Lagnajit Pattanaik

Generating transition states of isomerization reactions with deep learning.

Lagnajit Pattanaik, John B Ingraham, Colin A Grambow, 2020, Physical chemistry chemical physics : PCCP.

Message Passing Networks for Molecules with Tetrahedral Chirality pdf

William H. Green, Klavs F. Jensen, Connor W. Coley, 2020, ArXiv.

Deep Learning of Activation Energies

Lagnajit Pattanaik, Colin A Grambow, William H Green, 2020, The journal of physical chemistry letters.

Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations pdf

Connor W. Coley, Lagnajit Pattanaik, Keir Adams, 2021, ICLR.

GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles pdf

Regina Barzilay, Tommi S. Jaakkola, William H. Green, 2021, NeurIPS.