Machine Learning in Computer-Aided Synthesis Planning
Coley, Connor W, Green, William H, Jensen, Klavs F
Published in Accounts of chemical research (15.05.2018)
Published in Accounts of chemical research (15.05.2018)
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Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Gao, Connie W., Allen, Joshua W., Green, William H., West, Richard H.
Published in Computer physics communications (01.06.2016)
Published in Computer physics communications (01.06.2016)
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A graph-convolutional neural network model for the prediction of chemical reactivity
Coley, Connor W, Jin, Wengong, Rogers, Luke, Jamison, Timothy F, Jaakkola, Tommi S, Green, William H, Barzilay, Regina, Jensen, Klavs F
Published in Chemical science (Cambridge) (14.01.2019)
Published in Chemical science (Cambridge) (14.01.2019)
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SCScore: Synthetic Complexity Learned from a Reaction Corpus
Coley, Connor W, Rogers, Luke, Green, William H, Jensen, Klavs F
Published in Journal of chemical information and modeling (26.02.2018)
Published in Journal of chemical information and modeling (26.02.2018)
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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Struble, Thomas J, Alvarez, Juan C, Brown, Scott P, Chytil, Milan, Cisar, Justin, DesJarlais, Renee L, Engkvist, Ola, Frank, Scott A, Greve, Daniel R, Griffin, Daniel J, Hou, Xinjun, Johannes, Jeffrey W, Kreatsoulas, Constantine, Lahue, Brian, Mathea, Miriam, Mogk, Georg, Nicolaou, Christos A, Palmer, Andrew D, Price, Daniel J, Robinson, Richard I, Salentin, Sebastian, Xing, Li, Jaakkola, Tommi, Green, William. H, Barzilay, Regina, Coley, Connor W, Jensen, Klavs F
Published in Journal of medicinal chemistry (27.08.2020)
Published in Journal of medicinal chemistry (27.08.2020)
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A robotic platform for flow synthesis of organic compounds informed by AI planning
Coley, Connor W, Thomas, 3rd, Dale A, Lummiss, Justin A M, Jaworski, Jonathan N, Breen, Christopher P, Schultz, Victor, Hart, Travis, Fishman, Joshua S, Rogers, Luke, Gao, Hanyu, Hicklin, Robert W, Plehiers, Pieter P, Byington, Joshua, Piotti, John S, Green, William H, Hart, A John, Jamison, Timothy F, Jensen, Klavs F
Published in Science (American Association for the Advancement of Science) (09.08.2019)
Published in Science (American Association for the Advancement of Science) (09.08.2019)
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
Liu, Mengjie, Grinberg Dana, Alon, Johnson, Matthew S, Goldman, Mark J, Jocher, Agnes, Payne, A. Mark, Grambow, Colin A, Han, Kehang, Yee, Nathan W, Mazeau, Emily J, Blondal, Katrin, West, Richard H, Goldsmith, C. Franklin, Green, William H
Published in Journal of chemical information and modeling (28.06.2021)
Published in Journal of chemical information and modeling (28.06.2021)
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Computer-Assisted Retrosynthesis Based on Molecular Similarity
Coley, Connor W, Rogers, Luke, Green, William H, Jensen, Klavs F
Published in ACS central science (27.12.2017)
Published in ACS central science (27.12.2017)
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Prediction of Organic Reaction Outcomes Using Machine Learning
Coley, Connor W, Barzilay, Regina, Jaakkola, Tommi S, Green, William H, Jensen, Klavs F
Published in ACS central science (24.05.2017)
Published in ACS central science (24.05.2017)
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Using Machine Learning To Predict Suitable Conditions for Organic Reactions
Gao, Hanyu, Struble, Thomas J, Coley, Connor W, Wang, Yuran, Green, William H, Jensen, Klavs F
Published in ACS central science (28.11.2018)
Published in ACS central science (28.11.2018)
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Comprehensive reaction mechanism for n-butanol pyrolysis and combustion
Harper, Michael R., Van Geem, Kevin M., Pyl, Steven P., Marin, Guy B., Green, William H.
Published in Combustion and flame (01.01.2011)
Published in Combustion and flame (01.01.2011)
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