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.
Machine learning provides a set of new tools for the analysis, reduction and acceleration of combustion chemistry. The implementation of such tools is not new. However, with the emerging techniques of deep learning, renewed interest in implementing machine learning is fast growing. In this chapter,...
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
Machine learning has rapidly become a pivotal tool across the chemical and pharmaceutical sciences, revolutionizing our approach to research and discovery. This Collection aims to explore the wide-ranging applications of machine learning in chemistry, encompassing drug development, materials science, chemical...
FAIR Chemistry's library of machine learning methods for chemistry - GitHub - FAIR-Chem/fairchem: FAIR Chemistry's library of machine learning methods for chemistry
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...
Synopsis Recent surge in the application of machine learning (ML) methods in fundamental sciences has led to a perspective that these methods may become important tools in chemical science. This perspective provides an overview of the modern ML methods and their successful applications in chemistry ...
Machine learning tools for Chemistry. Contribute to CheML/CheML development by creating an account on GitHub.
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...
Over the last decade, we have witnessed the emergence of ever more machine learning applications in all aspects of the chemical sciences. Here, we highlight specific achievements of machine learning models in the field of computational chemistry by consi