arXiv:2603.16946physics.data-ancs.AI2026-03

用贝叶斯优化自动判断中子散射实验何时可停,省时省力。

Automatic Termination Strategy of Inelastic Neutron-scattering Measurement Using Bayesian Optimization for Bin-width Selection

  • 用贝叶斯优化动态调优多维直方图的分箱宽度。
  • 当最优分箱宽度小于设备分辨率时,即停止实验。
  • 相比暴力搜索,计算成本降低约90%,适合科研人员实时决策。

当前四维非弹性中子散射实验产生大量事件数据。已有方法在真实数据上验证了多维直方图分箱宽度的自动优化,但测量超出设备分辨能力会浪费宝贵的束流时间。为提升实验效率,自动终止策略至关重要。本文提出基于贝叶斯优化的方法,计算在线停止准则,以决定是否继续或终止实验。该方法利用贝叶斯优化高效求解最优分箱宽度;当最优分箱宽度小于目标分辨率时,即终止实验。在真实中子散射数据上的数值实验表明,随着事件数增加,最优分箱宽度持续减小。即使数据下采样至1/5,最优分箱宽度仍接近由样品尺寸、调制盘等决定的分辨率极限,说明当前实验存在过度测量现象。此外,贝叶斯优化将搜索成本降至穷举法的约10%。

原文摘要 · Abstract (English)

Currently, an excessive amount of event data is being obtained in four-dimensional inelastic neutron-scattering experiments. A method for automatic bin-width optimization of multidimensional histograms has been developed and recently validated on real inelastic neutron-scattering data. However, measuring beyond the equipment resolution leads to inefficient use of valuable beam time. To improve experimental efficiency, an automatic termination strategy is essential. We propose a Bayesian-optimization-based method to compute a stopping criterion that can support online decisions on whether to continue or terminate an experiment. In the proposed method, the bin-width optimization is performed using Bayesian optimization to efficiently compute the optimal bin widths. The experiment is terminated when the optimal bin widths become smaller than the target resolutions. In numerical experiments using real inelastic neutron-scattering data, the optimal bin widths decrease as the number of events increases. Even the optimal bin widths for data downsampled to 1/5 are comparable with the resolutions limited by the sample size, choppers, and so on. This implies excessive measurement of the inelastic neutron experiments for the moment. Moreover, we found that Bayesian optimization can reduce the search cost to approximately 10% of an exhaustive search in our numerical experiments.

中子散射贝叶斯优化实验优化

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