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EHN Add transform_inverse to Nystroem #19971

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@kstoneriv3 kstoneriv3 commented Apr 24, 2021

Reference Issues/PRs

As discussed in #19732 #19899, sklearn.kernel_approximation.Nystroem currently lacks transform_inverse() method unlike PCA and KernelPCA.

What does this implement/fix? Explain your changes.

This PR implements transform_inverse in sklearn.kernel_approximation.Nystroem.

Any other comments?

While implementing the method, I was not confident about the choice of linear system solver APIs. Maybe there is a better API for solving systems with a positive semidefinite matrix.

The formula I used for kernel ridge regression of original data points to the low-dimensional representation vectors are as follows (it is also commented in the code).
image

The reconstruction performance was compared with KernelPCA using the example in #19945. The reconstruction quality seems identical in this case.
Figure_3
Figure_2

sklearn/kernel_approximation.py Outdated Show resolved Hide resolved
@@ -778,11 +836,17 @@ def fit(self, X, y=None):
**self._get_kernel_params())

# sqrt of kernel matrix on basis vectors
U, S, V = svd(basis_kernel)
U, S, V = svd(basis_kernel) # TODO(kstoneriv3): Why not np.linalg.eigh() ?
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@kstoneriv3 kstoneriv3 Apr 24, 2021

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I suppose eigh is faster than svd as the former is tuned specifically for Hermitian matrices. There is a comparison in the page below.
https://stackoverflow.com/questions/50358310/how-does-numpy-linalg-eigh-vs-numpy-linalg-svd

@adrinjalali
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cc @ogrisel @lorentzenchr maybe?

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