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Cleanup docstrings and add basic docs-linter
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PicoCentauri committed May 3, 2024
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1 change: 1 addition & 0 deletions .gitignore
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build/
dist/
docs/src/examples
sg_execution_times.rst
21 changes: 10 additions & 11 deletions examples/reconstruction/PlotGFRE.py
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"""
Global Feature Reconstruction Error (GFRE) and Distortion (GFRD)
================================================================
Example for the usage of the :class:`skmatter.metrics.global_reconstruction_error`
as global feature reconstruction error (GFRE) and
Example for the usage of the :class:`skmatter.metrics.global_reconstruction_error` as
global feature reconstruction error (GFRE) and
:class:`skmatter.metrics.global_reconstruction_distortion` global feature reconstruction
distortion (GFRD). We apply the global reconstruction measures on the degenerate
CH4 manifold dataset. This dataset was specifically constructed to be
representable by a 4-body features (bispectrum) but not by a 3-body features
(power spectrum). In other words the dataset contains environments which are
different, but have the same 3-body features. For more details about the dataset
please refer to `Pozdnyakov 2020 <https://doi.org/10.1103/PhysRevLett.125.166001>`_.
distortion (GFRD). We apply the global reconstruction measures on the degenerate CH4
manifold dataset. This dataset was specifically constructed to be representable by a
4-body features (bispectrum) but not by a 3-body features (power spectrum). In other
words the dataset contains environments which are different, but have the same 3-body
features. For more details about the dataset please refer to `Pozdnyakov 2020
<https://doi.org/10.1103/PhysRevLett.125.166001>`_.
The ``skmatter`` dataset already contains the 3 and 4-body features computed with
`librascal <https://github.com/lab-cosmo/librascal>`_ so we can load it and
compare it with the GFRE/GFRD.
`librascal <https://github.com/lab-cosmo/librascal>`_ so we can load it and compare it
with the GFRE/GFRD.
"""
# %%
#
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7 changes: 3 additions & 4 deletions examples/reconstruction/PlotLFRE.py
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"""
Pointwise Local Reconstruction Error
====================================
Example for the usage of the
:class:`skmatter.metrics.pointwise_local_reconstruction_error` as pointwise local
reconstruction error (LFRE) on the degenerate CH4 manifold. We apply the local
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dataset please refer to `Pozdnyakov 2020
<https://doi.org/10.1103/PhysRevLett.125.166001>`_.
The skmatter dataset already contains the 3 and 4-body features computed with
`librascal <https://github.com/lab-cosmo/librascal>`_ so we can load it and compare it
with the LFRE.
The skmatter dataset already contains the 3 and 4-body features computed with `librascal
<https://github.com/lab-cosmo/librascal>`_ so we can load it and compare it with the
LFRE.
"""
# %%
#
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3 changes: 1 addition & 2 deletions examples/reconstruction/PlotPointwiseGFRE.py
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"""
Pointwise GFRE applied on RKHS features
================================================================
=======================================
Example for the usage of the
:class:`skmatter.metrics.pointwise_global_reconstruction_error` as the pointwise global
feature reconstruction error (pointwise GFRE). We apply the pointwise global feature
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r"""
Regression with orthogonal projector/matrices
=============================================
In this example, we explain how when using
:class:`skmatter.linear_model.OrthogonalRegression` the option
``use_orthogonal_projector`` can result in non-analytic behavior. In
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20 changes: 10 additions & 10 deletions examples/regression/Ridge2FoldCVRegularization.py
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# %%

r"""
Ridge2FoldCV for data with low effective rank
=======================================================
In this notebook we explain in more detail how
:class:`skmatter.linear_model.Ridge2FoldCV` speeds up the
cross-validation optimizing the regularitzation parameter :param alpha: and
compare it with existing solution for that in scikit-learn
:class:`slearn.linear_model.RidgeCV`.
:class:`skmatter.linear_model.Ridge2FoldCV` was designed to predict
efficiently feature matrices, but it can be also useful for the prediction
single targets.
Ridge2FoldCV for data with low effective rank
=============================================
In this notebook we explain in more detail how
:class:`skmatter.linear_model.Ridge2FoldCV` speeds up the cross-validation optimizing
the regularitzation parameter :param alpha: and compare it with existing solution for
that in scikit-learn :class:`slearn.linear_model.RidgeCV`.
:class:`skmatter.linear_model.Ridge2FoldCV` was designed to predict efficiently feature
matrices, but it can be also useful for the prediction single targets.
"""
# %%
#
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def micro_bench(ridge):
"""A small benchmark function."""
global N_REPEAT_MICRO_BENCH, X, y
timings = []
train_mse = []
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def get_train_test_error(estimator):
"""The train tets error based on the estimator."""
global X_train, y_train, X_test, y_test
estimator = estimator.fit(X_train, y_train)
return (
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