Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis

J Am Chem Soc. 2021 Oct 27;143(42):17677-17689. doi: 10.1021/jacs.1c08181. Epub 2021 Oct 12.

Abstract

Modern polymer science suffers from the curse of multidimensionality. The large chemical space imposed by including combinations of monomers into a statistical copolymer overwhelms polymer synthesis and characterization technology and limits the ability to systematically study structure-property relationships. To tackle this challenge in the context of 19F magnetic resonance imaging (MRI) agents, we pursued a computer-guided materials discovery approach that combines synergistic innovations in automated flow synthesis and machine learning (ML) method development. A software-controlled, continuous polymer synthesis platform was developed to enable iterative experimental-computational cycles that resulted in the synthesis of 397 unique copolymer compositions within a six-variable compositional space. The nonintuitive design criteria identified by ML, which were accomplished by exploring <0.9% of the overall compositional space, lead to the identification of >10 copolymer compositions that outperformed state-of-the-art materials.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Contrast Media / chemical synthesis
  • Contrast Media / chemistry*
  • Fluorine / chemistry
  • Machine Learning
  • Magnetic Resonance Imaging
  • Polymers / chemical synthesis
  • Polymers / chemistry*
  • Software
  • Solubility

Substances

  • Contrast Media
  • Polymers
  • Fluorine