feat: add kd_tree option for O(N log N) neighbor search in kNN estimators#12
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iPopovS wants to merge 5 commits into
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feat: add kd_tree option for O(N log N) neighbor search in kNN estimators#12iPopovS wants to merge 5 commits into
iPopovS wants to merge 5 commits into
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What this does
Adds an optional
kd_tree=Falseparameter todiscover_network,conditional_mutual_information,knn_mutual_information, andgeometric_knn_mutual_information. When set to True, neighbor searches usescipy.spatial.KDTreeinstead of a full pairwise distance matrix.Why
The brute-force cdist approach is O(N²) in memory and time. KD-Tree queries are O(N log N), making a significant difference for large datasets.
Backward compatibility
kd_tree=False is the default, so all existing code is unaffected.
Testing
Benchmark results
N=300: brute=0.003s kd_tree=0.003s speedup=0.9x
N=800: brute=0.021s kd_tree=0.006s speedup=3.5x
Pre-existing test failures
TestGeometricKnnConditionalMutualInformation::test_geometric_knn_cmi_no_conditioningfails on the unmodified original code. The test comparesgeometric_knn_conditional_mutual_information(X, Y, Z=None, k=3)againstgeometric_knn_mutual_information(X, Y, k=1)— mismatchedkvalues, so the assertion fails regardless of this PR's changes. Not introduced here.