El Agente: An Autonomous Agent for Quantum Chemistry

• URL: http://arxiv.org/abs/2505.02484v1
• Date: Mon, 05 May 2025 09:07:22 GMT
• Title: El Agente: An Autonomous Agent for Quantum Chemistry
• Authors: Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary, Jiaru Bai, Shi Xuan Leong, Jorge Arturo Campos-Gonzalez-Angulo, Changhyeok Choi, Cher Tian Ser, Gary Tom, Andrew Wang, Zijian Zhang, Ilya Yakavets, Han Hao, Chris Crebolder, Varinia Bernales, Alán Aspuru-Guzik,
• Abstract summary: El Agente Q is a multi-agent system that generates and executes quantum chemistry from natural language user prompts.<n>El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance.
• Score: 3.6593051631801106
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: 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. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

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