Artificial Intelligence in Chemistry

Willeke Bakker Mijnlieff1; Kate Bromfield2; Volker Deringer3

1 Elsevier-Reaxys, Amsterdam, The Netherlands.

2 Hazard Evaluation Ltd., Auckland, New Zealand.

3 University of Oxford, Oxford, United Kingdom.

Our CEO Kate Bromfield is joining a panel discussion at EUChems for as part of the early career programme. She is joined by Willeke Bakker Mijnlieff and Volker Deringer to talk about AI in chemistry and how early career scientists might utilize this in their careers. The abstract for the session is below:

Artificial intelligence (AI) has undergone substantial growth in recent years, leading to its widespread integration into everyday applications. This surge has similarly been observed in scientific disciplines, notably in chemistry, where AI-based methods are gaining significant attention. AI is employed to predict molecular properties and behaviours, expedite and enhance advancements in computational chemistry, and assist chemists in retrosynthesis predictions, leveraging large datasets to reduce human error and intuition-based biases.

This session aims to examine a selection of AI use cases within the field of chemistry and to explore future developments in this rapidly evolving area. We will discuss how AI is reshaping chemical research and consider potential directions and next steps in this quickly developing field.