Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules

Progress in chemistry has been driven by the streamlining of inverse problem-solving methods. In the history of chemistry, several revolutionary technologies have led to leaps forward: the establishment of atomistic theory in the 19th century, structural analysis by spectroscopy in the 20th century, and the development of simulation by theoretical chemistry. Currently, chemistry is about to make a significant leap forward by integrating generative artificial intelligence (AI). In 2016, deep learning techniques were introduced in this domain, leading to explosive development. This paper reviews the development path, including traditional models such as variational autoencoders and more up-to-date models such as large language models and diffusion models. We also discuss how AI can have a real impact on chemistry, including the possibilities and problems associated with synthesizing AI-generated molecules.