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Density Estimation via Binless Multidimensional Integration

Matteo Carli
•
Alex Rodriguez
•
Alessandro Laio
•
Aldo Glielmo
2025
  • journal article

Periodico
MACHINE LEARNING: SCIENCE AND TECHNOLOGY
Abstract
We introduce the Binless Multidimensional Thermodynamic Integration (BMTI) method for nonparametric, robust, and data-efficient density estimation. BMTI estimates the logarithm of the density by initially computing log-density differences between neighbouring data points. Subsequently, such differences are integrated, weighted by their associated uncertainties, using a maximum-likelihood formulation. This procedure can be seen as an extension to a multidimensional setting of the \emph{thermodynamic integration}, a technique developed in statistical physics. The method leverages the manifold hypothesis, estimating quantities within the intrinsic data manifold without defining an explicit coordinate map. It does not rely on any binning or space partitioning, but rather on the construction of a neighbourhood graph based on an adaptive bandwidth selection procedure. BMTI mitigates the limitations commonly associated with traditional nonparametric density estimators, effectively reconstructing smooth profiles even in high-dimensional embedding spaces. The method is tested on a variety of complex synthetic high-dimensional datasets, where it is shown to outperform traditional estimators, and is benchmarked on realistic datasets from the chemical physics literature.
DOI
10.1088/2632-2153/add3bc
WOS
WOS:001502266100001
Archivio
https://hdl.handle.net/11368/3110599
https://iopscience.iop.org/article/10.1088/2632-2153/add3bc
Diritti
open access
license:creative commons
license uri:http://creativecommons.org/licenses/by/4.0/
FVG url
https://arts.units.it/bitstream/11368/3110599/1/Carli et al_2025_Mach._Learn.__Sci._Technol._10.1088_2632-2153_add3bc.pdf
Soggetti
  • Density Estimation

  • Unsupervised Learning...

  • Termodynamic Integrat...

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