Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
نویسندگان
چکیده
منابع مشابه
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds. A deep neural network was trained on hundreds of thousands of existing chemical structures to construct three coupled functions: an ...
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ژورنال
عنوان ژورنال: ACS Central Science
سال: 2018
ISSN: 2374-7943,2374-7951
DOI: 10.1021/acscentsci.7b00572