arXiv:2601.18972cs.LGcond-mat.mtrl-sci2026-01被引 2

用智能算法自动调优电子显微镜,让原子成像更准更快。

Towards Self-Optimizing Electron Microscope: Robust Tuning of Aberration Coefficients via Physics-Aware Multi-Objective Bayesian Optimization

  • 基于物理先验的多目标贝叶斯优化,主动选择最有信息量的参数组合
  • 在30分钟内完成焦点、像散和高阶像差的联合校正,提升成像稳定性
  • 支持用户自定义成像目标,适合需要动态优化的实验场景

实现高通量像差校正扫描透射电子显微镜(STEM)对原子结构的探索,需快速调节多极校正器并补偿光学系统漂移。传统方法依赖串行、无梯度搜索(如Nelder-Mead),样本效率低且难以同时校正多个相互作用参数。新兴深度学习方法虽快,但缺乏对不同样品条件的适应性,需大量重训练。本文提出一种物理感知的多目标贝叶斯优化(MOBO)框架,实现快速、数据高效的像差校正。该框架不预设单一图像质量标准,而是支持用户定义的物理驱动奖励函数(如对称性目标),并通过帕累托前沿揭示不同实验优先级间的权衡。利用高斯过程回归概率建模像差空间,主动选择下一组最有信息量的透镜参数进行评估,避免盲目遍历。结果表明,该主动学习流程比传统算法更鲁棒,能有效调控焦点、像散及高阶像差。通过平衡多重目标,实现“自优化”显微,实验过程中持续维持最佳性能。

原文摘要 · Abstract (English)

Realizing high-throughput aberration-corrected Scanning Transmission Electron Microscopy (STEM) exploration of atomic structures requires rapid tuning of multipole probe correctors while compensating for the inevitable drift of the optical column. While automated alignment routines exist, conventional approaches rely on serial, gradient-free searches (e.g., Nelder-Mead) that are sample-inefficient and struggle to correct multiple interacting parameters simultaneously. Conversely, emerging deep learning methods offer speed but often lack the flexibility to adapt to varying sample conditions without extensive retraining. Here, we introduce a Multi-Objective Bayesian Optimization (MOBO) framework for rapid, data-efficient aberration correction. Importantly, this framework does not prescribe a single notion of image quality; instead, it enables user-defined, physically motivated reward formulations (e.g., symmetry-induced objectives) and uses Pareto fronts to expose the resulting trade-offs between competing experimental priorities. By using Gaussian Process regression to model the aberration landscape probabilistically, our workflow actively selects the most informative lens settings to evaluate next, rather than performing an exhaustive blind search. We demonstrate that this active learning loop is more robust than traditional optimization algorithms and effectively tunes focus, astigmatism, and higher-order aberrations. By balancing competing objectives, this approach enables "self-optimizing" microscopy by dynamically sustaining optimal performance during experiments.

电子显微镜贝叶斯优化自优化像差校正

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