这个问题其实本来没有回答的必要,在google上面用“machine learning”和“computational chemistry”做关键词...
Statistical tools based on machine learning are becoming integrated into chemistry research workflows. We discuss the elements necessary to train reliable, repeatable and reproducible models, and recommend a set of guidelines for machine learning reports. ...
In this collection we highlight a selection of recent computational studies published in Nature Communications, featuring advances in computational chemistry methods and progress towards machine learning approaches.
Best practices in machine learning for chemistryStatistical tools based on machine learning are becoming integrated into chemistry research workflows. We discuss the elements necessary to train reliable, repeatable and reproducible models, and recommend a set of guidelines for machine learning reports....
chemistry, biology, and social sciences, people usually seek elegantly simple equations (e.g., the Schrödinger equation) to uncover the underlying laws behind various phenomena. In the field of machine learning, can we reveal simple laws instead of designing more complex models for data ...
Machine learning algorithms have been employed to speed up the discovery, synthesis, and optimization of materials and chemicals. In this special issue, iScience and Trends in Chemistry bring together a collection of review and research articles in this interdisciplinary field, guest edited by Dr. Ra...
We aimed to provide possibilities for better understanding on aquatic chemistry from a distinctive aspect, appealing to scientists and engineers to develop advanced solutions for water pollution. 展开 关键词: Aquatic chemistry research Computational chemistry Artificial intelligence Machine learning ...
Artificial intelligence and machine learning are changing chemistry. Today, the chemical literature contains such a huge volume of information that it is impossible for chemists to know everything that’s been done before. However, AI and ML tools can harness all of that...
通讯单位:Department of Computer Science and Information Technology, La Trobe University,Artificial Intelligence Research Institute, China University of Mining and Technology DOI:10.1016/j.ins.2022.06.028 摘要:随机配置网络(SCNs)是一类随机学习者模型,它确保了普遍的近似特性,即随机权重和偏置从统一分布中抽取,...
Machine learning has transformed many fields and has recently found applications in chemistry and materials science. The small datasets commonly found in chemistry sparked the development of sophisticated machine learning approaches that incorporate chem