让专家直接评判实验结果,用智能系统自动学习科学洞察。
Beyond Scalar Objectives: Expert-Feedback-Driven Autonomous Experimentation for Scientific Discovery at the Nanoscale
- 用专家判断替代固定指标,动态学习隐含的科学价值
- 在已知真值数据集上成功发现有意义纳米结构
- 适合需要跨学科经验的材料科学研究者
自驱动实验室正成为加速科学发现的重要平台。贝叶斯优化(BO)是其中常用方法,但依赖预设标量描述符,难以捕捉专家眼中重要的细微现象。为此,本文提出深度核对偶学习(DKPL),将人类专家与跨学科知识融入主动学习循环。不依赖显式标量目标,而是由专家直接评估哪个实验输出更优,DKPL据此学习潜在效用函数,指导后续显微实验。在具有已知真实值的实验模型数据集上,DKPL成功学习到物理上有意义的纳米结构,并有效优先探测高信息量区域。进一步应用于铁电畴壁研究,DKPL可区分铋铁氧体中高/低畴壁角,且在铒锰氧化物中同时发现头对头与尾对尾畴壁特征。该方法实现了专家知识与自主实验的融合,为超越标量指标限制的自驱动实验室提供了新路径。
原文摘要 · Abstract (English)
Self-driving laboratories or autonomous experimentation are emerging as transformative platforms for accelerating scientific discovery. Bayesian optimization (BO) is among the most widely used machine learning frameworks for these purposes, but these BO-based frameworks rely on predefined scalar descriptors to guide experimentation. In many situations, the determination of an appropriate scalar descriptor can be challenging, and may fail to capture subtle yet scientifically important phenomena apparent to experts with interdisciplinary insight. To overcome this limitation, here we develop deep-kernel pairwise learning (DKPL), an approach for autonomous microscopy experiments which incorporates human expertise and interdisciplinary scientific knowledge into an active learning loop. Instead of relying on explicit scalar objectives, DKPL enables experts to directly evaluate which experimental output is more promising using interdisciplinary knowledge. DKPL then learns a latent utility function from these expert judgements to guide subsequent autonomous microscopy experiments. We demonstrate DKPL's performance in learning physically meaningful nanoscale structures while effectively prioritizing high-information measurement regions using an experimental model dataset with known ground truth. We further apply DKPL to analyze the character of ferroelectric domain walls, where we find DKPL capable of distinguishing between high and low characteristic domain-wall angles in bismuth ferrite, and able to discover both head-to-head and tail-to-tail domain-wall character in erbium manganite. This development establishes an approach to integrate expert knowledge into autonomous microscopy experiments and demonstrates a pathway toward expert-guided self-driving laboratories capable of addressing scientific problems beyond the limits of scalar-metrics-driven learning.
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