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STOUT V2.0:使用变压器模型将SMILES转换为IUPAC名称

Kohulan Rajan¹, Achim Zielesny², Christoph Steinbeck³

¹Institute for Inorganic and Analytical Chemistry, Friedrich Schiller University Jena, Lessingstr. 8, 07743, Jena, Germany.

Journal of cheminformatics

|December 28, 2024

概括

基于变压器的模型STOUT V2准确地将化学结构从SMILES记号转换为IUPAC名称. 这个工具简化了化学命名法,为化学家提供了一个强大的开源解决方案.

科学领域:

计算化学计算化学
化学信息学化学信息学
化学中的人工智能.

背景情况:

系统化学命名遵循国际纯应用化学联盟 (IUPAC) 的规则,这些规则复杂且难以一致应用.
从简化分子输入线输入系统 (SMILES) 字符串到IUPAC名称的准确翻译对于简化化学结构命名至关重要.

研究的目的:

介绍STOUT (SMILES-TO-IUPAC-name翻译器) V2,一种基于变压器的新型模型,用于将SMILES标记翻译为IUPAC名称.
证明神经网络在化学命名中的潜力,补充现有的决定性算法.

主要方法:

基于变压器的神经网络模型的开发 (STOUT V2).
在大约10亿个SMILES字符串及其相应的IUPAC名称的大数据集上训练模型.
利用OpenEye的Lexichem软件访问化学品命名功能.

主要成果:

在生成IUPAC名称方面,STOUT V2实现了非常高的准确性,即使是复杂的化学结构.
该模型有效地捕获化学结构中的复杂模式和关系,以准确命名.
为了提高可访问性,开发了一个Web应用程序,模型/源代码是开源的.

结论:

基于变压器的神经方法,如STOUT V2,显示出化学命名的巨大潜力.
STOUT V2提供了一种强大,准确和易于使用的工具,以帮助化学家系统化化学品命名.
STOUT V2的开源性质鼓励在计算化学领域进行进一步的研究和开发.

关键词:

化学名称的翻译化学名称的翻译深度学习是一种深度学习.微笑着与IUPAC名称相似这就是STOUT.变压器变压器变压器

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