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El Agente Potente: High-Throughput Agentic Atomistic Simulations
Tsz Wai Ko, Jiaru Bai, Thomas Swanick +6
Foundational machine-learning interatomic potentials (MLIPs) are transforming atomistic simulations by achieving near-ab initio accuracy across large chemical spaces at a fraction…
La Agente Óptima: Towards Agentic Self-Driving Laboratories
Marcel Müller, Jiaru Bai, Willi Gottstein +14
Self-driving laboratories (SDLs) combine automated experimentation with adaptive decision-making to accelerate scientific discovery. Their operation nevertheless often depends on h…
El Agente Forjador: Task-Driven Agent Generation for Quantum Simulation
Zijian Zhang, Aiwei Yin, Amaan Baweja +4
AI for science promises to accelerate the discovery process. The advent of large language models (LLMs) and agentic workflows enables the expediting of a growing range of scientifi…
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents
Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick +12
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: 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…