Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry

Abstract

From accelerating simulations and exploring chemical space, to experimental planning and integrating automation within experimental labs, artificial intelligence (AI) is changing the landscape of chemistry. We are seeing a significant increase in the number of publications leveraging these powerful data-driven insights and models to accelerate all aspects of chemical research. For example, how we represent molecules and materials to computer algorithms for predictive and generative models, as well as the physical mechanisms by which we perform experiments in the lab for automation. Here, we present ten diverse perspectives on the impact of AI coming from those with a range of backgrounds from experimental chemistry, computational chemistry, computer science, engineering and across different areas of chemistry, including drug discovery, catalysis, chemical automation, chemical physics, materials chemistry. The ten perspectives presented here cover a range of themes, including AI for computation, facilitating discovery, supporting experiments, and enabling technologies for transformation. We highlight and discuss imminent challenges and ways in which we are redefining problems to accelerate the impact of chemical research via AI.