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

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.

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, 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.