If you do not have journal access for any of the papers below, send me an email and I will gladly provide a copy of the manuscript.

2019 Coley, C. W.*, Thomas III, D. A.*, Lummiss, J. A. M.*, Jaworski, J. N., Breen, C. P., Schultz, V., Hart, T., Fishman, J. S., Rogers, L., Gao, H., Hicklin, R. W., Plehiers, P. P., Byington, J., Piotti, J. S., Green, W. H., Hart, A. J., Jamison, T. F., Jensen, K. F. “A robotic platform for flow synthesis of organic compounds informed by AI planning” Science 365(6453), eaax1566 (2019). [MIT press] [C&EN press] [Chemistry World press]
Yang, K.*, Swanson, K.*, Jin, W., Coley, C. W., Eiden, P., Gao, H., Guzman-Perez, A., Hopper, Tm., Kelley, B., Mathea, M., Palmer, A., Settels, V., Jaakkola, T., Jensen, K. F., Barzilay, R. “Analyzing learned molecular representations for property prediction” J. Chem. Inf. Model. (2019). [preprint]
Coley, C. W., Green, W. H., Jensen, K. F. “RDChiral: an RDKit wrapper for handling stereochemistry in retrosynthetic template extraction and application” J. Chem. Inf. Model. 59(6), 2529-2537 (2019). [preprint]
Schreck, J. S., Coley, C. W., Bishop, K. J. M. “Learning retrosynthetic planning through simulated experience.” ACS Cent. Sci. 5(6), 970-981 (2019). [preprint]
Coley, C. W., Jin, W., Rogers, L., Jamison, T. F., Jaakkola, T. S., Green, W. H., Barzilay, R., Jensen, K. F. “A graph-convolutional neural network model for the prediction of chemical reactivity” Chem. Sci. 10 (2), 370-377 (2019). [code] [preprint]
2018 Gao, H., Struble, T. J., Coley, C. W., Wang, Y., Green, W. H., Jensen, K. F. “Using machine learning to predict suitable conditions for organic reactions.” ACS Cent. Sci. 4(11), 1465-1476 (2018). [code]
Zhu, C., Raghuvanshi, K., Coley, C. W., Mason, D., Rodgers, J., Janka, M. E., Abolhasani, M. “Flow chemistry-enabled studies of rhodium-catalyzed hydroformylation reactions.” Chem. Comm. 54(62), 8567-8570 (2018).
Coley, C. W., Green, W. H., Jensen, K. F. “Machine learning in computer-aided organic synthesis.” Acc. Chem. Res. 51(5), 1281-1289 (2018). [related press]
Baumgartner, L.*, Coley, C. W.*, Reizman, B., Gao, K., Jensen, K. F. “Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform.” React. Chem. Eng. 3(3), 301-311 (2018).
Hsieh, H.-W., Coley, C. W., Baumgartner, L., Jensen, K. F., Robison, R. “Photoredox iridium-nickel dual catalyzed decarboxylative arylation cross-coupling: from batch to continuous flow via self-optimizing segmented flow reactor.” Org. Process Res. Dev. 22(4), 542-550 (2018).
Epps, R. W., Felton, K.C., Coley, C. W., and Abolhasani, M. “A modular microfluidic technology for systematic studies of colloidal semiconductor nanocrystals.” J. Vis. Exp. (135), e57666 (2018).
Lazzari, S., Theiler, P. M., Shen, Y., Coley, C. W., Stemmer, A., Jensen, K. F. “Ligand-mediated nanocrystal growth.” Langmuir 34(10), 3307-3315 (2018).
Coley, C. W., Rogers, L., Green, W. H., Jensen, K. F. “SCScore: Synthetic complexity learned from a reaction corpus.” J. Chem. Inf. Model. 58(2), 252-261 (2018). [code]
2017 Coley, C. W., Rogers, L., Green, W. H., Jensen, K. F. “Computer-assisted retrosynthesis based on molecular similarity.” ACS Cent. Sci. 3(12), 1237-1245 (2017). [code] [rdchiral code]
Shen, Y., Abolhasani, M., Chen, Y., Xie, L., Yang, L., Coley, C. W., Bawendi, M., and Jensen, K. F.. “In-situ microfluidic studies of bi-phasic nanocrystal ligand exchange reaction using oscillatory flow reactor.” Angew. Chem. Int. Ed. 56(51), 16333-16337 (2017).
Epps, R.W., Felton, K.C., Coley, C. W., and Abolhasani, M. “Automated microfluidic platform for systematic studies of colloidal perovskite nanocrystals: towards continuous nano-manufacturing.” Lab Chip 17(23), 4040-4047 (2017). [related press 1, 2, 3, 4, 5]
Jin, W., Coley, C. W., Barzilay, R., & Jaakkola, T. “Predicting organic reaction outcomes with weisfeiler-lehman network.” Neural Information Processing Systems (2017) [code]
Coley, C. W., Barzilay, R., Green, W. H., Jaakkola, T. S., & Jensen, K. F. “Convolutional embedding of attributed molecular graphs for physical property prediction.” J. Chem. Inf. Model. 57(8), 1757-1772 (2017) [code]
Coley, C. W., Abolhasani, M., Lin, H. & Jensen, K. F. “Material-efficient microfluidic platform for exploratory studies of visible-light photoredox catalysis.” Angew. Chem. 129(33), 9979–82 (2017).
Coley, C. W., Barzilay, R., Jaakkola, T. S., Green, W. H. & Jensen, K. F. “Prediction of organic reaction outcomes using machine learning.” ACS Cent. Sci. 3(5), 434–443 (2017). [code] [related press 1, 2]
Hwang, Y.-J*; Coley, C. W.*, Abolhasani, M., Marzinzik, A.L., Koch, G., Spanka, C., Lehmann, H., Jensen, K.F. “A segmented flow platform for on-demand medicinal chemistry and compound synthesis in oscillating droplets.” Chem. Comm. 53(49), 6649–6652 (2017).
2015 Abolhasani, M., Coley, C. W. & Jensen, K. F. “Multiphase oscillatory flow strategy for in situ measurement and screening of partition coefficients.” Anal. Chem. 87(21), 11130–11136 (2015).
Abolhasani, M.; Coley, C. W.; Xie, L.; Chen, O.; Bawendi, M. G.; Jensen, K. F., “Oscillatory microprocessor for growth and in situ characterization of semiconductor nanocrystals.” Chem. Mater. 27(17), 6131–6138 (2015). [selected for special issue ACS Materials Genomics]