RESUMO
Using information-theoretic quantities in practical applications with continuous data is often hindered by the fact that probability density functions need to be estimated in higher dimensions, which can become unreliable or even computationally unfeasible. To make these useful quantities more accessible, alternative approaches such as binned frequencies using histograms and k-nearest neighbors (k-NN) have been proposed. However, a systematic comparison of the applicability of these methods has been lacking. We wish to fill this gap by comparing kernel-density-based estimation (KDE) with these two alternatives in carefully designed synthetic test cases. Specifically, we wish to estimate the information-theoretic quantities: entropy, Kullback-Leibler divergence, and mutual information, from sample data. As a reference, the results are compared to closed-form solutions or numerical integrals. We generate samples from distributions of various shapes in dimensions ranging from one to ten. We evaluate the estimators' performance as a function of sample size, distribution characteristics, and chosen hyperparameters. We further compare the required computation time and specific implementation challenges. Notably, k-NN estimation tends to outperform other methods, considering algorithmic implementation, computational efficiency, and estimation accuracy, especially with sufficient data. This study provides valuable insights into the strengths and limitations of the different estimation methods for information-theoretic quantities. It also highlights the significance of considering the characteristics of the data, as well as the targeted information-theoretic quantity when selecting an appropriate estimation technique. These findings will assist scientists and practitioners in choosing the most suitable method, considering their specific application and available data. We have collected the compared estimation methods in a ready-to-use open-source Python 3 toolbox and, thereby, hope to promote the use of information-theoretic quantities by researchers and practitioners to evaluate the information in data and models in various disciplines.
RESUMO
We develop a simple Quantile Spacing (QS) method for accurate probabilistic estimation of one-dimensional entropy from equiprobable random samples, and compare it with the popular Bin-Counting (BC) and Kernel Density (KD) methods. In contrast to BC, which uses equal-width bins with varying probability mass, the QS method uses estimates of the quantiles that divide the support of the data generating probability density function (pdf) into equal-probability-mass intervals. And, whereas BC and KD each require optimal tuning of a hyper-parameter whose value varies with sample size and shape of the pdf, QS only requires specification of the number of quantiles to be used. Results indicate, for the class of distributions tested, that the optimal number of quantiles is a fixed fraction of the sample size (empirically determined to be ~0.25-0.35), and that this value is relatively insensitive to distributional form or sample size. This provides a clear advantage over BC and KD since hyper-parameter tuning is not required. Further, unlike KD, there is no need to select an appropriate kernel-type, and so QS is applicable to pdfs of arbitrary shape, including those with discontinuous slope and/or magnitude. Bootstrapping is used to approximate the sampling variability distribution of the resulting entropy estimate, and is shown to accurately reflect the true uncertainty. For the four distributional forms studied (Gaussian, Log-Normal, Exponential and Bimodal Gaussian Mixture), expected estimation bias is less than 1% and uncertainty is low even for samples of as few as 100 data points; in contrast, for KD the small sample bias can be as large as -10% and for BC as large as -50%. We speculate that estimating quantile locations, rather than bin-probabilities, results in more efficient use of the information in the data to approximate the underlying shape of an unknown data generating pdf.
RESUMO
When constructing discrete (binned) distributions from samples of a data set, applications exist where it is desirable to assure that all bins of the sample distribution have nonzero probability. For example, if the sample distribution is part of a predictive model for which we require returning a response for the entire codomain, or if we use Kullback-Leibler divergence to measure the (dis-)agreement of the sample distribution and the original distribution of the variable, which, in the described case, is inconveniently infinite. Several sample-based distribution estimators exist which assure nonzero bin probability, such as adding one counter to each zero-probability bin of the sample histogram, adding a small probability to the sample pdf, smoothing methods such as Kernel-density smoothing, or Bayesian approaches based on the Dirichlet and Multinomial distribution. Here, we suggest and test an approach based on the Clopper-Pearson method, which makes use of the binominal distribution. Based on the sample distribution, confidence intervals for bin-occupation probability are calculated. The mean of each confidence interval is a strictly positive estimator of the true bin-occupation probability and is convergent with increasing sample size. For small samples, it converges towards a uniform distribution, i.e., the method effectively applies a maximum entropy approach. We apply this nonzero method and four alternative sample-based distribution estimators to a range of typical distributions (uniform, Dirac, normal, multimodal, and irregular) and measure the effect with Kullback-Leibler divergence. While the performance of each method strongly depends on the distribution type it is applied to, on average, and especially for small sample sizes, the nonzero, the simple "add one counter", and the Bayesian Dirichlet-multinomial model show very similar behavior and perform best. We conclude that, when estimating distributions without an a priori idea of their shape, applying one of these methods is favorable.