Top 20 Influential AI-Based Technologies in Chemistry

12 April 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The beginning and ripening of digital chemistry is analyzed focusing on the role of artificial intelligence (AI) in an expected leap in chemical sciences to bring this area to the next evolutionary level. The analytic description selects and highlights the top 20 AI-based technologies and 7 broader themes that are reshaping the field. It underscores the integration of digital tools such as machine learning, big data, digital twins, the Internet of Things (IoT), robotic platforms, smart control of chemical processes, virtual reality and blockchain, among many others, in enhancing research methods, educational approaches, and industrial practices in chemistry. The significance of this study lies in its focused overview of how these digital innovations foster a more efficient, sustainable, and innovative future in chemical sciences. This article not only illustrates the transformative impact of these technologies but also draws new pathways in chemistry, offering a broad appeal to researchers, educators, and industry professionals to embrace these advancements for addressing contemporary challenges in the field.


chemical science
artificial intelligence
digital technologies
research methodology
machine learning
chemical industry
digital twins
big data
the Internet of Things
robotic platforms
smart control
virtual reality
Automated Laboratory
Augmented Reality
Natural Language Processing
Deep Learning
Drug Discovery


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