ReactionSeek: LLM-powered literature data mining and knowledge discovery in organic synthesis.

Abstract

The application of artificial intelligence (AI) to chemical discovery is critically hindered by the inaccessibility of data locked within unstructured scientific literature. Existing data acquisition methods are often manual, limited in scope, or require extensive custom software development, impeding progress in leveraging AI for chemical discovery. Here, we introduce ReactionSeek, a framework that synergistically combines large language models (LLMs) with established cheminformatics tools to automate multi-modal data mining from organic synthesis literature. Through sophisticated prompt engineering with minimal custom code, ReactionSeek extracts and standardizes complex textual, graphical, and semantic chemical information. We validate this framework on the century-spanning Organic Syntheses collection, achieving over 95% precision and recall for key reaction parameters. This enables three applications: the generation of a large, AI-ready dataset; an interactive Synthetic Chatbot (SynChat) for natural language querying of chemical data; and an autonomous analysis that revealed decades-long trends in catalysis. ReactionSeek thus provides a general solution to the data curation bottleneck, representing a step forward in for AI-driven archive mining and knowledge discovery across the chemical sciences.