Supervised learning and model analysis with compositional data

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Supervised learning, such as regression and classification, is an essential tool for analyzing modern high-throughput sequencing data, for example in microbiome research. However, due to the compositionality and sparsity, existing techniques are often inadequate. Either they rely on extensions of the linear log-contrast model (which adjust for compositionality but cannot account for complex signals or sparsity) or they are based on black-box machine learning methods (which may capture useful signals, but lack interpretability due to the compositionality). We propose KernelBiome, a kernel-based nonparametric regression and classification framework for compositional data. It is tailored to sparse compositional data and is able to incorporate prior knowledge, such as phylogenetic structure. KernelBiome captures complex signals, including in the zero-structure, while automatically adapting model complexity. We demonstrate on par or improved predictive performance compared with state-of-the-art machine learning methods on 33 publicly available microbiome datasets. Additionally, our framework provides two key advantages: (i) We propose two novel quantities to interpret contributions of individual components and prove that they consistently estimate average perturbation effects of the conditional mean, extending the interpretability of linear log-contrast coefficients to nonparametric models. (ii) We show that the connection between kernels and distances aids interpretability and provides a data-driven embedding that can augment further analysis. KernelBiome is available as an open-source Python package on PyPI and at https://github.com/shimenghuang/KernelBiome.

OriginalsprogEngelsk
Artikelnummere1011240
TidsskriftPLOS Computational Biology
Vol/bind19
Udgave nummer6
ISSN1553-734X
DOI
StatusUdgivet - 2023

Bibliografisk note

Funding Information:
SH and NP are supported by a research grant (0069071) from Novo Nordisk Fonden. EA is supported by the Helmholtz Association under the joint research school "Munich School for Data Science - MUDS". The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. The authors would like to thank Christian Müller for detailed feedback and suggestions on this work, Johannes Ostner for help creating the circle plots, Jeroen Raes and Doris Vandeputte for making their raw data available.

Publisher Copyright:
© 2023 Huang et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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