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Fundamental and Applied Chemical Kinetics
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Biblio Author:
Klavs F. Jensen
2021
Octavian-Eugen Ganea
Lagnajit Pattanaik
Connor W. Coley
Regina Barzilay
Klavs F. Jensen
William H. Green
Tommi S. Jaakkola
2021
GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Advances in Neural Information Processing Systems
34
2020
Lagnajit Pattanaik
Octavian-Eugen Ganea
Ian Coley
Klavs F. Jensen
William H. Green
Connor W. Coley
2020
Message Passing Networks for Molecules with Tetrahedral Chirality
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
Natalie Eyke
William H. Green
Klavs F. Jensen
2020
Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening
Reaction Chemistry & Engineering
5
1963-1972
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
2019
Connor W. Coley
Dale A. Thomas III
Justin A. M. Lummiss
Jonathan N. Jaworski
Christopher P. Breen
Victor Schultz
Travis Hart
Joshua S. Fishman
Luke Rogers
Hanyu Gao
Robert W. Hicklin
Pieter P. Plehiers
Joshua Byington
John S. Piotti
William H. Green
A. John Hart
Timothy F. Jamison
Klavs F. Jensen
2019
A robotic platform for flow synthesis of organic compounds informed by AI planning
Science
365
(
6453
)
eaax1566
2019
Connor W. Coley
William H. Green
Klavs F. Jensen
2019
{RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application}
Journal of Chemical Information and Modeling
59
2529-2537
2019
Connor W. Coley
Wengong Jin
Luke Rogers
Timothy F. Jamison
Tommi S. Jaakkola
William H. Green
Regina Barzilay
Klavs F. Jensen
2019
A graph-convolutional neural network model for the prediction of chemical reactivity
Chem. Sci.
10
370-377
2017
Connor W. Coley
Luke Rogers
William H. Green
Klavs F. Jensen
2017
Computer-Assisted Retrosynthesis Based on Molecular Similarity
ACS Central Science
3
1237
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