DOE OSTI · 3010680
El Agente: An autonomous agent for quantum chemistry
Abstract
Computational chemistry tools are widely used to study the behavior 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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Zou, Yunheng [Univ. of Toronto, ON (Canada); Vector Inst. for Artificial Intelligence (Canada)] (ORCID:0009000791314468), Cheng, Austin H. [Univ. of Toronto, ON (Canada); Vector Inst. for Artificial Intelligence (Canada)], Aldossary, Abdulrahman [Vector Inst. for Artificial Intelligence (Canada); Univ. of Toronto, ON (Canada)], Bai, Jiaru [Univ. of Toronto, ON (Canada)], Leong, Shi Xuan [Univ. of Toronto, ON (Canada)], Campos-Gonzalez-Angulo, Jorge Arturo [Vector Inst. for Artificial Intelligence (Canada); Univ. of Toronto, ON (Canada)], Choi, Changhyeok [Univ. of Toronto, ON (Canada)], Ser, Cher Tian [Univ. of Toronto, ON (Canada); Vector Inst. for Artificial Intelligence (Canada)], Tom, Gary [Univ. of Toronto, ON (Canada); Vector Inst. for Artificial Intelligence (Canada)], Wang, Andrew [Univ. of Toronto, ON (Canada)], Zhang, Zijian [Univ. of Toronto, ON (Canada); Vector Inst. for Artificial Intelligence (Canada)], Yakavets, Ilya [Acceleration Consortium, ON (Canada)], Hao, Han [Acceleration Consortium, ON (Canada)], Crebolder, Chris [Univ. of Toronto, ON (Canada); Acceleration Consortium, ON (Canada)], Bernales, Varinia [Univ. of Toronto, ON (Canada); Acceleration Consortium, ON (Canada)] (ORCID:0000000284467956), Aspuru-Guzik, Alán [Univ. of Toronto, ON (Canada); Vector Inst. for Artificial Intelligence (Canada); Canadian Institute for Advanced Research (CIFAR), Toronto, ON (Canada); Acceleration Consortium, ON (Canada); NVIDIA, Toronto, ON (Canada)]. 2025-07-02. El Agente: An autonomous agent for quantum chemistry. https://doi.org/10.1016/j.matt.2025.102263
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