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Kernel density integral transformation

kditransform

The kernel-density integral transformation (McCarter, 2023, TMLR), like min-max scaling and quantile transformation, maps continuous features to the range [0, 1]. It achieves a happy balance between these two transforms, preserving the shape of the input distribution like min-max scaling, while nonlinearly attenuating the effect of outliers like quantile transformation. It can also be used to discretize features, offering a data-driven alternative to univariate clustering or K-bins discretization.

You can tune the interpolation $\alpha$ between 0 (quantile transform) and $\infty$ (min-max transform), but a good default is $\alpha=1$, which is equivalent to using scipy.stats.gaussian_kde(bw_method=1). This is an easy way to improves performance for a lot of supervised learning problems. See this notebook for example usage and the paper for a detailed description of the method.

Installation

Installation from PyPI

pip install kditransform


Installation from source

After cloning this repo, install the dependencies on the command-line, then install kditransform:

pip install -r requirements.txt
pip install -e .
pytest


Usage

kditransform.KDTransformer is a drop-in replacement for sklearn.preprocessing.QuantileTransformer. When alpha (defaults to 1.0) is small, our method behaves like the QuantileTransformer; when alpha is large, it behaves like sklearn.preprocessing.MinMaxScaler.

import numpy as np
from kditransform import KDITransformer
X = np.random.uniform(size=(500, 1))
kdt = KDITransformer(alpha=1.)
Y = kdt.fit_transform(X)


kditransform.KDIDiscretizer offers an API based on sklearn.preprocessing.KBinsDiscretizer. It encodes each feature ordinally, similarly to KBinsDiscretizer(encode='ordinal').

from kditransform import KDIDiscretizer
rng = np.random.default_rng(1)
x1 = rng.normal(1, 0.75, size=int(0.55*N))
x2 = rng.normal(4, 1, size=int(0.3*N))
x3 = rng.uniform(0, 20, size=int(0.15*N))
X = np.sort(np.r_[x1, x2, x3]).reshape(-1, 1)
kdd = KDIDiscretizer()
T = kdd.fit_transform(X)


Initialized as KDIDiscretizer(enable_predict_proba=True), we can also output one-hot encodings and probabilistic one-hot encodings of single-feature input data.

kdd = KDIDiscretizer(enable_predict_proba=True).fit(X)
P = kdd.predict(X)  # one-hot encoding
P = kdd.predict_proba(X)  # probabilistic one-hot encoding


Citing this method

If you use this tool, please cite KDITransform using the following reference to our TMLR paper:

In Bibtex format:

@article{
mccarter2023the,
title={The Kernel Density Integral Transformation},
author={Calvin McCarter},
journal={Transactions on Machine Learning Research},
issn={2835-8856},
year={2023},
url={https://openreview.net/forum?id=6OEcDKZj5j},
note={}
}


Usage with TabPFN

TabPFN is a meta-learned Transformer model for tabular classification. In the TabPFN paper, features are preprocessed with the concatenation of z-scored & power-transformed features. After simply adding KDITransform'ed features, I observed improvements on the reported benchmarks. In particular, on the 30 test datasets in OpenML-CC18, mean AUC OVO increases from 0.8943 to 0.8950; on the subset of 18 numerical datasets in Table 1 of the TabPFN paper, mean AUC OVO increases from 0.9335 to 0.9344.

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