Ganea O-E, Pattanaik L, Coley CW, Barzilay R, Jensen KF, Green WH, Jaakkola TS.  2021.  GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34

Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF.  2021.  Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.

Gao H, Coley CW, Struble TJ, Li L, Qian Y, Green WH, Jensen KF.  2020.  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.

Struble TJ, Alvarez JC, Brown SP, Chytil M, Cisar J, DesJarlais RL, Engkvist O, Frank SA, Greve DR, Griffin DJ et al..  2020.  Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. 63:8667–8682.

Eyke N, Green WH, Jensen KF.  2020.  Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening. Reaction Chemistry & Engineering. 5:1963-1972.

Pattanaik L, Ganea O-E, Coley I, Jensen KF, Green WH, Coley CW.  2020.  Message Passing Networks for Molecules with Tetrahedral Chirality.

Coley CW, Jin W, Rogers L, Jamison TF, Jaakkola TS, Green WH, Barzilay R, Jensen KF.  2019.  A graph-convolutional neural network model for the prediction of chemical reactivity. Chem. Sci.. 10:370-377.

Coley CW, Green WH, Jensen KF.  2019.  RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. 59:2529-2537.

Coley CW, Thomas, III DA, Lummiss JAM, Jaworski JN, Breen CP, Schultz V, Hart T, Fishman JS, Rogers L, Gao H et al..  2019.  A robotic platform for flow synthesis of organic compounds informed by AI planning. Science. 365(6453):eaax1566.

Coley CW, Green WH, Jensen KF.  2018.  Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research.

Coley CW, Rogers L, Green WH, Jensen KF.  2018.  SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling.

Coley CW, Rogers L, Green WH, Jensen KF.  2017.  Computer-Assisted Retrosynthesis Based on Molecular Similarity. ACS Central Science. 3:1237.

Coley CW, Barzilay R, Green WH, Jaakkola TS, Jensen KF.  2017.  Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. Journal of Chemical Information & Modeling. 57:1757-1772.

Coley CW, Barzilay R, Jaakkola TS, Green WH, Jensen KF.  2017.  Prediction of organic reaction outcomes using machine learning. ACS Central Science. 3:434-443.

Newman SG, Lee K, Cai J, Yang L, Green WH, Jensen KF.  2015.  Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor. Industrial & Engineering Chemistry Research. 54:4166.