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Fundamental and Applied Chemical Kinetics
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Biblio Author:
Thomas J. Struble
2021
Yanfei Guan
Connor W. Coley
Haoyang Wu
Duminda Ranasinghe
Esther Heid
Thomas J. Struble
Lagnajit Pattanaik
William H. Green
Klavs F. Jensen
2021
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Chemical Science
12
2198-2208
2020
Thomas J. Struble
Juan C. Alvarez
Scott P. Brown
Milan Chytil
Justin Cisar
Renee L. DesJarlais
Ola Engkvist
Scott A. Frank
Daniel R. Greve
Daniel J. Griffin
Xinjun Hou
Jeffrey W. Johannes
Constantine Kreatsoulas
Brian Lahue
Miriam Mathea
Georg Mogk
Christos A. Nicolaou
Andrew D. Palmer
Daniel J. Price
Richard I. Robinson
Sebastian Salentin
Li Xing
Tommi S. Jaakkola
William H. Green
Regina Barzilay
Connor W. Coley
Klavs F. Jensen
2020
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Journal of Medicinal Chemistry
63
8667–8682
2020
Hanyu Gao
Connor W. Coley
Thomas J. Struble
Linyan Li
Yujie Qian
William H. Green
Klavs F. Jensen
2020
Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list
Reaction Chemistry & Engineering
5
367-376