330 citations · 883 across the 7 of their papers we have counts for
7 papers
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…
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…
Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang, Kyle Swanson, Wengong Jin +12
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising res…
Microfluidics for Chemical Synthesis: Flow Chemistry
Klavs F. Jensen
Klavs F. Jensen is Warren K. Lewis Professor in Chemical Engineering and Materials Science and Engineering at the Massachusetts Institute of Technology. Here he describes the use o…