BMC Bioinformatics (Oct 2024)
Data-driven discovery of chemotactic migration of bacteria via coordinate-invariant machine learning
Abstract
Abstract Background E. coli chemotactic motion in the presence of a chemonutrient field can be studied using wet laboratory experiments or macroscale-level partial differential equations (PDEs) (among others). Bridging experimental measurements and chemotactic Partial Differential Equations requires knowledge of the evolution of all underlying fields, initial and boundary conditions, and often necessitates strong assumptions. In this work, we propose machine learning approaches, along with ideas from the Whitney and Takens embedding theorems, to circumvent these challenges. Results Machine learning approaches for identifying underlying PDEs were (a) validated through the use of simulation data from established continuum models and (b) used to infer chemotactic PDEs from experimental data. Such data-driven models were surrogates either for the entire chemotactic PDE right-hand-side (black box models), or, in a more targeted fashion, just for the chemotactic term (gray box models). Furthermore, it was demonstrated that a short history of bacterial density may compensate for the missing measurements of the field of chemonutrient concentration. In fact, given reasonable conditions, such a short history of bacterial density measurements could even be used to infer chemonutrient concentration. Conclusion Data-driven PDEs are an important modeling tool when studying Chemotaxis at the macroscale, as they can learn bacterial motility from various data sources, fidelities (here, computational models, experiments) or coordinate systems. The resulting data-driven PDEs can then be simulated to reproduce/predict computational or experimental bacterial density profile data independent of the coordinate system, approximate meaningful parameters or functional terms, and even possibly estimate the underlying (unmeasured) chemonutrient field evolution.
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