330 citations · 883 across the 7 of their papers we have counts for
3 papers · 1 filter
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…
Autonomous discovery in the chemical sciences part II: Outlook
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this second part, we reflect on a selection of exemplary…
Autonomous discovery in the chemical sciences part I: Progress
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences. In this first part, we describe a classification for discov…