5 papers
El Agente Quntur: A research collaborator agent for quantum chemistry
Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12
Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application…
El Agente Estructural: An Artificially Intelligent Molecular Editor
Changhyeok Choi, Yunheng Zou, Marcel Müller +10
We present El Agente Estructural, a multimodal, natural-language-driven geometry-generation and manipulation agent for autonomous chemistry and molecular modelling. Unlike molecula…
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents
Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick +14
Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded acro…
El Agente Sólido: A New Age(nt) for Solid State Simulations
Sai Govind Hari Kumar, Yunheng Zou, Andrew Wang +8
Quantum chemistry calculations are a key component of the materials discovery process. The results from first-principles explorations enable the prediction of material properties p…
El Agente: An Autonomous Agent for Quantum Chemistry
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary +13
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 cha…