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Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

2023; American Association for the Advancement of Science; Volume: 382; Issue: 6677 Linguagem: Inglês

10.1126/science.adi1407

1095-9203

Brent A. Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih‐Cheng Li, Tommi Jaakkola, Regina Barzilay, Rafael Gómez‐Bombarelli, William H. Green, Klavs F. Jensen,

Chemistry and Chemical Engineering

A closed-loop, autonomous molecular discovery platform driven by integrated machine learning tools was developed to accelerate the design of molecules with desired properties. We demonstrated two case studies on dye-like molecules, targeting absorption wavelength, lipophilicity, and photooxidative stability. In the first study, the platform experimentally realized 294 unreported molecules across three automatic iterations of molecular design-make-test-analyze cycles while exploring the structure-function space of four rarely reported scaffolds. In each iteration, the property prediction models that guided exploration learned the structure-property space of diverse scaffold derivatives, which were realized with multistep syntheses and a variety of reactions. The second study exploited property models trained on the explored chemical space and previously reported molecules to discover nine top-performing molecules within a lightly explored structure-property space.