50 citations · 84 across the 3 of their papers we have counts for
3 papers
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
Keir Adams, Lagnajit Pattanaik, Connor W. Coley
Molecular chirality, a form of stereochemistry most often describing relative spatial arrangements of bonded neighbors around tetrahedral carbon centers, influences the set of 3D c…
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley +4
Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several d…
Message Passing Networks for Molecules with Tetrahedral Chirality
Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley +3
Molecules with identical graph connectivity can exhibit different physical and biological properties if they exhibit stereochemistry-a spatial structural characteristic. However, m…