Publications
Peer-reviewed papers and preprints from the El Agente network — a growing family of autonomous agents for chemistry, materials, and quantum simulation.
The El Agente Family
№01El Agente ForjadorEl Agente Forjador: Task-Driven Agent Generation for Quantum Simulation
Z. Zhang, A. Yin, A. Baweja, J. Bai, I. Gustin, V. Bernales, A. Aspuru-Guzik
arXiv preprintApril 16, 2026
№02El Agente QunturEl Agente Quntur: A Research Collaborator Agent for Quantum Chemistry
J.B. Pérez-Sánchez, Y. Zou, J.A. Campos-Gonzalez-Angulo, M. Müller, I. Gustin, A. Wang, H. Hao, T.W. Ko, C. Choi, E.S. Isbrandt, M. Ghazi Vakili, H. Xu, C. Crebolder, V. Bernales, A. Aspuru-Guzik
arXiv preprintMarch 2, 2026
№03El Agente EstructuralEl Agente Estructural: An Artificially Intelligent Molecular Editor
C. Choi, Y. Zou, M. Müller, H. Hao, Y. Kang, J.B. Pérez-Sánchez, I. Gustin, H. Xu, M. Ghazi Vakili, C. Crebolder, A. Aspuru-Guzik, V. Bernales
arXiv preprintFebruary 25, 2026
№04El Agente SólidoEl Agente Sólido: A New Age(nt) for Solid State Simulations
S.G. Hari Kumar, Y. Zou, A. Wang, J. Valdés-Hernández, T.W. Ko, N. Yue, O. Leng, H. Xu, C. Crebolder, A. Aspuru-Guzik, V. Bernales
arXiv preprintFebruary 23, 2026
№05El Agente GráficoEl Agente Gráfico: Structured Execution Graphs for Scientific Agents
J. Bai, A. Aldossary, T. Swanick, M. Müller, Y. Kang, Z. Zhang, J.W. Lee, T.W. Ko, M. Ghazi Vakili, V. Bernales, A. Aspuru-Guzik
arXiv preprintJanuary 19, 2026
№06El Agente CuánticoEl Agente Cuántico: Automating Quantum Simulations
I. Gustin, L.M. Calderón, J.B. Pérez-Sánchez, J.F. Gonthier, Y. Nakamura, K. Panicker, M. Ramprasad, Z. Zhang, Y. Zou, V. Bernales, A. Aspuru-Guzik
arXiv preprintJanuary 16, 2026
№07El Agente QEl Agente: An Autonomous Agent for Quantum Chemistry
Y. Zou, A.H. Cheng, A. Aldossary, J. Bai, S.X. Leong, J.A. Campos-Gonzalez-Angulo, C. Choi, C.T. Ser, G. Tom, A. Wang, Z. Zhang, I. Yakavets, H. Hao, C. Crebolder, V. Bernales, A. Aspuru-Guzik
Matter 8(7), 102263July 2, 2025
Perspectives & Reviews
Vision piecesThe Rise of Agents: Computational Chemistry is Ready for (R)evolution
A. Aspuru-Guzik*, V. Bernales*
Polyhedron 281, 1177072025Molecular Knowledge Representations in the Era of Artificial Intelligence
Z. Zhang, J. Bai, Y. Nakamura, A. Wang, S.X. Leong, S. Zhang, P. Chen, A. Lo, M. Müller, G. Tom, M. Huang, L. Mantilla, Y. Kang, V. Bernales, A. Aspuru-Guzik
ChemRxiv preprint2025