select the most useful features in the transformed TensorMap. The 'Transformer' allows a set of these features to be used to calculate a new TensorMap, thus saving computation time and maintaining a single I tried to explain the logic of the algorithm in the comments to the code, but if you have any questions - ask, I'll be happy to answer, as well as happy to receive any comments and suggestions.
IMPORTANT: We need to add to the code the ability to perform several transformations one by one. This will be the next step. Note that this branch is based on the selected_keys branch, which itself is still a PR. representation for all representations.
Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system
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The documentation for this PR is (or will soon be) available on readthedocs: https://rascaline--137.org.readthedocs.build/en/137/
I noticed the branch before seeing the PR and was wondering what this was. I think that transformer has too much baggage in ML to use it as a class that enacts a generic transformation of a tensor. We need a better name.
I noticed the branch before seeing the PR and was wondering what this was. I think that transformer has too much baggage in ML to use it as a class that enacts a generic transformation of a tensor. We need a better name.
Yes, of course the name will be changed, it's a draft version of the name
You can also add skcosmo to the tox environments to be able to run the tests.
You can also add skcosmo to the tox environments to be able to run the tests.
Ok, I added it, but it's still having trouble passing the tests. Is there anything else I should add?
You can skip tests if skcosmo is not installed (as long as it is still tested in the all-deps environement), see for example https://github.com/Luthaf/rascaline/blob/3a28ad0831f6f0bf6cb81defd26a47a0e25f228a/python/tests/systems/chemfiles.py#L17