arXiv:2607.05758cond-mat.mtrl-scics.LG2026-07

构建可预测的智能显微镜系统,实现自动实验决策。

From Closed-Loop Optimization to Open Decision Making: Coupled Digital Twins for Predictive and Autonomous Microscopy

  • 分离样本与仪器建模,用数字孪生耦合预测结果
  • 实现亚纳米级扫描精度,识别操作噪声主因
  • 适合做自主实验规划的研究者和工程师

自动化实验正从闭环优化转向开放决策,要求在执行前预判操作后果。为此,我们提出一种耦合数字孪生框架,分别建模样本响应与仪器检测过程。样本孪生基于先验知识和测量数据推断材料状态;仪器孪生则刻画信号形成、反馈动态与运行约束。二者耦合后可预测操作结果、不确定性与风险。针对振幅调制扫描探针显微镜,我们采用物理信息编码器重建力-距离曲线,结合确定性悬臂与反馈动力学模型,辅以稀疏学习残差修正。编码器实现亚纳米级驱动参数恢复;校准后的扫描仪可复现典型谱图,误差在几纳米内,并指出操作点噪声放大是主要失配来源。附加相位分析将残差定位至相位通道,揭示需补充物理机制的位置。这些成果为预测性显微操作与自主实验规划提供了实用基础。

原文摘要 · Abstract (English)

Automated experimentation is moving from closed-loop optimization toward open decision-making, where human or AI planners must forecast the consequences of candidate actions before executing them. Such forecasts require a model of both sides of the experiment: how the sample is likely to respond and what the instrument is likely to detect. We therefore introduce a coupled digital-twin framework that separates these roles and then links them. In this framework, the sample twin encodes material state inferred from prior knowledge and measurements till the moment. The instrument twin captures signal formation, feedback dynamics, and operating constraints based on prior knowledge. When coupled, the two twins estimate expected outcomes, uncertainty, and risk for candidate microscope operations. For amplitude-modulation scanning probe microscopy, we realize this framework with a physics-informed encoder of force-distance curves, a deterministic scanner model of cantilever and feedback dynamics, and sparse learned residual corrections. The encoder first recovers scanner-driving descriptors with sub-nanometer accuracy. The calibrated scanner then reproduces typical traces within a few nanometers and identifies operating-point noise amplification as the main source of mismatch. Supplementary phase analysis localizes residual error to the phase channel, which clarifies where added physics is needed. Together, these results establish coupled sample and instrument twins as a practical foundation for predictive microscope operation and autonomous experimental planning.

数字孪生显微镜自主实验物理模型

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