检索结果-南通市图书馆

Machine Learning prediction of Structure-performance Relationship in Organic Synthesis

Chinese Journal of Chemistry 2022年第17期40卷 2106-2117页

作者： Li-Cheng Yang Lu-Jing Zhu Shuo-Qing Zhang Xin Hong Center of Chemistry for Frontier Technologies Department of ChemistryState Key Laboratory of Clean Energy UtilizationZhejiang UniversityHangzhouZhejiang310027 China Beijing National Laboratory for Molecular Sciences Zhongguancun North First Street No.2Beijing100190 China Key Laboratory of Precise Synthesis of Functional Molecules of Zhejiang Province School of ScienceWestlake University18 Shilongshan RoadHangzhouZhejiang310024 China

Data-driven approach has emerged as a powerful strategy in the construction of structure-performance relationships in organic *** close the gap between mechanistic understanding and synthetic prediction,we have made efforts to implement mechanistic knowledge in machine learning modelling of organic transformation,as a way to achieve accurate predictions of reactivity,regio-and *** have constructed a comprehensive and balanced computational database for target radical transformations(arene C—H functionalization and HAT reaction),which laid the foundation for the reactivity and selectivity ***,we found that the combination of computational statistics and physical organic descriptors offers a practical solution to build machine learning structure-performance models for reactivity and *** allow machine learning modelling of stereoselectivity,a structured database of asymmetric hydrogenation of olefins was built,and we designed a chemical heuristics-based hierarchical learning approach to effectively use the big data in the early stage of catalysis *** studies reflect a tiny portion of the exciting developments of machine learning in organic *** synergy between mechanistic knowledge and machine learning will continue to generate a strong momentum to push the limit of reaction performance prediction in organic chemistry.

关键词： reaction performance prediction Synthesis design Structure-activity relationships Synthetic database Radical reactions

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：