Machine-Learning-Guided Discovery of <sup>19</sup> F MRI Agents Enabled by Automated Copolymer Synthesis
Marcus H. Reis, Filipp Gusev, Nicholas G. Taylor, Sang Hun Chung, Matthew Verber, Yueh Z. Lee, Olexandr Isayev, Frank A. Leibfarth
Abstract
F 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.