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 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 chemical knowledge for each application and, therefore, requir...
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....
Machine learning tools for Chemistry. Contribute to CheML/CheML development by creating an account on GitHub.
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 ...
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...
In the future, all materials scientists and chemical manufacturing companies will have access to machine learning tools to enhance their R&D. Seamlessly integrating these underlying operations will not happen quickly, but overlooking the developments in materials informatics will lead to a loss of any ...
Machine learning and deep learning algorithms have been implemented in several drug discovery processes such as peptide synthesis, structure-based virtual screening, ligand-based virtual screening, toxicity prediction, drug monitoring and release, pharmacophore modeling, quantitative structure–activity ...
Publisher finelybook 出版社:Royal Society of Chemistry (21 July 2020) Language 语言: English Book Description By finelybook Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago,the method was mainly of interest to those in computer...
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. ...