Future of Organic Chemistry in the Age of Artificial Intelligence

Abstract

Organic chemistry is being reshaped by artificial intelligence (AI), which can be used to implement data-driven methods in the process of reaction prediction, retrosynthesis, molecular design, and process optimization. The patterns found by machine learning and deep learning models are used to accelerate chemical discovery, direct reaction conditions, and explore chemical space, based on large chemical datasets. Closed-loop experimentation can be provided by integrating with automation and self-driving laboratories, which enhances efficiency, reproducibility, and sustainability. Green chemistry is also aided by AI in reduction of waste and maximization of resources. In spite of these obstacles to information quality, meaning, and responsible application, AI is viewed as a complement to human knowledge and potentially transformative within the field of organic chemistry, which will become faster, more innovative, and greener in the next several decades.