通用反应的机器学习:用先进的计算机来表示化学反应

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90060-L

Philippe Jauffret ∗, Christian Tonnelier, Thierry Hanser, Gérard Kaufmann, Robert Wolff

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引用次数: 9

摘要

本文讨论了有机反应的计算机表示应满足的要求，以便适应一般反应的机器学习。对现有的形式化进行了分类和分析，分析了它们的特点和用途。介绍并描述了一种新的表法:RECOUR (representation COmpacte et unifisame des r =反应的紧凑和统一表法)。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Machine learning of generic reactions: 2. toward an advanced computer representation of chemical reactions

This paper discusses the requirements a computer representation of organic reactions should satisfy in order to be adapted to the machine learning of generic reactions. Existing formalisms are classified and analyzed in relation with their characteristics and their use. A new representation is introduced and described: RECOUR (REpresentation COmpacte et Unifiée des Réactions = Compact and Unified Representation of Reactions).

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