For chemists, artificial intelligence (AI) has shown great promise in dramatically reducing the amount of repetitive bench work and time spent predicting bioactivities of new drugs, optimizing reaction conditions, and suggesting synthetic routes to complex target molecules. Even as AI is being applied in various fields of chemistry, the most relevant use cases may not be apparent for many who are focused on their respective research interests. Here, the CAS content collection, covering chemistry from thousands of journals, 64 patent authorities, and many other sources, is analyzed as a corpus of literature to reveal the current trends and future opportunities of AI in chemistry. We contextualize the current research landscape by classifying and quantifying AI-related chemistry publications from 2000 to 2020. AI applications in various research areas of chemistry, their conditions for successful applications, and the connections among different research areas are discussed together with emerging use cases and challenges. Our work may assist researchers working in AI-amenable chemistry to identify growth opportunities, potential collaborations, and emerging work in underdeveloped areas.

Artificial intelligence in chemistry-related discoveries: Current trends and future opportunities

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.