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Found 5 papers, 2 papers with code
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles
Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery.
Message Passing Networks for Molecules with Tetrahedral Chirality
Molecules with identical graph connectivity can exhibit different physical and biological properties if they exhibit stereochemistry-a spatial structural characteristic.
Autonomous discovery in the chemical sciences part II: Outlook
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences.
Autonomous discovery in the chemical sciences part I: Progress
This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences.
A graph-convolutional neural network model for the prediction of chemical reactivity
We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).
