ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data,Wiley Interdisciplinary Reviews: Computational Molecular Science

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ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2020-01-30 , DOI: 10.1002/wcms.1458
Mojtaba Haghighatlari ₁ , Gaurav Vishwakarma ₁ , Doaa Altarawy _{2,

3} , Ramachandran Subramanian _{4,

5} , Bhargava U. Kota _{4,

5} , Aditya Sonpal ₁ , Srirangaraj Setlur _{4,

5,

6} , Johannes Hachmann _{1,

7,

8}

Affiliation

ChemML is an open machine learning (ML) and informatics program suite that is designed to support and advance the data‐driven research paradigm that is currently emerging in the chemical and materials domain. ChemML allows its users to perform various data science tasks and execute ML workflows that are adapted specifically for the chemical and materials context. Key features are automation, general‐purpose utility, versatility, and user‐friendliness in order to make the application of modern data science a viable and widely accessible proposition in the broader chemistry and materials community. ChemML is also designed to facilitate methodological innovation, and it is one of the cornerstones of the software ecosystem for data‐driven in silico research.

中文翻译：

ChemML：机器学习和信息学程序包，用于化学，材料数据的分析，挖掘和建模

ChemML是一个开放式机器学习（ML）和信息学程序套件，旨在支持和推进化学和材料领域当前正在兴起的数据驱动研究范式。ChemML允许其用户执行各种数据科学任务并执行特别适合于化学和材料环境的ML工作流。关键功能是自动化，通用用途，多功能性和用户友好性，以使现代数据科学的应用成为更广泛的化学和材料界可行且可广泛访问的主张。ChemML还旨在促进方法学创新，它是数据驱动的计算机模拟研究的软件生态系统的基石之一。

更新日期：2020-01-30

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