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.
Authors
- Yuya Shinohara (ORCID: https://orcid.org/0000-0001-8284-751X)
- Chi-Huan Tung (ORCID: https://orcid.org/0000-0002-2197-2074)
- Guan-Rong Huang (ORCID: https://orcid.org/0000-0001-6393-9574)
- Jan‐Michael Y. Carrillo (ORCID: https://orcid.org/0000-0001-8774-697X)
- Lijie Ding (ORCID: https://orcid.org/0000-0002-2745-4606)
- Donghui Zhang (ORCID: https://orcid.org/0000-0003-0779-6438)
- Changwoo Do (ORCID: https://orcid.org/0000-0001-8358-8417)
- Sidney Yip (ORCID: https://orcid.org/0000-0002-2727-0137)
- Wei‐Ren Chen (ORCID: https://orcid.org/0000-0002-5192-0777)
- Yangyang Wang (ORCID: https://orcid.org/0000-0001-7042-9804)
- Lionel Porcar
Institutions
- 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)
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
- Field-Weighted Citation Impact
- 0.00