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Autor:
Brent 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 S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen
A closed-loop, autonomous molecular discovery platform driven by integrated machine learning tools was developed to accelerate the design of molecules with desired properties. Two case studies are demonstrated on dye-like molecules, targeting absorpt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f38d13176cd6d8d45a50015c8e06887f
https://doi.org/10.26434/chemrxiv-2023-r7b01
https://doi.org/10.26434/chemrxiv-2023-r7b01
