A new study introduces a language-agent framework that translates plain English into quantum chemistry computations, signaling a shift toward more accessible and automated scientific workflows.

Researchers have built an AI system called El Agente Q that integrates large language models (LLMs) with quantum chemistry software to autonomously plan, execute, and explain computational chemistry tasks. The system is capable of understanding general scientific queries, breaking them into step-by-step procedures, selecting the right tools, and solving quantum mechanical problems with minimal human intervention.

A new AI agent uses large language models to autonomously interpret natural language prompts and carry out quantum chemistry computations.