Machine Learning in Computer-Aided Synthesis Planning von Coley, Connor W, Green, William H, Jensen, Klavs F

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Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms von Gao, Connie W., Allen, Joshua W., Green, William H., West, Richard H.

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

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Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction von Scalia, Gabriele, Grambow, Colin A., Pernici, Barbara, Li, Yi-Pei, Green, William H.

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A graph-convolutional neural network model for the prediction of chemical reactivity von Coley, Connor W, Jin, Wengong, Rogers, Luke, Jamison, Timothy F, Jaakkola, Tommi S, Green, William H, Barzilay, Regina, Jensen, Klavs F

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Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods von Suleimanov, Yury V, Green, William H

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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis von 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

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SCScore: Synthetic Complexity Learned from a Reaction Corpus von Coley, Connor W, Rogers, Luke, Green, William H, Jensen, Klavs F

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RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application von Coley, Connor W, Green, William H, Jensen, Klavs F

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Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol von Shetty, Manish, Murugappan, Karthick, Prasomsri, Teerawit, Green, William H., Román-Leshkov, Yuriy

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A robotic platform for flow synthesis of organic compounds informed by AI planning von 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

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Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning von Biswas, Sayandeep, Chung, Yunsie, Ramirez, Josephine, Wu, Haoyang, Green, William H.

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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation von 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

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Computer-Assisted Retrosynthesis Based on Molecular Similarity von Coley, Connor W, Rogers, Luke, Green, William H, Jensen, Klavs F

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

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Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions von Blaylock, D. Wayne, Ogura, Teppei, Green, William H, Beran, Gregory J. O

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Using Machine Learning To Predict Suitable Conditions for Organic Reactions von Gao, Hanyu, Struble, Thomas J, Coley, Connor W, Wang, Yuran, Green, William H, Jensen, Klavs F

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Experimental and modeling study of the mutual oxidation of N-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor von Zhao, Hao, Dana, Alon G., Zhang, Zunhua, Green, William H., Ju, Yiguang

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High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions von Spiekermann, Kevin, Pattanaik, Lagnajit, Green, William H.

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Kinetic analysis and reaction mechanism for anisole conversion over zirconia-supported molybdenum oxide von Shetty, Manish, Anderson, Eric M., Green, William H., Román-Leshkov, Yuriy

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