Constrained composite Bayesian optimization for rational synthesis of polymeric particles

TL;DR

This paper introduces a novel constrained composite Bayesian optimization method that efficiently guides the synthesis of polymeric particles, achieving target sizes with minimal experiments and surpassing standard approaches.

Contribution

The study pioneers the integration of constrained and composite Bayesian optimization for efficient, target-driven polymeric particle synthesis under practical experimental constraints.

Findings

CCBO outperforms standard BO in simulation and lab tests.

Achieved particle size targets within 4 iterations.

Validated approach guides rational synthesis of PLGA particles.

Abstract

Polymeric nano- and micro-scale particles have critical roles in tackling critical healthcare and energy challenges with their miniature characteristics. However, tailoring their synthesis process to meet specific design targets has traditionally depended on domain expertise and costly trial-and-errors. Recently, modeling strategies, particularly Bayesian optimization (BO), have been proposed to aid materials discovery for maximized/minimized properties. Coming from practical demands, this study for the first time integrates constrained and composite Bayesian optimization (CCBO) to perform efficient target value optimization under black-box feasibility constraints and limited data for laboratory experimentation. Using a synthetic problem that simulates electrospraying, a model nanomanufacturing process, CCBO strategically avoided infeasible conditions and efficiently optimized particle production towards predefined size targets, surpassing standard BO pipelines and providing decisions comparable to human experts. Further laboratory experiments validated CCBO capability to guide the rational synthesis of poly(lactic-co-glycolic acid) (PLGA) particles with diameters of 300 nm and 3.0 $\mu$m via electrospraying. With minimal initial data and unknown experiment constraints, CCBO reached the design targets within 4 iterations. Overall, the CCBO approach presents a versatile and holistic optimization paradigm for next-generation target-driven particle synthesis empowered by artificial intelligence (AI).