scikit-matter
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scikit-learn-contrib
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
Attempting to fix #206 Hello! I have encountered the issue raised by Alex in the above issue, whilst working with the equisolve wrapper for TensorMap-based sample/feature selection (i.e. in https://github.com/lab-cosmo/equisolve/blob/main/src/equisolve/numpy/sample_selection.py...
This PR introduces SparseKDE: - The class `SparseKDE` is located at `src/skmatter/utils/_sparsekde.py`. It mitigates the high cost of doing KDE for large datasets by doing KDE for selected data points...
…ndly Using the equality of traces under cyclic products, I've modified the sparse kernel normalizer to be less memory-hungry. Had a few issues using this and having RAM crash Contributor...
as requested by @Luthaf
We already have some end-to-end examples/tutorials. These show how to accomplish a high level goal with this library ("how do I create a projection of my dataset using KPCovR"). It...
This is a revive of the draft PR https://github.com/scikit-learn-contrib/scikit-matter/pull/86 (please look into it for further information) because I think it is worth to look into this more given that CUR...
Hello when I replaced the code snippets in PR https://github.com/scikit-learn-contrib/scikit-matter/pull/201 I used sphinx doctest to have them in the docs/src, but in PR https://github.com/scikit-learn-contrib/scikit-matter/pull/202 we move it to an `__init__`...
Detected by @PicoCentauri ### Problem ```python import numpy as np from skmatter.feature_selection import FPS np.random.seed(0) n_samples = 10 n_features = 15 X = np.random.rand(n_samples , n_features ) X[:, 3] =...
there are properties in the dataset, but they are not mentioned in the description
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A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities