Abstract:The growing capabilities of synthetic biology and organic chemistry demand tools to guide syntheses towards useful molecules. Here, we present MACAW (Molecular AutoenCoding Auto-Workaround), a tool that uses a novel approach to generate molecules predicted to meet a desired property specification (e.g. a binding affinity of 50 nM or an octane number of 90). MACAW describes molecules by embedding them into a smooth multidimensional numerical space, avoiding uninformative dimensions that previous methods often i… Show more
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