Implement SparseKDE, QuickShift and add H2O-BLYP-Piglet dataset (#222)

* Add 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 (e.g. grid points sampled by farthest point-sampling). This class takes the original dataset as a parameter and fits the model using the sampled grid points. The corresponding tests can be found in `tests/test_neighbors.py`. * Add the class `QuickShift` in `src/skmatter/clustering/_quick_shift.py` implementing the quick shift clustering algorithm with corresponding tests in `tests/test_clustering.py`. * Add H2O-BLYP-Piglet dataset containing 27233 hydrogen bond with 3D descriptor and weights. The corresponding tests can be found in `tests/test_datasets.py` * Add two auxiliary functions of `effdim` and `oas` stored in `src/skmatter/utils/_sparsekde.py` with corresponding tests in `tests/test_neighbors.py`. * Add two distance metrics compatible with PBC, `pairwise_euclidean_distances` and `pairwise_mahalanobis_distances`, are realized and stored in `src/skmatter/metrics/pairwise.py` with corresponding tests in `tests/test_metrics.py`.
scikit-learn-contrib · Oct 9, 2024 · ad56b1d · ad56b1d
1 parent 3c784c9
commit ad56b1d
Show file tree

Hide file tree

Showing 29 changed files with 2,251 additions and 1 deletion.
diff --git a/CHANGELOG b/CHANGELOG
@@ -16,6 +16,13 @@ The rules for CHANGELOG file:
 - Updating ``FPS`` to allow a numpy array of ints as an initialize parameter (#145)
 - Supported Python versions are now ranging from 3.9 - 3.12.
 - Updating ``skmatter.datasets`` submodule to support sklearn 1.5.0 (#229)
+- Add `SparseKDE` class (#222)
+- Add `QuickShift` class (#222)
+- Add an example on how to conduct PAMM algorithm with `SparseKDE` and `QuickShift`
+  (#222)
+- Add H2O-BLYP-Piglet dataset (#222)
+- Add two distance metrics that support the periodic boundry condition, 
+  `periodic_pairwise_euclidean_distances` and `pairwise_mahalanobis_distances` (#222)
 
 0.2.0 (2023/08/24)
 ------------------

diff --git a/docs/src/bibliography.rst b/docs/src/bibliography.rst
@@ -6,6 +6,12 @@ References
     "Principal covariates regression: Part I. Theory", Chemom. intell. lab. syst. 14
     (1992) 155-164 https://doi.org/10.1016/0169-7439(92)80100-I
 
+.. [Gasparotto2014]
+    Piero Gasparotto, Michele Ceriotti,
+    "Recognizing molecular patterns by machine learning: An agnostic structural
+    definition of the hydrogen bond", J. Chem. Phys., 141 (17): 174110.
+    https://doi.org/10.1063/1.4900655.
+
 .. [Imbalzano2018]
     Giulio Imbalzano, Andrea Anelli, Daniele Giofré,Sinja Klees, Jörg Behler, and
     Michele Ceriotti, “Automatic selection of atomic fingerprints and reference

diff --git a/docs/src/conf.py b/docs/src/conf.py
@@ -54,7 +54,7 @@
     "sphinx_toggleprompt",
 ]
 
-example_subdirs = ["pcovr", "selection", "regression", "reconstruction"]
+example_subdirs = ["pcovr", "selection", "regression", "reconstruction", "neighbors"]
 sphinx_gallery_conf = {
     "filename_pattern": "/*",
     "examples_dirs": [f"../../examples/{p}" for p in example_subdirs],

diff --git a/docs/src/references/clustering.rst b/docs/src/references/clustering.rst
@@ -0,0 +1,11 @@
+Clustering
+==========
+
+.. automodule:: skmatter.clustering
+
+.. _quick-shift-api:
+
+Quick Shift
+------------
+
+.. autoclass:: skmatter.clustering.QuickShift
diff --git a/docs/src/references/datasets.rst b/docs/src/references/datasets.rst
@@ -5,6 +5,8 @@ Datasets
 
 .. include:: ../../../src/skmatter/datasets/descr/degenerate_CH4_manifold.rst
 
+.. include:: ../../../src/skmatter/datasets/descr/h2o-blyp-piglet.rst
+
 .. include:: ../../../src/skmatter/datasets/descr/nice_dataset.rst
 
 .. include:: ../../../src/skmatter/datasets/descr/who_dataset.rst
diff --git a/docs/src/references/index.rst b/docs/src/references/index.rst
@@ -10,7 +10,9 @@ API Reference
   preprocessing
   selection
   linear_models
+  clustering
   decomposition
   metrics
+  neighbors
   datasets
   utils
diff --git a/docs/src/references/metrics.rst b/docs/src/references/metrics.rst
@@ -40,3 +40,18 @@ Component-wise Prediction Rigidity
 ----------------------------------
 
 .. autofunction:: skmatter.metrics.componentwise_prediction_rigidity
+
+
+.. _pairwise-euclidian-api:
+
+Pairwise Euclidean Distances
+----------------------------
+
+.. autofunction:: skmatter.metrics.periodic_pairwise_euclidean_distances
+
+.. _pairwise-mahalanobis-api:
+
+Pairwise Mahalanobis Distance
+-----------------------------
+
+.. autofunction:: skmatter.metrics.pairwise_mahalanobis_distances
diff --git a/docs/src/references/neighbors.rst b/docs/src/references/neighbors.rst
@@ -0,0 +1,16 @@
+Neighbors
+=========
+
+.. automodule:: skmatter.neighbors
+
+.. _sparse-kde-api:
+
+Sparse Kernel Density Estimation
+--------------------------------
+
+.. autoclass:: skmatter.neighbors.SparseKDE
+    :show-inheritance:
+
+    .. automethod:: fit
+    .. automethod:: score_samples
+    .. automethod:: score
diff --git a/docs/src/references/utils.rst b/docs/src/references/utils.rst
@@ -30,3 +30,14 @@ Random Partitioning with Overlaps
 ---------------------------------
 
 .. autofunction:: skmatter.model_selection.train_test_split
+
+
+Effective Dimension of Covariance Matrix
+----------------------------------------
+
+.. autofunction:: skmatter.utils.effdim
+
+Oracle Approximating Shrinkage
+------------------------------
+
+.. autofunction:: skmatter.utils.oas
diff --git a/docs/src/tutorials.rst b/docs/src/tutorials.rst
@@ -6,3 +6,4 @@
   examples/selection/index
   examples/regression/index
   examples/reconstruction/index
+  examples/neighbors/index
diff --git a/examples/neighbors/README.rst b/examples/neighbors/README.rst
@@ -0,0 +1,2 @@
+Neighbors
+=========