Computer assistance in organic synthesis planning and execution by Coley, Connor Wilson.

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Defining and Exploring Chemical Spaces by Coley, Connor Wilson

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Molecular Representation: Going Long on Fingerprints by Pattanaik, Lagnajit, Coley, Connor Wilson

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Multitask prediction of site selectivity in aromatic C-H functionalization reactions by Struble, Thomas J, Coley, Connor Wilson, Jensen, Klavs F

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Predicting organic reaction outcomes with weisfeiler-lehman network by Jin, Wengong, Coley, Connor Wilson, Barzilay, Regina, Jaakkola, Tommi S

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Machine learning modeling of family wide enzyme-substrate specificity screens by Goldman, Samuel, Das, Ria, Yang, Kevin K, Coley, Connor Wilson

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Computer-Assisted Retrosynthesis Based on Molecular Similarity by Coley, Connor Wilson, Rogers, Luke, Green Jr, William H, Jensen, Klavs F

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Machine learned prediction of reaction template applicability for data-driven retrosynthetic predictions of energetic materials by Fortunato, Michael E, Coley, Connor Wilson, Barnes, Brian C, Jensen, Klavs F

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Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction by Coley, Connor Wilson, Barzilay, Regina, Green Jr, William H, Jaakkola, Tommi S, Jensen, Klavs F

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Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform by Baumgartner, Lorenz, Coley, Connor Wilson, Reizman, Brandon Jacob, Gao, Kevin Wu, Jensen, Klavs F

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EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates by Heid, Esther, Goldman, Samuel, Sankaranarayanan, Karthik, Coley, Connor Wilson, Flamm, Christoph, Green Jr, William H

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Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning by Wang, Xiaoxue, Qian, Yujie, Gao, Hanyu, Coley, Connor Wilson, Mo, Yiming, Barzilay, Regina, Jensen, Klavs F

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Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list by Gao, Hanyu, Coley, Connor Wilson, Struble, Thomas J, Li, Linyan, Qian, Yujie, Green Jr, William H, Jensen, Klavs F

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Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors by Guan, Yanfei, Coley, Connor Wilson, Wu, Haoyang, Ranasinghe, Duminda S, Heid, Esther, Struble, Thomas J, Pattanaik, Lagnajit, Green Jr, William H, Jensen, Klavs F

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Prediction of Organic Reaction Outcomes Using Machine Learning by Coley, Connor W., Barzilay, Regina, Jaakkola, Tommi S., Green, William H., Jensen, Klavs F., Coley, Connor Wilson, Jaakkola, Tommi S., Green, William H., Jensen, Klavs F.

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BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules by Lin, Tzyy-Shyang, Coley, Connor Wilson, Mochigase, Hidenobu, Beech, Haley K., Wang, Wencong, Wang, Zi, Woods, Eliot, Craig, Stephen L., Johnson, Jeremiah A., Kalow, Julia A., Jensen, Klavs F, Olsen, Bradley D

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