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DOE OSTI2014

Measurement of D 0 - D ¯ 0 mixing and search for indirect C P violation using D 0 → K S 0 π + π - decays

Here, we report a measurement of D 0 - D ¯ 0 mixing parameters and a search for indirect C P violation through a time-dependent amplitude analysis of D 0 → K S 0 π + π - decays. The results are based on 921 fb - 1 of data accumulated with the Belle detector at the KEKB asymmetric-energy e + e - collider. Assuming C P conservation, we measure the mixing parameters x = ( 0.56 ± 0.19 - 0.09 - 0.09 + 0.03 + 0.06 ) % and y = ( 0.30 ± 0.15 - 0.05 - 0.06 + 0.04 + 0.03 ) % , where the errors are statistical, experimental systematic, and systematic due to the amplitude model, respectively. Lastly, with C P violation allowed, the parameters | q / p | = 0.90 - 0.15 - 0.04 - 0.05 + 0.16 + 0.05 + 0.06 and arg ( q / p ) = ( - 6 ± 11 ± 3 - 4 + 3 ) ° are found to be consistent with conservation of C P symmetry in mixing and in the interference between mixing and decay, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Study of e + e - → π + π - J / ψ and Observation of a Charged Charmoniumlike State at Belle

The cross section for $e^+e^-→π^+π^-J/ψ$ between 3.8 GeV and 5.5 GeV is measured with a 967 fb -1 data sample collected by the Belle detector at or near the $\Upsilon(nS)$ ($n=1, 2, ..., 5$) resonances. The $\Upsilon$(4260) state is observed, and its resonance parameters are determined. In addition, an excess of $π^+π^-J/ψ$ production around 4 GeV is observed. This feature can be described by a Breit-Wigner parameterization with properties that are consistent with the $\Upsilon$(4008) state that was previously reported by Belle. In a study of $\Upsilon$(4260)→$π^+π^-J/ψ$ decays, a structure is observed in the $M(\pi^{\pm}J/ψ)$ mass spectrum with 5.2$σ$ significance, with mass M=(3894.5±6.6±4.5)MeV/$c^2$ and width $Γ$=(63±24±26) MeV/$c^2$, where the errors are statistical and systematic, respectively. This structure can be interpreted as a new charged charmonium-like state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

SU-F-T-638: Is There A Need For Immobilization in SRS?

Purpose: Frameless Stereotactic radiosurgery (SRS) is increasingly used in the clinic. Cone-Beam CT (CBCT) to simulation-CT match has replaced the 3-dimensional coordinate based set up using a stereotactic localizing frame. The SRS frame however served as both a localizing and immobilizing device. We seek to measure the quality of frameless (mask based) and frame based immobilization and evaluate its impact on target dose. Methods: Each SRS patient was set up by kV on-board imaging (OBI) and then fine-tuned with CBCT. A second CBCT was done at treatment-end to ascertain intrafraction motion. We compared pre- vs post-treatment CBCT shifts for both frameless and frame based SRS patients. CBCT to sim-CT fusion was repeated for each patient off-line to assess systematic residual image registration error. Each patient was re-planned with measured shifts to assess effects on target dose. Results: We analyzed 11 patients (12 lesions) treated with frameless SRS and 6 patients (11 lesions) with a fixed frame system. Average intra-fraction iso-center positioning errors for frameless and frame-based treatments were 1.24 ± 0.57 mm and 0.28 ± 0.08 mm (mean ± s.d.) respectively. Residual error in CBCT registration was 0.24 mm. The frameless positioning uncertainties led to target dose errors in Dmin and D95 of 15.5 ± 18.4% and 6.6 ± 9.1% respectively. The corresponding errors in fixed frame SRS were much lower with Dmin and D95 reduced by 4.2 ± 6.5% and D95 2.5 ± 3.8% respectively. Conclusion: Frameless mask provides good immobilization with average patient motion of 1.2 mm during treatment. This exceeds MRI voxel dimensions (∼0.43mm) used for target delineation. Frame-based SRS provides superior patient immobilization with measureable movement no greater than the background noise of the CBCT registration. Small lesions requiring submm precision are better served with a frame based SRS.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Leveraging data mining, active learning, and domain adaptation for efficient discovery of advanced oxygen evolution electrocatalysts

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study presents a multistage machine learning (ML) approach to streamline the discovery and optimization of complex multimetallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then, the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we demonstrate an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially benchmark in electrocatalysts research.

Science & Technology - Other Topics↗

DOE OSTI2022

Unitary Selective Coupled-Cluster Method

Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such simulations. Standard unitary coupled-cluster with singles and doubles (UCCSD) ansatz tends to have a large number of insignificant terms that do not lower the energy of the system. In this work, we present a unitary selective coupled-cluster method, a way to construct a unitary coupled-cluster ansatz iteratively using a selection procedure with excitations up to fourth order. This approach uses the electronic Hamiltonian matrix elements and the amplitudes for excitations already present in the ansatz to find the important excitations of higher order and to add them to the ansatz. The important feature of the method is that it systematically reduces the energy error with increasing ansatz size for a set of test molecules. {The main advantage of the proposed method is that the effort to increase the ansatz does not require any additional measurements on a quantum computer.}

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Wavelength Dependence of Activity-induced Photometric Variations for Young Cool Stars in Hyades

We investigate photometric variations due to stellar activity that induce systematic radial-velocity errors (so-called “jitter”) for the four targets in the Hyades open cluster observed by the K2 mission (EPIC 210721261, EPIC 210923016, EPIC 247122957, and EPIC 247783757). Applying Gaussian process regressions to the K2 light curves and the near-infrared (NIR) light curves observed with the IRSF 1.4 m telescope, we derive the wavelength dependences of the photometric signals due to stellar activity. To estimate the temporal variations in the photometric variability amplitudes between the two observation periods of K2 and IRSF, separated by more than 2 yr, we analyze a number of K2 targets in Hyades that have also been observed in Campaigns 4 and 13 and find a representative variation rate over 2 yr of 38% ± 71%. Taking this temporal variation into account, we constrain projected sizes and temperature contrast properties of the starspots in the stellar photosphere to be approximately 10% and 0.95%, respectively. These starspot properties can induce relatively large differences in the variability amplitude over different observational passbands, and we find that radial-velocity jitter may be more suppressed in the NIR than previously expected. Our result supports profits of ongoing exoplanet search projects that are attempting to detect or confirm young planets in open clusters via radial-velocity measurements in the NIR.

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Precise determination of the CKM matrix element $\left| V_{cb}\right|$ with $\bar B^0 \to D^{*\,+} \, \ell^- \, \bar ν_\ell$ decays with hadronic tagging at Belle

The precise determination of the CKM matrix element $\left| V_{cb}\right|$ is important for carrying out tests of the flavour sector of the Standard Model. In this article we present a preliminary analysis of the $\bar B^0 \to D^{*\,+} \, \ell^- \, \bar \nu_\ell$ decay mode and its charge conjugate, selected in events that contain a fully reconstructed $B$-meson, using 772 million $e^+ \, e^- \to \Upsilon(4S) \to B \bar B$ events recorded by the Belle detector at KEKB. Unfolded differential decay rates of four kinematic variables fully describing the $\bar B^0 \to D^{*\,+} \, \ell^- \, \bar \nu_\ell$ decay in the $B$-meson rest frame are presented. We measure the total branching fraction $\mathcal{B}( \bar B^0 \to D^{*\,+} \, \ell^- \, \bar \nu_\ell ) = \left(4.95 \pm 0.11 \pm 0.22 \right) \times 10^{-2}$, where the errors are statistical and systematic respectively. The value of $\left|V_{cb} \right|$ is determined to be $\left( 37.4 \pm 1.3 \right) \times 10^{-3}$. Both results are in good agreement with current world averages.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

OR14-V-Uncertainty-PD2La Uncertainty Quantification for Nuclear Safeguards and Nondestructive Assay Final Report

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Uncertainty quantification in application of the enrichment meter principle for nondestructive assay of special nuclear material

The various methods of nondestructive assay (NDA) of special nuclear material (SNM) have applications in nuclear nonproliferation, including detection and identification of illicit SNM at border crossings, and quantifying SNM at nuclear facilities for safeguards. No assay method is complete without “error bars,” which provide one way of expressing confidence in the assay result. Consequently, NDA specialists typically quantify total uncertainty in terms of “random” and “systematic” components, and then specify error bars for the total mass estimate in multiple items. Uncertainty quantification (UQ) for NDA has always been important, but it is recognized that greater rigor is needed and achievable using modern statistical methods. To this end, we describe the extent to which the guideline for expressing uncertainty in measurements (GUM) can be used for NDA. Also, we propose improvements over GUM for NDA by illustrating UQ challenges that it does not address, including calibration with errors in predictors, model error, and item-specific biases. A case study is presented using low-resolution NaI spectra and applying the enrichment meter principle to estimate the U-235 mass in an item. The case study illustrates how to update the current American Society for Testing and Materials guide for application of the enrichment meter principle using gamma spectra from a NaI detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Errors from Image Analysis

Presenting a systematic study of the standard analysis of rod-pinch radiographs for obtaining quantitative measurements of areal mass densities, and making suggestions for improving the methodology of obtaining quantitative information from radiographed objects.

Mathematics & Computing(97)↗

DOE OSTI2017

Limb Darkening and Planetary Transits: Testing Center-to-limb Intensity Variations and Limb-darkening Directly from Model Stellar Atmospheres

The transit method, employed by Microvariability and Oscillation of Stars ( MOST ), Kepler , and various ground-based surveys has enabled the characterization of extrasolar planets to unprecedented precision. These results are precise enough to begin to measure planet atmosphere composition, planetary oblateness, starspots, and other phenomena at the level of a few hundred parts per million. However, these results depend on our understanding of stellar limb darkening, that is, the intensity distribution across the stellar disk that is sequentially blocked as the planet transits. Typically, stellar limb darkening is assumed to be a simple parameterization with two coefficients that are derived from stellar atmosphere models or fit directly. In this work, we revisit this assumption and compute synthetic planetary-transit light curves directly from model stellar atmosphere center-to-limb intensity variations (CLIVs) using the plane-parallel Atlas and spherically symmetric SAtlas codes. We compare these light curves to those constructed using best-fit limb-darkening parameterizations. We find that adopting parametric stellar limb-darkening laws leads to systematic differences from the more geometrically realistic model stellar atmosphere CLIV of about 50–100 ppm at the transit center and up to 300 ppm at ingress/egress. While these errors are small, they are systematic, and they appear to limit the precision necessary to measure secondary effects. Our results may also have a significant impact on transit spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

A variational framework for residual-based adaptivity in neural PDE solvers and operator learning

Residual-based adaptive strategies are widely used in scientific machine learning yet remain largely heuristic. We introduce a variational framework that formalizes these methods through convex transformations of the residual, where different transformations correspond to distinct objective functionals. For instance, exponential weights target uniform error minimization, while linear weights recover quadratic error minimization. This perspective reveals adaptive weighting as a means of selecting sampling distributions that optimize a primal objective, directly linking discretization choices to error metrics. This principled approach yields three key benefits: it enables systematic design of adaptive schemes, reduces discretization error by lowering estimator variance, and enhances learning dynamics by improving gradient signal-to-noise ratio. Extending the framework to operator learning, we demonstrate substantial performance gains across diverse optimizers and architectures. Our results provide a theoretical perspective for residual-based adaptivity and establish a foundation for principled discretization and training.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Axial, scalar, and tensor charges of the nucleon from 2+1+1-flavor Lattice QCD

We present results for the isovector axial, scalar, and tensor charges 𝑔$^{𝑢−𝑑}_{𝐴}$, 𝑔$^{𝑢−𝑑}_{𝑆}$, and 𝑔$^{𝑢−𝑑}_{𝑇}$ of the nucleon needed to probe the Standard Model and novel physics. The axial charge is a fundamental parameter describing the weak interactions of nucleons. The scalar and tensor charges probe novel interactions at the TeV scale in neutron and nuclear 𝛽-decays, and the flavor-diagonal tensor charges 𝑔$^{𝑢}_{𝑇}$, 𝑔$^{𝑑}_{𝑇}$, and 𝑔$^{𝑠}_{𝑇}$ are needed to quantify the contribution of the quark electric dipole moment (EDM) to the neutron EDM. The lattice-QCD calculations were done using nine ensembles of gauge configurations generated by the MILC Collaboration using the highly improved staggered quarks action with 2+1+1 dynamical flavors. These ensembles span three lattice spacings 𝑎 ≈0.06,0.09, and 0.12 fm and light-quark masses corresponding to the pion masses 𝑀 𝜋 ≈ 135,225, and 315 MeV. High-statistics estimates on five ensembles using the all-mode-averaging method allow us to quantify all systematic uncertainties and perform a simultaneous extrapolation in the lattice spacing, lattice volume, and light-quark masses for the connected contributions. Our final estimates, in the $\overline{MS}$ scheme at 2 GeV, of the isovector charges are 𝑔$^{𝑢−𝑑}_{𝐴}$ = 1.195⁢(33)⁢(20), 𝑔$^{𝑢−𝑑}_{𝑆}$ = 0.97⁢(12)⁢(6), and 𝑔$^{𝑢−𝑑}_{𝑇}$ = 0.987⁢(51)⁢(20). The first error includes statistical and all systematic uncertainties except that due to the extrapolation Ansatz, which is given by the second error estimate. Combining our estimate for 𝑔$^{𝑢−𝑑}_{𝑆}$ with the difference of light quarks masses (𝑚 𝑑 − 𝑚 𝑢 ) QCD = 2.67⁢(35) MeV given by the Flavor Lattice Average Group, we obtain (𝑀 𝑁 − 𝑀 𝑃 ) QCD = 2.59⁢(49) MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Estimating redshift distributions using hierarchical logistic Gaussian processes

ABSTRACT This work uses hierarchical logistic Gaussian processes to infer true redshift distributions of samples of galaxies, through their cross-correlations with spatially overlapping spectroscopic samples. We demonstrate that this method can accurately estimate these redshift distributions in a fully Bayesian manner jointly with galaxy-dark matter bias models. We forecast how systematic biases in the redshift-dependent galaxy-dark matter bias model affect redshift inference. Using published galaxy-dark matter bias measurements from the Illustris simulation, we compare these systematic biases with the statistical error budget from a forecasted weak gravitational lensing measurement. If the redshift-dependent galaxy-dark matter bias model is mis-specified, redshift inference can be biased. This can propagate into relative biases in the weak lensing convergence power spectrum on the 10–30 per cent level. We, therefore, showcase a methodology to detect these sources of error using Bayesian model selection techniques. Furthermore, we discuss the improvements that can be gained from incorporating prior information from Bayesian template fitting into the model, both in redshift prediction accuracy and in the detection of systematic modelling biases.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

QProR: An Efficient Framework for Quantity-of-Interest Based Progressive Retrieval with Guaranteed Error Control

Scientific applications generate an unprecedented volume of data, overwhelming the network and file systems’ bandwidth and posing challenges for efficient and scalable data retrieval and analysis. Progressive data compression offers a promising solution by enabling on-demand retrieval at reduced size. However, existing progressive methods either fail to bound the errors in essential quantities of interest (QoIs) derived from raw data or suffer from suboptimal retrieval efficiency. In this work, we propose QProR, an efficient QoI-based progressive framework that optimizes progressive retrieval for target QoIs. Our key contributions include: (1) a systematic framework that integrates error-controlled lossy compressors with bitplane encoding while decoupling the two processes for high flexibility and adaptability; (2) a novel weighted bitplane encoding method which incorperates QoI knowledge into data refactoring to enhance retrieval efficiency; (3) an optimized retrieval strategy that accounts for the varying impacts of different variables on multivariate QoIs; (4) comprehensive evaluations using six real-world datasets from multiple scientific applications and thorough comparisons against state of the arts. Experimental results demonstrate that QProR achieves up to 80.38% reduction in the retrieval size under the same requested QoI error tolerance, when compared with the best-performing existing methods. When transferring 384 GB of scientific data to remote sites, QProR delivers up to 1.68 × speedup in the end-to-end data transfer performance.

Li, Wenbo [University of Kentucky]↗

DOE OSTI2013

Measurement of baryon acoustic oscillations in the Lyman-α forest fluctuations in BOSS data release 9

We use the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 9 (DR9) to detect and measure the position of the Baryonic Acoustic Oscillation (BAO) feature in the three-dimensional correlation function in the Lyman-α flux fluctuations at a redshift z{sub eff} = 2.4. The feature is clearly detected at significance between 3 and 5 sigma (depending on the broadband model and method of error covariance matrix estimation) and is consistent with predictions of the standard ΛCDM model. We assess the biases in our method, stability of the error covariance matrix and possible systematic effects. We fit the resulting correlation function with several models that decouple the broadband and acoustic scale information. For an isotropic dilation factor, we measure 100 × (α{sub iso} − 1) = −1.6{sup +2.0+4.3+7.4}{sub −2.0−4.1−6.8} (stat.) ±1.0 (syst.) (multiple statistical errors denote 1,2 and 3 sigma confidence limits) with respect to the acoustic scale in the fiducial cosmological model (flat ΛCDM with Ω{sub m} = 0.27, h = 0.7). When fitting separately for the radial and transversal dilation factors we find marginalised constraints 100 × (α{sub ||} − 1) = −1.3{sup +3.5+7.6+12.3}{sub −3.3−6.7−10.2} (stat.) ±2.0 (syst.) and 100 × (α{sub p}erpendicular − 1) = −2.2{sup +7.4+17}{sub −7.1−15} (stat.) ±3.0 (syst.). The dilation factor measurements are significantly correlated with cross-correlation coefficient of ∼ −0.55. Errors become significantly non-Gaussian for deviations over 3 standard deviations from best fit value. Because of the data cuts and analysis method, these measurements give tighter constraints than a previous BAO analysis of the BOSS DR9 Lyman-α sample, providing an important consistency test of the standard cosmological model in a new redshift regime.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Estimating uncertainties in statistics computed from direct numerical simulation

Rigorous assessment of uncertainty is crucial to the utility of direct numerical simulation (DNS) results. Uncertainties in the computed statistics arise from two sources: finite statistical sampling and the discretization of the Navier–Stokes equations. Due to the presence of non-trivial sampling error, standard techniques for estimating discretization error (such as Richardson extrapolation) fail or are unreliable. This work provides a systematic and unified approach for estimating these errors. First, a sampling error estimator that accounts for correlation in the input data is developed. Then, this sampling error estimate is used as part of a Bayesian extension of Richardson extrapolation in order to characterize the discretization error. These methods are tested using the Lorenz equations and are shown to perform well. These techniques are then used to investigate the sampling and discretization errors in the DNS of a wall-bounded turbulent flow at Reτ ≈ 180. Both small (Lx/δ × Lz/δ = 4π × 2π) and large (Lx/δ × Lz/δ = 12π × 4π) domain sizes are investigated. For each case, a sequence of meshes was generated by first designing a “nominal” mesh using standard heuristics for wall-bounded simulations. These nominal meshes were then coarsened to generate a sequence of grid resolutions appropriate for the Bayesian Richardson extrapolation method. In addition, the small box case is computationally inexpensive enough to allow simulation on a finer mesh, enabling the results of the extrapolation to be validated in a weak sense. For both cases, it is found that while the sampling uncertainty is large enough to make the order of accuracy difficult to determine, the estimated discretization errors are quite small. This indicates that the commonly used heuristics provide adequate resolution for this class of problems. However, it is also found that, for some quantities, the discretization error is not small relative to sampling error, indicating that the conventional wisdom that sampling error dominates discretization error for this class of simulations needs to be reevaluated.

Oliver, Todd A.↗

DOE OSTI2016

Robustness Recipes for Minimax Robust Optimization in Intensity Modulated Proton Therapy for Oropharyngeal Cancer Patients

Purpose: We aimed to derive a “robustness recipe” giving the range robustness (RR) and setup robustness (SR) settings (ie, the error values) that ensure adequate clinical target volume (CTV) coverage in oropharyngeal cancer patients for given gaussian distributions of systematic setup, random setup, and range errors (characterized by standard deviations of Σ, σ, and ρ, respectively) when used in minimax worst-case robust intensity modulated proton therapy (IMPT) optimization. Methods and Materials: For the analysis, contoured computed tomography (CT) scans of 9 unilateral and 9 bilateral patients were used. An IMPT plan was considered robust if, for at least 98% of the simulated fractionated treatments, 98% of the CTV received 95% or more of the prescribed dose. For fast assessment of the CTV coverage for given error distributions (ie, different values of Σ, σ, and ρ), polynomial chaos methods were used. Separate recipes were derived for the unilateral and bilateral cases using one patient from each group, and all 18 patients were included in the validation of the recipes. Results: Treatment plans for bilateral cases are intrinsically more robust than those for unilateral cases. The required RR only depends on the ρ, and SR can be fitted by second-order polynomials in Σ and σ. The formulas for the derived robustness recipes are as follows: Unilateral patients need SR = −0.15Σ{sup 2} + 0.27σ{sup 2} + 1.85Σ − 0.06σ + 1.22 and RR=3% for ρ = 1% and ρ = 2%; bilateral patients need SR = −0.07Σ{sup 2} + 0.19σ{sup 2} + 1.34Σ − 0.07σ + 1.17 and RR=3% and 4% for ρ = 1% and 2%, respectively. For the recipe validation, 2 plans were generated for each of the 18 patients corresponding to Σ = σ = 1.5 mm and ρ = 0% and 2%. Thirty-four plans had adequate CTV coverage in 98% or more of the simulated fractionated treatments; the remaining 2 had adequate coverage in 97.8% and 97.9%. Conclusions: Robustness recipes were derived that can be used in minimax robust optimization of IMPT treatment plans to ensure adequate CTV coverage for oropharyngeal cancer patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗