AI-based inverse design for electrochemically controlled microscopic gradients of O2 and H2O2

Abstract

A fundamental understanding of the extracellular microenvironments of O2 and reactive oxygen species (ROS) such as H2O2, ubiquitous in microbiology, demands high-throughput methods of mimicking, controlling, and perturbing gradients of O2 and H2O2 at microscopic scale with high spatiotemporal precision. However, there is a paucity for a high-throughput strategy of microenvironment design and it remains challenging to achieve O2 and H2O2 heterogeneities with the microbiologically desirable spatiotemporal resolutions. Here we report machine-learning-based inverse design of electrochemically generated microscopic O2 and H2O2 profiles that are relevant for microbiology. Microwire arrays with suitably designed electrochemical catalysts enable the independent control of O2 and H2O2 profiles with spatial resolution of ~101 μm and temporal resolution of ~100 sec. Neural networks aided by data augmentation inversely design the experimental conditions needed for targeted O2 and H2O2 microenvironments while being order-of-magnitude faster. Integrating artificial intelligence with electrochemically controlled concentration heterogeneity creates a viable fast-response platform towards better understanding the extracellular space with desirable spatiotemporal control.

Spatiotemporal control for integrated catalysis

“…There are many reasons why spatial control is desirable, ranging from mitigating incompatibility between reagents/catalysts 8,13,18,20,21,[23][24][25][26][27][94][95][96][97][98][99] to simple heterogenization of a catalyst to be recycled, 23,[100][101][102][103][104][105][106][107] and opportunities to capitalize on local concentrations of reagents and effects that may occur from local magnetic or electric fields. 20,37,[108][109][110] Spatial control may be realized in numerous ways, with the bulk of this work centered around confining catalysts within compartments, 8,13,20,23,[25][26][27] using biphasic conditions, [111][112][113][114] and immobilizing catalysts onto supports. [100][101][102][103] The last few decades have witnessed a steady growth in exploring the spatial control of molecular catalysts, with several reviews outlining the intricacies and caveats of ...…”

“…surface, [28][29][30][31][32][33][34][35] or by taking advantage of microscopic concentration gradients. 18,20,36,37 By preventing incompatible species from coming into contact with each other, efficient integrated processes may be promoted. In addition to spatial control, introducing temporal control can also alleviate compatibility concerns.…”