Modelling Chemical Reasoning to Predict and Invent Reactions
نویسندگان
چکیده
منابع مشابه
Modelling Chemical Reasoning to Predict and Invent Reactions.
The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represe...
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ژورنال
عنوان ژورنال: Chemistry - A European Journal
سال: 2017
ISSN: 0947-6539
DOI: 10.1002/chem.201604556