arXiv:2604.04194cond-mat.mtrl-scics.AI2026-04被引 1

PATHFINDER让显微镜自动发现新结构,兼顾目标优化与科学探索。

PATHFINDER: Multi-objective discovery in structural and spectral spaces

  • 融合结构与光谱潜空间表示,用代理模型预测性能。
  • 基于帕累托准则选择测量点,平衡新颖性与实用性。
  • 适合需要多目标探索的材料发现与自主实验系统。

自动化决策正成为电子显微镜、扫描探针显微镜和纳米压痕等表征技术的关键。现有机器学习流程多针对单一预设目标优化,易过早收敛至常见响应,忽略稀有但重要的科学状态。核心挑战不仅在于决定下一步测量位置,更在于有限实验预算下,如何协调结构、光谱与测量空间的探索,同时平衡目标驱动优化与新颖性发现。本文提出PATHFINDER框架,结合新颖性驱动探索与优化策略,助力系统在结构、光谱与测量空间中发现更多样且有用的表征。该框架融合局部结构的潜在空间表示、功能响应的代理建模及帕累托基础采集策略,选择在特征与对象空间中兼具新颖性且信息丰富、可实验执行的测量点。在预先获取的STEM-EELS数据上进行基准测试,并在铁电材料的扫描探针显微镜实验中实现,显著拓展了可访问的结构-性能图景,避免陷入单一表观最优解。结果表明,自主显微技术可从单纯优化转向兼具发现导向、广域搜索与人机协同的新模式。

原文摘要 · Abstract (English)

Automated decision-making is becoming key for automated characterization including electron and scanning probe microscopies and nano indentation. Most machine learning driven workflows optimize a single predefined objective and tend to converge prematurely on familiar responses, overlooking rare but scientifically important states. More broadly, the challenge is not only where to measure next, but how to coordinate exploration across structural, spectral, and measurement spaces under finite experimental budgets while balancing target-driven optimization with novelty discovery. Here we introduce PATHFINDER, a framework for autonomous microscopy that combines novelty driven exploration with optimization, helping the system discover more diverse and useful representations across structural, spectral, and measurement spaces. By combining latent space representations of local structure, surrogate modeling of functional response, and Pareto-based acquisition, the framework selects measurements that balance novelty discovery in feature and object space and are informative and experimentally actionable. Benchmarked on pre acquired STEM EELS data and realized experimentally in scanning probe microscopy of ferroelectric materials, this approach expands the accessible structure property landscape and avoids collapse onto a single apparent optimum. These results point to a new mode of autonomous microscopy that is not only optimization-driven, but also discovery-oriented, broad in its search, and responsive to human guidance.

自主显微多目标优化新材料发现

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