Future-oriented precision creation: recent advances in the intelligent design and synthesis of fine chemicals

Abstract

Fine chemicals serve as the cornerstone of modern industry, and the level of their research and development is directly linked to a nation’s core competitiveness. However, traditional trial-and-error research and development paradigm faces severe challenges, including long development cycles, high costs, and low efficiency. In recent years, the rapid advancement of artificial intelligence has brought a disruptive transformation to the chemical research paradigm, enabling an end-to-end intelligent creation process that integrates molecular structure design with synthetic pathway planning, all driven by functional requirements. This article provides a systematic review of the latest research advances at the intersection of artificial intelligence and chemical engineering, focusing on three core aspects: intelligent structure-property relationship models, efficient molecular design methods, and intelligent synthetic pathway planning. It first explores how to construct high-precision property prediction models by integrating mechanistic knowledge with data. Second, it elaborates on novel inverse molecular design methods that shift the focus from screening to de novo design. Finally, it discusses how to bridge the gap from design to manufacturing through the intelligent planning of synthetic routes. This review aims to highlight the immense potential of artificial intelligence in driving the transformation of the fine chemicals industry toward greener, high-value-added, and more intelligent processes, and to provide an outlook on its future directions.

Graphical abstract

Keywords

fine chemicals / artificial intelligence / structure-property relationship / de novo design / intelligent synthetic route planning / AI for science paradigm

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