Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Timothy Kulesza"'
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
Autor:
Anirudh M. K. Nambiar, Christopher P. Breen, Travis Hart, Timothy Kulesza, Timothy F. Jamison, Klavs F. Jensen
Computer-aided synthesis planning (CASP) tools can propose retrosynthetic pathways and forward reaction conditions for the synthesis of organic compounds, but the limited availability of context-specific data currently necessitates experimental devel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::003c7d4c4f5e85efd60a5e76935aa64e
https://doi.org/10.26434/chemrxiv-2022-xl27m
https://doi.org/10.26434/chemrxiv-2022-xl27m