PAC工作室机器学习：TDPAC光谱的人在回路分析
PAC Studio Machine Learning: Human-in-the-Loop Analysis of TDPAC Spectra
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中文总结 AI 辅助
研究TDPAC光谱分析这一病态反问题，通过PAC Studio ML软件集成多种功能，利用机器学习组件加速参数探索等，支持专家分析，提高工作流程速度与诊断透明度，展示不同工作流程及效果。
中文摘要 AI 辅助
时间微分扰动角关联（TDPAC或PAC）分析是一个病态反问题，其中位点计数、相互作用类型等多种因素会产生相互竞争的数值解。本文介绍了PAC Studio ML，这是一个用于PAC光谱知识驱动反分析的人在回路Python桌面环境。该软件集成了基于哈密顿量的正向PAC模型等多种功能。机器学习组件旨在通过加速参数探索等支持而非取代传统拟合和专家解释。合成测试证明了其运行，并展示了在困难反问题中PAC参数恢复的不平等性。通过BiFeO3示例展示了不同工作流程。PAC Studio ML定位为专家PAC分析的支持工具，可提高工作流程速度和诊断透明度。
英文摘要
Time-differential perturbed angular correlation (TDPAC or PAC) analysis is an ill-conditioned inverse problem in which site count, interaction type, correlated hyperfine parameters, damping, and initialization choices can produce competing numerical solutions. This software paper presents PAC Studio ML, a human-in-the-loop Python desktop environment for physics-informed inverse analysis of PAC spectra. The software integrates a Hamiltonian-based forward PAC model, user-defined synthetic training libraries, feature extraction, one-, two-, and three-site machine-learning predictors, direct parameter prediction, Auto sites model-family screening, ML-seeded nonlinear least-squares refinement, visualization, benchmarking, diagnostics, model-card reporting, and export tools. The ML component is designed to support, not replace, conventional fitting and expert interpretation by accelerating parameter exploration, suggesting plausible initialization regions, comparing site-count hypotheses, and improving reproducibility. Held-out synthetic tests demonstrate proof of operation and illustrate the unequal recoverability of PAC parameters in difficult inverse problems. Selected BiFeO3 examples demonstrate conventional, direct-ML, ML-seeded, and Auto sites workflows as software case studies, not as a complete experimental validation corpus. PAC Studio ML is therefore positioned as a supporting tool for expert PAC analysis: it improves workflow speed and diagnostic transparency while final model choice, physical constraints, and materials interpretation remain the responsibility of the researcher.
