arXiv:2604.23821cond-mat.mtrl-scics.LG2026-04

用混合智能加速量子材料自研自旋波测量,三步分离更高效。

Accelerating Quantum Materials Characterization: Hybrid Active Learning for Autonomous Spin Wave Spectroscopy

论文配图:Accelerating Quantum Materials Characterization: Hybrid Active Learning for Autonomous Spin Wave Spectroscopy
图 1 · 摘自论文原文
  • 分三阶段处理:定位信号、判别模型、精调参数,各阶段用不同策略
  • 仅用不到10次测量就区分出两种自旋模型,比传统方法快32%
  • 引入反证通道避免误判,适合需要快速定型的量子材料研究

自主中子谱学需完成三个任务:检测(信号在哪?)、推断(由哪个哈密顿量决定?)和优化(参数是多少?)。单一控制器难以同时高效完成。我们提出TAS-AI,一种从无物理先验到融合物理知识的混合框架,明确分离这三个任务。在盲重建基准测试中,如随机采样、粗网格和高斯过程映射等无模型方法,在更少测量下比物理引导规划更可靠地达到全局误差阈值,支持发现与推断是独立任务,需不同控制器。一旦信号结构被定位,物理引导阶段可实现闭环哈密顿量判别与参数优化:在近邻仅存与J1-J2哈密顿量的可控对比实验中,TAS-AI在不足10次测量内获得>100的AIC证据比,运动感知调度在固定测量预算下将运行时间减少32%。我们还发现后验加权设计存在算法短视问题——过度优化当前主导模型而忽略低强度证伪探测。引入受限证伪通道显著减少对错误模型的投入时间,加速正确模型选择,且无需修改贝叶斯推理引擎。在两模型消融实验中,确定性最大分歧规则与大语言模型审计委员会均在相同约束下达成此效果。我们在高保真数字孪生中演示全流程,并提供开源Python实现。

原文摘要 · Abstract (English)

Autonomous neutron spectroscopy must solve three distinct tasks: detection (where is the signal?), inference (which Hamiltonian governs it?), and refinement (what are the parameters?). No single controller solves all three equally well. We present TAS-AI, a hybrid agnostic-to-physics-informed framework for autonomous triple-axis spin-wave spectroscopy that separates these tasks explicitly. In blind reconstruction benchmarks, model-agnostic methods such as random sampling, coarse grids, and Gaussian-process mappers reach a global error threshold more reliably and with fewer measurements than physics-informed planning, supporting the claim that discovery and inference are distinct tasks requiring distinct controllers. Once signal structure is localized, the physics-informed stage performs in-loop Hamiltonian discrimination and parameter refinement: in a controlled square-lattice test between nearest-neighbor-only and J1-J2 Hamiltonians, TAS-AI reaches a decisive AIC-derived evidence ratio (>100) in fewer than 10 measurements, while motion-aware scheduling cuts wall-clock time by 32% at a fixed measurement budget. We also identify a failure mode of posterior-weighted design, algorithmic myopia, in which the planner over-refines the current leading model while under-sampling low-intensity falsification probes. A constrained falsification channel sharply reduces time spent committed to the wrong model and accelerates correct model selection without modifying the Bayesian inference engine. In controlled two-model ablations, both a deterministic top-two max-disagreement rule and an LLM-based audit committee achieve this gain under identical constraints. We demonstrate the full workflow in silico using a high-fidelity digital twin and provide an open-source Python implementation.

量子材料主动学习自适应测量哈密顿量识别

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