用物理模型过滤噪声,让自动显微镜更准地学习材料结构与性能关系。
Quality-Controlled Active Learning via Gaussian Processes for Robust Structure-Property Learning in Autonomous Microscopy
- 结合好奇心采样与谐振子模型,自动剔除低质量数据。
- 在PbTiO3数据上,预测准确率显著优于随机采样和传统主动学习。
- 适合需要高可靠性数据的自主实验系统,如材料科学自动化平台。
自主实验系统在材料研究中日益广泛应用,以加速科学发现,但其性能常受限于低质量、含噪数据。这一问题在图像到光谱(Im2Spec)和光谱到图像(Spec2Im)等数据密集型结构-性能学习任务中尤为突出,标准主动学习策略可能误将低质测量视为高不确定性而优先采集。本文提出一种带门控的主动学习框架,融合好奇心驱动采样与基于简谐振子模型拟合的物理信息质量控制滤波器,可在数据采集过程中自动排除低保真度数据。在含空间局部噪声的PbTiO3薄膜贝叶斯压电光谱(BEPS)预采集数据集上的评估显示,该方法优于随机采样、标准主动学习及多任务学习策略。门控方法通过训练与采集阶段同时处理噪声,提升了Im2Spec与Spec2Im的可靠性。相比之下,标准主动学习常将噪声误判为不确定性,导致采集劣质样本并损害性能。进一步在BiFeO3薄膜上开展实时实验部署,验证了该框架在真实自主显微实验中的有效性。本工作推动自驾车实验室向混合自主模式演进,实现物理信息驱动的质量评估与主动决策协同,提升发现可靠性。
原文摘要 · Abstract (English)
Autonomous experimental systems are increasingly used in materials research to accelerate scientific discovery, but their performance is often limited by low-quality, noisy data. This issue is especially problematic in data-intensive structure-property learning tasks such as Image-to-Spectrum (Im2Spec) and Spectrum-to-Image (Spec2Im) translations, where standard active learning strategies can mistakenly prioritize poor-quality measurements. We introduce a gated active learning framework that combines curiosity-driven sampling with a physics-informed quality control filter based on the Simple Harmonic Oscillator model fits, allowing the system to automatically exclude low-fidelity data during acquisition. Evaluations on a pre-acquired dataset of band-excitation piezoresponse spectroscopy (BEPS) data from PbTiO3 thin films with spatially localized noise show that the proposed method outperforms random sampling, standard active learning, and multitask learning strategies. The gated approach enhances both Im2Spec and Spec2Im by handling noise during training and acquisition, leading to more reliable forward and inverse predictions. In contrast, standard active learners often misinterpret noise as uncertainty and end up acquiring bad samples that hurt performance. Given its promising applicability, we further deployed the framework in real-time experiments on BiFeO3 thin films, demonstrating its effectiveness in real autonomous microscopy experiments. Overall, this work supports a shift toward hybrid autonomy in self-driving labs, where physics-informed quality assessment and active decision-making work hand-in-hand for more reliable discovery.
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