Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task
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DOI: 10.1021/acs.jcim.2c00344
Abstract: This work introduces GraphormerMapper, a new algorithm for reaction atom-to-atom mapping (AAM) based on a transformer neural network adopted for the direct processing of molecular graphs as sets of atoms and bonds, as opposed to… read more here.
Keywords: neural network; network; reaction atom; atom mapping ... See more keywords