arXiv:2609.04564cs.AIcs.MA2026-09

用AI代理自动运行科学实验,实现长期自适应优化。

La Agente \'Optima: Towards Agentic Self-Driving Laboratories

论文配图:La Agente \'Optima: Towards Agentic Self-Driving Laboratories
图 1 · 摘自论文原文
  • 分离大模型推理与实验执行,持续运行优化循环
  • 在真实实验中将接触角从71.4度降至67.8度,并识别不可达目标
  • 比人工方案更省材料、更高效,适合非专家使用

自驱动实验室(SDLs)结合自动化实验与自适应决策,加速科学发现。然而其运行常依赖人类专家将科学目标转化为可执行的闭环实验。本文提出La Agente 'Optima,一个智能体框架,可在计算与实验系统间构建并监督贝叶斯优化实验,同时保持持续的优化状态。通过将大语言模型(LLM)推理与实际实验执行分离,'Optima能一致地运行重复性优化循环,在进展需要解释或调整时才返回控制权,并确保每一步决策可追溯。我们在消融研究、五个数字发现任务及两个物理平台上评估了'Optima。在闭环接触角优化实验中,'Optima成功识别并修正了中途测量故障,将接触角从71.4度降至67.8度(接近64-66度目标范围)。由此推断目标可能无法达成,建议更换配方。在为期五天的多目标流化学实验中,'Optima在23次实验内将产率从30%提升至59%。尽管存在较高推理成本,其耗材远少于人工指导实验,且选择了更高效的工艺点。结果表明,基于LLM的智能体可让领域科学家无需专家配置即可开展严谨的长期优化实验,拓展了SDL的应用范围。

原文摘要 · Abstract (English)

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 \'Optima, 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, \'Optima 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 \'Optima across ablation studies, five digital discovery tasks, and two physical platforms. Throughout, \'Optima maintained executable campaigns as both the scientific problem and execution environment evolved. In a closed-loop contact angle optimization campaign, \'Optima 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, \'Optima 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, \'Optima 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.

智能体自驱动实验贝叶斯优化自动化科研

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