AI-assisted chemistry research: a comprehensive analysis of evolutionary paths and hotspots through knowledge graphs

Abstract

Artificial intelligence (AI) offers transformative potential for chemical research through its ability to optimize reactions and processes, enhance energy efficiency, and reduce waste. AI-assisted chemical research (AI + chem) has become a global hotspot. To better understand the current research status of “AI + chem”, this study conducted a scientific bibliometric investigation using CiteSpace. The web of science core collection was utilized to retrieve original articles related to “AI + chem” published from 2000 to 2024. The obtained data allowed for the visualization of the knowledge background, current research status, and latest knowledge structure of “AI + chem”. The “AI + chem” has entered a stage of explosive growth, and the number of papers will maintain long-term high-speed growth. This article systematically analyzes the latest progress in “AI + chem” and objectively predicts future trends, including molecular design, reaction prediction, materials design, drug design, and quantum chemistry. The outcomes of this study will provide readers with a comprehensive understanding of the overall landscape of “AI + chem”.