Abstract
AbstractDiscovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes. The current wave of machine intelligence is revolutionizing all data‐rich disciplines. Machine intelligence has emerged as a potential game‐changer for chemical reaction space exploration and the synthesis of novel molecules and materials. Herein, we will address the recent development of data‐driven technologies for chemical reaction tasks, including forward reaction prediction, retrosynthesis, reaction optimization, catalysts design, inference of experimental procedures, and reaction classification. Accurate predictions of chemical reactivity are changing the R&D processes and, at the same time, promoting an accelerated discovery scheme both in academia and across chemical and pharmaceutical industries. This work will help to clarify the key contributions in the fields and the open challenges that remain to be addressed.This article is categorized under: Data Science > Artificial Intelligence/Machine Learning Data Science > Computer Algorithms and Programming Data Science > Chemoinformatics
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.