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.

Grambow CA, Pattanaik L, Green WH.  2020.  Deep Learning of Activation Energies. Journal of Physical Chemistry Letters. 11:2992-2997.

Pattanaik L, Ingraham JB, Grambow CA, Green WH.  2020.  Generating Transition States of Isomerization Reactions with Deep Learning. Physical Chemistry Chemical Physics. 22:23618-23626.

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

Grambow CA, Pattanaik L, Green WH.  2020.  Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7:137.