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

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

SUBMITTER: Reis M 

PROVIDER: S-EPMC10833148 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature