Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptorsâ€
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DOI: 10.1039/d0sc04823b
Abstract: Accurate and rapid evaluation of whether substrates can undergo the desired the transformation is crucial and challenging for both human knowledge and computer predictions. Despite the potential of machine learning in predicting chemical reactivity such… read more here.
Keywords: machine learned; regio selectivity; reaction; learned reaction ... See more keywords