La Agente Óptima: Towards Agentic Self-Driving Laboratories

2026-09-03

AI Summary

研究提出La Agente Óptima框架，通过结合大型语言模型与贝叶斯优化，在无需专家干预下自动执行和监督科学发现任务，实现自驱实验室的持续优化。

Abstract

Self-driving laboratories (SDLs) combine automated experimentation with adaptive decision-making to accelerate scientific discovery. Their operation nevertheless often depends on human specialists who translate scientific objectives into executable closed-loop campaigns. Specialists adjust them as data and operating conditions change. Here, we present La Agente Óptima, an agentic framework that constructs and supervises Bayesian optimization campaigns across computational and experimental systems while maintaining a persistent optimization state. By separating large language model (LLM) reasoning from executed campaigns, Óptima runs repetitive optimization loops consistently, returns control to the agent only when progress requires interpretation or campaign revision, and keeps every decision auditable. We evaluate Óptima across ablation studies, five digital discovery tasks, and two physical platforms. Throughout, Óptima maintained executable campaigns as both the scientific problem and execution environment evolved. In a closed-loop contact angle optimization campaign, Óptima identified and corrected a mid-run measurement failure, bringing the contact angle from 71.4 to 67.8 degrees, just above the 64-66 degree range. From this result, Óptima correctly inferred that the target was likely unattainable with the available reagents and recommended changing the formulation. In a five-day multi-objective flow-chemistry campaign, Óptima increased the yield from 30% to 59% over 23 experiments. Despite substantial inference costs, it cost less and used substantially less starting material than a human-directed campaign, while selecting a more mass-efficient operating point. These results show that LLM-based agents can make rigorous, long-running optimization campaigns accessible to domain scientists without specialist setup, expanding the scope of SDLs.

Problem

• self-driving laboratories
• Bayesian optimization
• large language model
• executable campaigns
• adaptive decision-making

Innovation

• Self-driving laboratories
• Bayesian optimization
• Large language model (LLM)
• Persistent optimization state
• Auditable decisions