Connor W. Coley - Publications

Affiliations: 
2020- Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 

56 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Raghavan P, Haas BC, Ruos ME, Schleinitz J, Doyle AG, Reisman SE, Sigman MS, Coley CW. Dataset Design for Building Models of Chemical Reactivity. Acs Central Science. 9: 2196-2204. PMID 38161380 DOI: 10.1021/acscentsci.3c01163  0.34
2023 Casetti N, Alfonso-Ramos JE, Coley CW, Stuyver T. Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery. Chemistry (Weinheim An Der Bergstrasse, Germany). 29: e202301957. PMID 37526059 DOI: 10.1002/chem.202301957  0.325
2023 Mercado R, Kearnes SM, Coley CW. Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data. Journal of Chemical Information and Modeling. PMID 37405398 DOI: 10.1021/acs.jcim.3c00607  0.816
2023 Qian Y, Guo J, Tu Z, Coley CW, Barzilay R. RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing. Journal of Chemical Information and Modeling. 63: 4030-4041. PMID 37368970 DOI: 10.1021/acs.jcim.3c00439  0.395
2023 Stuyver T, Coley CW. Machine Learning-Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential. Chemistry (Weinheim An Der Bergstrasse, Germany). e202300387. PMID 36787246 DOI: 10.1002/chem.202300387  0.779
2023 Stuyver T, Jorner K, Coley CW. Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions. Scientific Data. 10: 66. PMID 36725850 DOI: 10.1038/s41597-023-01977-8  0.779
2022 Tu Z, Stuyver T, Coley CW. Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery. Chemical Science. 14: 226-244. PMID 36743887 DOI: 10.1039/d2sc05089g  0.78
2022 Levin I, Liu M, Voigt CA, Coley CW. Merging enzymatic and synthetic chemistry with computational synthesis planning. Nature Communications. 13: 7747. PMID 36517480 DOI: 10.1038/s41467-022-35422-y  0.605
2022 Tu Z, Coley CW. Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction Prediction. Journal of Chemical Information and Modeling. 62: 3503-3513. PMID 35881916 DOI: 10.1021/acs.jcim.2c00321  0.357
2022 Sankaranarayanan K, Heid E, Coley CW, Verma D, Green WH, Jensen KF. Similarity based enzymatic retrosynthesis. Chemical Science. 13: 6039-6053. PMID 35685792 DOI: 10.1039/d2sc01588a  0.801
2022 Lin MH, Tu Z, Coley CW. Improving the performance of models for one-step retrosynthesis through re-ranking. Journal of Cheminformatics. 14: 15. PMID 35292121 DOI: 10.1186/s13321-022-00594-8  0.404
2022 Stuyver T, Coley CW. Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability. The Journal of Chemical Physics. 156: 084104. PMID 35232175 DOI: 10.1063/5.0079574  0.722
2021 Kearnes SM, Maser MR, Wleklinski M, Kast A, Doyle AG, Dreher SD, Hawkins JM, Jensen KF, Coley CW. The Open Reaction Database. Journal of the American Chemical Society. 143: 18820-18826. PMID 34727496 DOI: 10.1021/jacs.1c09820  0.596
2021 Heid E, Goldman S, Sankaranarayanan K, Coley CW, Flamm C, Green WH. EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. PMID 34587449 DOI: 10.1021/acs.jcim.1c00921  0.776
2021 Guo J, Ibanez-Lopez AS, Gao H, Quach V, Coley CW, Jensen KF, Barzilay R. Correction to Automated Chemical Reaction Extraction from Scientific Literature. Journal of Chemical Information and Modeling. PMID 34297557 DOI: 10.1021/acs.jcim.1c00834  0.508
2021 Guo J, Ibanez-Lopez AS, Gao H, Quach V, Coley CW, Jensen KF, Barzilay R. Automated Chemical Reaction Extraction from Scientific Literature. Journal of Chemical Information and Modeling. PMID 34115937 DOI: 10.1021/acs.jcim.1c00284  0.593
2020 Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208. PMID 34163985 DOI: 10.1039/d0sc04823b  0.758
2020 Mo Y, Guan Y, Verma P, Guo J, Fortunato ME, Lu Z, Coley CW, Jensen KF. Evaluating and clustering retrosynthesis pathways with learned strategy. Chemical Science. 12: 1469-1478. PMID 34163910 DOI: 10.1039/d0sc05078d  0.767
2020 Wang X, Qian Y, Gao H, Coley CW, Mo Y, Barzilay R, Jensen KF. Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning. Chemical Science. 11: 10959-10972. PMID 34094345 DOI: 10.1039/d0sc04184j  0.805
2020 Gao H, Pauphilet J, Struble TJ, Coley CW, Jensen KF. Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries. Journal of Chemical Information and Modeling. PMID 33331158 DOI: 10.1021/acs.jcim.0c01032  0.556
2020 Hirschfeld L, Swanson K, Yang K, Barzilay R, Coley CW. Uncertainty Quantification using Neural Networks for Molecular Property Prediction. Journal of Chemical Information and Modeling. PMID 32702986 DOI: 10.1021/Acs.Jcim.0C00502  0.375
2020 Fortunato M, Coley CW, Barnes BC, Jensen KF. Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning. Journal of Chemical Information and Modeling. PMID 32568548 DOI: 10.1021/Acs.Jcim.0C00403  0.671
2020 Gao W, Coley CW. The Synthesizability of Molecules Proposed by Generative Models. Journal of Chemical Information and Modeling. PMID 32250616 DOI: 10.1021/Acs.Jcim.0C00174  0.414
2020 Struble TJ, Alvarez JC, Brown S, Chytil M, Cisar J, DesJarlais R, Engkvist O, Frank SA, Greve DR, Griffin DJ, Hou X, Johannes JW, Kreatsoulas C, Lahue B, Mathea M, ... ... Coley CW, et al. Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. PMID 32243158 DOI: 10.1021/Acs.Jmedchem.9B02120  0.675
2020 Plehiers PP, Coley CW, Gao H, Vermeire FH, Dobbelaere MR, Stevens CV, Van Geem KM, Green WH. Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Components Frontiers in Chemical Engineering. 2. DOI: 10.3389/fceng.2020.00005  0.302
2020 Wang X, Qian Y, Gao H, Coley CW, Mo Y, Barzilay R, Jensen KF. Towards Efficient Discovery of Green Synthesis Pathways with Monte Carlo Tree Search and Reinforcement Learning Chemical Science. DOI: 10.1039/D0Sc04184J  0.777
2020 Struble TJ, Coley CW, Jensen KF. Multitask prediction of site selectivity in aromatic C–H functionalization reactions Reaction Chemistry & Engineering. 5: 896-902. DOI: 10.1039/D0Re00071J  0.586
2020 Gao H, Coley CW, Struble TJ, Li L, Qian Y, Green WH, Jensen KF. 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. DOI: 10.1039/C9Re00348G  0.595
2020 Pattanaik L, Coley CW. Molecular Representation: Going Long on Fingerprints Chem. 6: 1204-1207. DOI: 10.1016/J.Chempr.2020.05.002  0.364
2019 Yang K, Swanson K, Jin W, Coley C, Eiden P, Gao H, Guzman-Perez A, Hopper T, Kelley B, Mathea M, Palmer A, Settels V, Jaakkola T, Jensen K, Barzilay R. Correction to Analyzing Learned Molecular Representations for Property Prediction. Journal of Chemical Information and Modeling. PMID 31814400 DOI: 10.1021/Acs.Jcim.9B01076  0.51
2019 Lin TS, Coley CW, Mochigase H, Beech HK, Wang W, Wang Z, Woods E, Craig SL, Johnson JA, Kalow JA, Jensen KF, Olsen BD. BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules. Acs Central Science. 5: 1523-1531. PMID 31572779 DOI: 10.1021/Acscentsci.9B00476  0.468
2019 Jensen KF, Coley CW, Eyke NS. Autonomous discovery in the chemical sciences part I: Progress. Angewandte Chemie (International Ed. in English). PMID 31553511 DOI: 10.1002/Anie.201909987  0.764
2019 Coley CW, Eyke NS, Jensen KF. Autonomous discovery in the chemical sciences part II: Outlook. Angewandte Chemie (International Ed. in English). PMID 31553509 DOI: 10.1002/Anie.201909989  0.753
2019 Coley CW, Thomas DA, Lummiss JAM, Jaworski JN, Breen CP, Schultz V, Hart T, Fishman JS, Rogers L, Gao H, Hicklin RW, Plehiers PP, Byington J, Piotti JS, Green WH, et al. A robotic platform for flow synthesis of organic compounds informed by AI planning. Science (New York, N.Y.). 365. PMID 31395756 DOI: 10.1126/Science.Aax1566  0.656
2019 Yang K, Swanson K, Jin W, Coley CW, Eiden P, Gao H, Guzman-Perez A, Hopper T, Kelley B, Mathea M, Palmer A, Settels V, Jaakkola TS, Jensen KF, Barzilay R. Analyzing Learned Molecular Representations for Property Prediction. Journal of Chemical Information and Modeling. PMID 31361484 DOI: 10.1021/Acs.Jcim.9B00237  0.544
2019 Schreck JS, Coley CW, Bishop KJM. Learning Retrosynthetic Planning through Simulated Experience. Acs Central Science. 5: 970-981. PMID 31263756 DOI: 10.1021/Acscentsci.9B00055  0.432
2019 Coley CW, Green WH, Jensen KF. RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. PMID 31190540 DOI: 10.1021/Acs.Jcim.9B00286  0.638
2019 Coley CW, Jin W, Rogers L, Jamison TF, Jaakkola TS, Green WH, Barzilay R, Jensen KF. A graph-convolutional neural network model for the prediction of chemical reactivity. Chemical Science. 10: 370-377. PMID 30746086 DOI: 10.1039/C8Sc04228D  0.701
2018 Gao H, Struble TJ, Coley CW, Wang Y, Green WH, Jensen KF. Using Machine Learning To Predict Suitable Conditions for Organic Reactions. Acs Central Science. 4: 1465-1476. PMID 30555898 DOI: 10.1021/Acscentsci.8B00357  0.7
2018 Zhu C, Raghuvanshi K, Coley CW, Mason D, Rodgers J, Janka ME, Abolhasani M. Flow chemistry-enabled studies of rhodium-catalyzed hydroformylation reactions. Chemical Communications (Cambridge, England). PMID 29989636 DOI: 10.1039/C8Cc04650F  0.723
2018 Epps RW, Felton KC, Coley CW, Abolhasani M. A Modular Microfluidic Technology for Systematic Studies of Colloidal Semiconductor Nanocrystals. Journal of Visualized Experiments : Jove. PMID 29806845 DOI: 10.3791/57666  0.685
2018 Coley CW, Green WH, Jensen KF. Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research. PMID 29715002 DOI: 10.1021/Acs.Accounts.8B00087  0.742
2018 Lazzari S, Theiler PM, Shen Y, Coley CW, Stemmer A, Jensen KF. Ligand-mediated nanocrystal growth. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 29429346 DOI: 10.1021/Acs.Langmuir.8B00076  0.525
2018 Coley CW, Rogers L, Green WH, Jensen KF. SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling. PMID 29309147 DOI: 10.1021/Acs.Jcim.7B00622  0.703
2018 Baumgartner LM, Coley CW, Reizman BJ, Gao KW, Jensen KF. Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform Reaction Chemistry & Engineering. 3: 301-311. DOI: 10.1039/C8Re00032H  0.484
2018 Hsieh H, Coley CW, Baumgartner LM, Jensen KF, Robinson RI. Photoredox Iridium–Nickel Dual-Catalyzed Decarboxylative Arylation Cross-Coupling: From Batch to Continuous Flow via Self-Optimizing Segmented Flow Reactor Organic Process Research & Development. 22: 542-550. DOI: 10.1021/Acs.Oprd.8B00018  0.537
2017 Coley CW, Rogers L, Green WH, Jensen KF. Computer-Assisted Retrosynthesis Based on Molecular Similarity. Acs Central Science. 3: 1237-1245. PMID 29296663 DOI: 10.1021/Acscentsci.7B00355  0.699
2017 Shen Y, Abolhasani M, Chen Y, Xie L, Yang L, Coley C, Bawendi M, Jensen KF. In-situ microfluidic studies of bi-phasic nanocrystal ligand exchange reaction using oscillatory flow reactor. Angewandte Chemie (International Ed. in English). PMID 29073335 DOI: 10.1002/Anie.201710899  0.747
2017 Epps RW, Felton KC, Coley CW, Abolhasani M. Automated microfluidic platform for systematic studies of colloidal perovskite nanocrystals: towards continuous nano-manufacturing. Lab On a Chip. 17: 4040-4047. PMID 29063081 DOI: 10.1039/C7Lc00884H  0.682
2017 Coley CW, Barzilay R, Green WH, Jaakkola TS, Jensen KF. Convolutional embedding of attributed molecular graphs for physical property prediction. Journal of Chemical Information and Modeling. PMID 28696688 DOI: 10.1021/Acs.Jcim.6B00601  0.625
2017 Coley CW, Abolhasani M, Lin H, Jensen KF. Material-Efficient Microfluidic Platform for Exploratory Studies of Visible-Light Photoredox Catalysis. Angewandte Chemie (International Ed. in English). PMID 28651035 DOI: 10.1002/Anie.201705148  0.719
2017 Hwang YJ, Coley CW, Abolhasani M, Marzinzik AL, Koch G, Spanka C, Lehmann H, Jensen KF. A segmented flow platform for on-demand medicinal chemistry and compound synthesis in oscillating droplets. Chemical Communications (Cambridge, England). PMID 28585652 DOI: 10.1039/C7Cc03584E  0.779
2017 Coley CW, Barzilay R, Jaakkola TS, Green WH, Jensen KF. Prediction of Organic Reaction Outcomes Using Machine Learning. Acs Central Science. 3: 434-443. PMID 28573205 DOI: 10.1021/Acscentsci.7B00064  0.713
2017 Shen Y, Abolhasani M, Chen Y, Xie L, Yang L, Coley CW, Bawendi MG, Jensen KF. In-Situ Microfluidic Study of Biphasic Nanocrystal Ligand-Exchange Reactions Using an Oscillatory Flow Reactor Angewandte Chemie. 129: 16551-16555. DOI: 10.1002/ange.201710899  0.701
2015 Abolhasani M, Coley CW, Jensen KF. Multiphase Oscillatory Flow Strategy for in Situ Measurement and Screening of Partition Coefficients. Analytical Chemistry. 87: 11130-6. PMID 26436292 DOI: 10.1021/Acs.Analchem.5B03311  0.698
2015 Abolhasani M, Coley CW, Xie L, Chen O, Bawendi MG, Jensen KF. Oscillatory Microprocessor for Growth and in Situ Characterization of Semiconductor Nanocrystals Chemistry of Materials. 27: 6131-6138. DOI: 10.1021/Acs.Chemmater.5B02821  0.688
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