Optimal binning of correlated measurements

Experimental measurements are commonly represented on a discrete grid, requiring a balance between granularity and statistical noise. Two strategies have traditionally been used to improve such representations: selecting an appropriate bin width to control discretization error and applying kernel-based smoothing to suppress fluctuations. Despite their shared goal, these approaches have largely developed independently, without a unified statistical description of how discretization and correlation jointly determine measurement precision. Here, we extend the discussion of optimal interval averaging to a correlation-aware setting by Gaussian process regression, which explicitly accounts for correlations among neighboring bins. Starting from first principles, we derive the mean-squared error of discretized measurements and obtain closed-form asymptotic expressions for the optimal bin width and correlation length. When recast in reduced variables, the theory reveals distinct universal scaling laws governing the error in the correlation-free and correlation-controlled regimes. Characterized by intrinsically smooth intensity profiles and counting-based statistics, neutron scattering measurements are well suited for demonstrating the enhanced error contraction enabled by inter-bin correlations. We show that such improvement is achievable over the experimentally accessible Q-range and across multiple instruments and material systems. These results show that explicitly accounting for correlations systematically reshapes the limits of precision in discretized, noise-limited measurements. More broadly, the framework provides a transferable statistical foundation for optimizing data representation, inference, and experimental design across the physical and data sciences.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-09-09
DOI
https://doi.org/10.1063/5.0334764
Primary Topic
Machine Learning in Materials Science
Type
article
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article

Optimal binning of correlated measurements

Yuya Shinohara, Chi-Huan Tung, Guan-Rong Huang, Jan‐Michael Y. Carrillo et al.
The Journal of Chemical Physics
Machine Learning in Materials Science
article

Optimal binning of correlated measurements

Yuya Shinohara, Chi-Huan Tung, Guan-Rong Huang, Jan‐Michael Y. Carrillo, Lijie Ding, Donghui Zhang, Changwoo Do, Sidney Yip, Wei‐Ren Chen, Yangyang Wang, Lionel Porcar
article en

Abstract

Experimental measurements are commonly represented on a discrete grid, requiring a balance between granularity and statistical noise. Two strategies have traditionally been used to improve such representations: selecting an appropriate bin width to control discretization error and applying kernel-based smoothing to suppress fluctuations. Despite their shared goal, these approaches have largely developed independently, without a unified statistical description of how discretization and correlation jointly determine measurement precision. Here, we extend the discussion of optimal interval averaging to a correlation-aware setting by Gaussian process regression, which explicitly accounts for correlations among neighboring bins. Starting from first principles, we derive the mean-squared error of discretized measurements and obtain closed-form asymptotic expressions for the optimal bin width and correlation length. When recast in reduced variables, the theory reveals distinct universal scaling laws governing the error in the correlation-free and correlation-controlled regimes. Characterized by intrinsically smooth intensity profiles and counting-based statistics, neutron scattering measurements are well suited for demonstrating the enhanced error contraction enabled by inter-bin correlations. We show that such improvement is achievable over the experimentally accessible Q-range and across multiple instruments and material systems. These results show that explicitly accounting for correlations systematically reshapes the limits of precision in discretized, noise-limited measurements. More broadly, the framework provides a transferable statistical foundation for optimizing data representation, inference, and experimental design across the physical and data sciences.

The Journal of Chemical PhysicsVol. 165(10)
Louisiana State University (US), Oak Ridge National Laboratory (US), National Tsing Hua University (TW), Institut Laue-Langevin (FR), National Center for Theoretical Sciences (TW), Massachusetts Institute of Technology (US)
Openalex Percentile: Top 24%
Machine Learning in Materials Science
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