El Agente: An Autonomous Agent for Quantum Chemistry

Understand

Computational chemistry tools are widely used to study the behaviour of chemical phenomena.

• Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts.
• In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts.
• The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission.