El Agente F\'armaco: A Scalable AI Scientist for Drug Discovery

arXiv:2611.03832v1 Announce Type: new Abstract: Computational drug discovery offers a growing range of tools for proposing and evaluating molecules, but combining them and deciding what to do next still requires substantial expert effort. Here, we introduce El Agente F\'armaco, an AI scientist that uses modern large language model (LLM) technology to turn discovery goals expressed in everyday language into complex, scalable computational screening workflows. The agentic harness selects scientific tools, reviews their results, and adjusts subsequent steps to the target and the user's objectives. Our approach centers on a shared scientific memory: F\'armaco Atlas, which stores molecules, structures, and results together with their provenance -- a record of how they were obtained.