Ranking the information content of distance measures

Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. 2022. Ranking the information content of distance measures. PNAS Nexus. 1(2), pgac039.

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Journal Article | Published | English

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Author
Glielmo, Aldo; Zeni, Claudio; Cheng, BingqingISTA ; Csanyi, Gabor; Laio, Alessandro
Department
Abstract
Real-world data typically contain a large number of features that are often heterogeneous in nature, relevance, and also units of measure. When assessing the similarity between data points, one can build various distance measures using subsets of these features. Using the fewest features but still retaining sufficient information about the system is crucial in many statistical learning approaches, particularly when data are sparse. We introduce a statistical test that can assess the relative information retained when using two different distance measures, and determine if they are equivalent, independent, or if one is more informative than the other. This in turn allows finding the most informative distance measure out of a pool of candidates. The approach is applied to find the most relevant policy variables for controlling the Covid-19 epidemic and to find compact yet informative representations of atomic structures, but its potential applications are wide ranging in many branches of science.
Publishing Year
Date Published
2022-05-01
Journal Title
PNAS Nexus
Publisher
Oxford Academic
Acknowledgement
A.G., C.Z., and A.L. gratefully acknowledge support from the European Union’s Horizon 2020 research and innovation program (grant number 824143, MaX ’Materials design at the eXascale’ Centre of Excellence). The authors would like to thank M. Carli, D. Doimo, and I. Macocco (SISSA) for the discussions, M. Caro (Aalto University) for the precious help in using the TurboGap code, and D. Frenkel (University of Cambridge) and N. Bernstein (US Naval Research Laboratory) for useful feedback on the manuscript. This work is supported in part by funds from the European Union’s Horizon 2020 research and innovation program (grant number 824143, MaX ’Materials design at the eXascale’ Centre of Excellence).
Volume
1
Issue
2
Article Number
pgac039
eISSN
IST-REx-ID

Cite this

Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. Ranking the information content of distance measures. PNAS Nexus. 2022;1(2). doi:10.1093/pnasnexus/pgac039
Glielmo, A., Zeni, C., Cheng, B., Csanyi, G., & Laio, A. (2022). Ranking the information content of distance measures. PNAS Nexus. Oxford Academic. https://doi.org/10.1093/pnasnexus/pgac039
Glielmo, Aldo, Claudio Zeni, Bingqing Cheng, Gabor Csanyi, and Alessandro Laio. “Ranking the Information Content of Distance Measures.” PNAS Nexus. Oxford Academic, 2022. https://doi.org/10.1093/pnasnexus/pgac039.
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, and A. Laio, “Ranking the information content of distance measures,” PNAS Nexus, vol. 1, no. 2. Oxford Academic, 2022.
Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. 2022. Ranking the information content of distance measures. PNAS Nexus. 1(2), pgac039.
Glielmo, Aldo, et al. “Ranking the Information Content of Distance Measures.” PNAS Nexus, vol. 1, no. 2, pgac039, Oxford Academic, 2022, doi:10.1093/pnasnexus/pgac039.
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