Computational Synthetic Biology Enabled through JAX: A Showcase.

Abstract

Mathematical modeling is indispensable in synthetic biology but remains underutilized. Tackling problems, from optimizing gene networks to simulating intracellular dynamics, can be facilitated by the ever-growing body of modeling approaches, be they mechanistic, stochastic, data-driven, or AI-enabled. Thanks to progress in the AI community, robust frameworks have emerged to enable researchers to access complex computational hardware and compilation. Previously, these frameworks focused solely on deep learning, but they have been developed to the point where running different forms of computation is relatively simple, as made possible, notably, by the JAX library. Running simulations at scale on GPUs speeds up research, which compounds enable larger-scale experiments and greater usability of code. As JAX remains underexplored in computational biology, we demonstrate its utility in three example projects ranging from synthetic biology to directed evolution, each with an accompanying demonstrative Jupyter notebook. We hope that these tutorials serve to democratize the flexible scaling, faster run-times, easy GPU portability, and mathematical enhancements (such as automatic differentiation) that JAX brings, all with only minor restructuring of code.