Message Passing Networks for Molecules with Tetrahedral Chirality. - Lagnajit Pattanaik; Octavian-Eugen Ganea; Ian Coley; Klavs F. Jensen; William H. Green Jr.; Connor W. Coley (CoRR, 2020)

GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. - Octavian Ganea; Lagnajit Pattanaik; Connor W. Coley; Regina Barzilay; Klavs F. Jensen; William H. Green Jr.; Tommi S. Jaakkola (NeurIPS, 2021)

Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations. - Keir Adams; Lagnajit Pattanaik; Connor W. Coley (ICLR, 2022)

EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction. - Hannes Stärk; Octavian Ganea; Lagnajit Pattanaik; Regina Barzilay; Tommi S. Jaakkola (ICML, 2022)

Comment on 'Physics-based representations for machine learning properties of chemical reactions'. - Kevin A. Spiekermann; Thijs Stuyver; Lagnajit Pattanaik; William H. Green Jr. (Mach. Learn. Sci. Technol., 2023)