Graphically Defined Model Reactions Are Extensible, Accurate, and Systematically Improvable.
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DOI: 10.1021/acs.jctc.5c00279
Abstract: Achieving fast and accurate reaction prediction is central to a suite of chemical applications. Nevertheless, classic approaches based on templates or simple models are typically fast but with limited scope or accuracy, while the emerging… read more here.
Keywords: reaction; model reactions; defined model; model ... See more keywords