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DOE OSTI2020

A Comprehensive Monte Carlo Framework for Jet-Quenching

This article presents the motivation for developing a comprehensive modeling framework in which different models and parameter inputs can be compared and evaluated for a large range of jet-quenching observables measured in relativistic heavy-ion collisions at RHIC and the LHC. Here, the concept of a framework is discussed within the context of recent efforts by the JET Collaboration, the authors of JEWEL, and the JETSCAPE collaborations. The framework ingredients for each of these approaches is presented with a sample of important results from each. The role of advanced statistical tools in comparing models to data is also discussed, along with the need for a more detailed accounting of correlated errors in experimental results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Verifying and Validating Simulation Models

This presentation is a high-level discussion of the Verification and Validation (V&V) of computational models. Definitions of V&V are given to emphasize that “validation” is never performed in a vacuum; it accounts, instead, for the current state-of-knowledge in the discipline considered. In particular comparisons between physical measurements and numerical predictions should account for their respective sources of uncertainty. The differences between error (bias), aleatoric uncertainty (randomness) and epistemic uncertainty (ignorance, lack-of- knowledge) are briefly discussed. Four types of uncertainty in physics and engineering are discussed: 1) experimental variability, 2) variability and randomness, 3) numerical uncertainty and 4) model-form uncertainty. Statistical sampling methods are available to propagate, and analyze, variability and randomness. Numerical uncertainty originates from the truncation error introduced by the discretization of partial differential equations in time and space. Model-form uncertainty is introduced by assumptions often formulated to render a complex problem more tractable and amenable to modeling and simulation. The discussion concludes with high-level guidance to assess the “credibility” of numerical simulations, which stems from the level of rigor with which these various sources of uncertainty are assessed and quantified.

Mathematics & Computing(97)↗

DOE OSTI2023

Better Than Worst-Case Decoding for Quantum Error Correction

The overheads of classical decoding for quantum error correction in cryogenic quantum systems grow rapidly with the number of logical qubits and their correction code distance. Decoding at room temperature is bottlenecked by refrigerator I/O bandwidth while cryogenic on-chip decoding is limited by area/power/thermal budget. To overcome these overheads, we are motivated by the observation that in the common case (over 90% of the time), error correction 'syndromes' are fairly trivial with high redundancy / sparsity, since the error correction codes are over-provisioned to be able to correct for uncommon worst-case complex scenarios (to ensure substantially low logical error rates). If suitably exploited, these trivial scenarios can be handled with insignificant overhead, thereby alleviating any bottlenecks towards handling the worst-case scenarios by state-of-the-art means. Here, we propose Better Than Worst-Case Decoding for Quantum Error Correction, targeting cryogenic quantum systems and Surface Code, consisting of: On-chip Clique Decoder: An extremely lightweight decoder for correcting trivial common-case errors, designed for the cryogenic domain. The decoder is implemented and evaluated for SFQ logic. Statistical Off-chip Bandwidth Allocation: A statistical confidence-based technique for allocation of off-chip decoding bandwidth, to efficiently handle the rare complex decodes that are not covered by the Clique Decoder. Decode-Overflow Execution Stalling: A method to stall circuit execution, for the worst-case scenarios in which the provisioned off-chip bandwidth is insufficient to complete all requested off-chip decodes. In all, BTWC decoding achieves 70-99+% off-chip bandwidth elimination across a range of logical and physical error rates, without significantly sacrificing the accuracy of a state-of-the-art off-chip decoder. Further, it achieves 10-1000x bandwidth reduction over prior bandwidth reduction techniques, as well as 15-37x resource overhead reduction compared to prior on-chip decoding.

cryogenic optimization↗

DOE OSTI2015

Quantum annealing correction for random Ising problems

Here, we demonstrate that the performance of a quantum annealer on hard random Ising optimization problems can be substantially improved using quantum annealing correction (QAC). Our error correction strategy is tailored to the D-Wave Two device. We find that QAC provides a statistically significant enhancement in the performance of the device over a classical repetition code, improving as a function of problem size as well as hardness. Moreover, QAC provides a mechanism for overcoming the precision limit of the device, in addition to correcting calibration errors. Performance is robust even to missing qubits. We present evidence for a constructive role played by quantum effects in our experiments by contrasting the experimental results with the predictions of a classical model of the device. Our work demonstrates the importance of error correction in appropriately determining the performance of quantum annealers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

An Error-Entropy Minimization Algorithm for Tracking Control of Nonlinear Stochastic Systems with Non-Gaussian Variables

This paper presents an error-entropy minimization tracking control algorithm for a class of dynamic stochastic system. The system is represented by a set of time-varying discrete nonlinear equations with non-Gaussian stochastic input, where the statistical properties of stochastic input are unknown. By using Parzen windowing with Gaussian kernel to estimate the probability densities of errors, recursive algorithms are then proposed to design the controller such that the tracking error can be minimized. The performance of the error-entropy minimization criterion is compared with the mean-square-error minimization in the simulation results.

Entropy↗

DOE OSTI2017

Computing the binding affinity of a ligand buried deep inside a protein with the hybrid steered molecular dynamics

Computing the ligand-protein binding affinity (or the Gibbs free energy) with chemical accuracy has long been a challenge for which many methods/approaches have been developed and refined with various successful applications. False positives and, even more harmful, false negatives have been and still are a common occurrence in practical applications. Inevitable in all approaches are the errors in the force field parameters we obtain from quantum mechanical computation and/or empirical fittings for the intra- and inter-molecular interactions. These errors propagate to the final results of the computed binding affinities even if we were able to perfectly implement the statistical mechanics of all the processes relevant to a given problem. And they are actually amplified to various degrees even in the mature, sophisticated computational approaches. In particular, the free energy perturbation (alchemical) approaches amplify the errors in the force field parameters because they rely on extracting the small differences between similarly large numbers. In this paper, we develop a hybrid steered molecular dynamics (hSMD) approach to the difficult binding problems of a ligand buried deep inside a protein. Sampling the transition along a physical (not alchemical) dissociation path of opening up the binding cavity- -pulling out the ligand- -closing back the cavity, we can avoid the problem of error amplifications by not relying on small differences between similar numbers. We tested this new form of hSMD on retinol inside cellular retinol-binding protein 1 and three cases of a ligand (a benzylacetate, a 2-nitrothiophene, and a benzene) inside a T4 lysozyme L99A/M102Q(H) double mutant. In all cases, we obtained binding free energies in close agreement with the experimentally measured values. This indicates that the force field parameters we employed are accurate and that hSMD (a brute force, unsophisticated approach) is free from the problem of error amplification suffered by many sophisticated approaches in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Enhanced accuracy through ensembling of randomly initialized auto-regressive models for dynamical systems

Computational mechanics simulations using traditional finite element methods (FEM) require prohibitively expensive computational resources for real-time engineering applications, design optimization, and digital twin implementations. While machine learning (ML) surrogate models offer significant computational speedups, autoregressive ML models for time-dependent mechanical systems suffer from error accumulation that compromises long-term prediction reliability - a critical concern for engineering applications where accuracy over extended time horizons is essential for safety and performance assessments. Here, we propose a deep ensemble framework specifically designed to address this challenge in computational mechanics applications, where multiple ML surrogate models with random weight initializations are trained in parallel and their predictions aggregated during inference. This approach leverages statistical diversity to maximize information gain from a fixed set of training data and to mitigate error propagation, while maintaining the computational efficiency that makes ML surrogates attractive for engineering practice. We validate the framework on three representative problems spanning critical areas of computational mechanics: stress field evolution in heterogeneous microstructures under complex loading (relevant to advanced materials design and composite analysis), planetary-scale shallow water dynamics (applicable to environmental and geotechnical engineering), and Gray-Scott reaction-diffusion systems (relevant to mass transport and chemical process engineering). Across all test cases, the ensemble approach demonstrates consistent error reduction of 15-33% compared to individual models. The codes for this work are available on GitHub (https://github.com/Graham-Brady-Research-Group/AutoregressiveEnsemble_SpatioTemporal_Evolution).

autoregressive prediction↗

DOE OSTI2019

Quantitative Uncertainty Analysis for Diffraction

Current software uses a least squares statistical method. For each model parameter, current software yields a point estimate and estimated standard error for each point estimate. In contrast, we have employed a Bayesian approach with sampling algorithm to provide a full posterior probability density function on each model parameter. This yields a different type of solution (probabilistic) with better fidelity. The Quantitative Uncertainty Analysis for Diffraction (QUAD) package returns a matrix of affect model parameters as a function of iteration through the MCMC analysis. QUAD is a Python code that allows for analysis of X-ray and neutron diffraction data to infer the structure of materials with quantifiable certainty. The code uses Bayesian statistics and Markov chain sampling algorithms to create posterior probability distributions on all material structure parameters that are modeled by a researcher. The statistical packages use the open source GSASII project as a library to calculate model diffraction patterns.

Fancher, ChristopherM↗

DOE OSTI2013

Theory of particle detection and multiplicity counting with dead time effects

The subject of this paper is the investigation of the effect of the dead time on the statistics of the particle detection process. A theoretical treatment is provided with the application of the methods of renewal theory. The detector efficiency and various types of the dead time are accounted for. Exact analytical results are derived for the probability distribution functions, the expectations and the variances of the number of detected particles. Explicit solutions are given for a few representative cases. The results should serve for the evaluation of the measurements in view of the dead time correction effects for the higher moments of the detector counts. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Case studies in bias reduction and inference for electronic health record data with selection bias and phenotype misclassification

Electronic health records (EHR) are not designed for population‐based research, but they provide easy and quick access to longitudinal health information for a large number of individuals. Many statistical methods have been proposed to account for selection bias, missing data, phenotyping errors, or other problems that arise in EHR data analysis. However, addressing multiple sources of bias simultaneously is challenging. We developed a methodological framework (R package, SAMBA ) for jointly handling both selection bias and phenotype misclassification in the EHR setting that leverages external data sources. These methods assume factors related to selection and misclassification are fully observed, but these factors may be poorly understood and partially observed in practice. As a follow‐up to the methodological work, we demonstrate how to apply these methods for two real‐world case studies, and we evaluate their performance. In both examples, we use individual patient‐level data collected through the University of Michigan Health System and various external population‐based data sources. In case study (a), we explore the impact of these methods on estimated associations between gender and cancer diagnosis. In case study (b), we compare corrected associations between previously identified genetic loci and age‐related macular degeneration with gold standard external summary estimates. These case studies illustrate how to utilize diverse auxiliary information to achieve less biased inference in EHR‐based research.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Exploiting Molecular Weight Distribution Shape to Tune Domain Spacing in Block Copolymer Thin Films

We report a method for tuning the domain spacing ( D sp ) of self-assembled block copolymer thin films of poly(styrene-block-methyl methacrylate) (PS- b -PMMA) over a large range of lamellar periods. By modifying the molecular weight distribution (MWD) shape (including both the breadth and skew) of the PS block via temporal control of polymer chain initiation in anionic polymerization, we observe increases of up to 41% in D sp for polymers with the same overall molecular weight ( M n ≈ 125 kg mol –1 ) without significantly changing the overall morphology or chemical composition of the final material. In conjunction with our experimental efforts, we have utilized concepts from population statistics and least-squares analysis to develop a model for predicting D sp based on the first three moments of the MWDs. This statistical model reproduces experimental D sp values with high fidelity (with mean absolute errors of 1.2 nm or 1.8%) and provides novel physical insight into the individual and collective roles played by the MWD moments in determining this property of interest. As a result, this work demonstrates that both MWD breadth and skew have a profound influence over D sp , thereby providing an experimental and conceptual platform for exploiting MWD shape as a simple and modular handle for fine-tuning D sp in block copolymer thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Comparison of modular analytical wake models to the Lillgrund wind plant

Efficient and accurate wake models are required for wind plant performance modeling and the suite of engineering processes that support wind plant layout, control, and monitoring. Although many analytical and engineering wake models with low computational costs have been proposed, their ability to represent the power production of large wind plants in a wide range of atmospheric conditions is not completely understood. The following validation study reviews the underlying theory for analytical wake models, outlines quality control procedures for observational data, and compares model results with observational data from the Lillgrund Wind Plant. Lillgrund makes a valuable case study for wake modeling because of its regular arrangement and the relatively close spacing of constituent wind turbines, which lead to regular and significant wake interactions within the wind plant and the development of deep array flow conditions. Formulations for the velocity deficit, wake-added turbulence, and wake superposition methods are considered in a modular sense, yielding many possible configurations to represent wind turbine wakes, of which seven are examined in detail. Velocity deficit models that account for flow conditions in the near wake are better able to reproduce power production for wind turbines in the transitional region of the wind plant, where wind turbines experience as many as five wakes from upstream turbines. Finally, in the deep array, where power production reaches asymptotic values and wake statistics become quasi-periodic, wake superposition schemes become the largest driver in error reduction; using the linear or maximum wake superposition methods can reduce the relative root mean square error by as much as 40% in the deep array.

17 WIND ENERGY↗

DOE OSTI2025

Quantifying and simulating the weather forecast uncertainty for advanced building control

Weather forecast uncertainty is unavoidable despite technological advancements. Accurately quantifying and modelling this uncertainty is essential for developing and comparing advanced building controllers. In this study, we present a structured approach using a first-order autoregressive model (AR(1)) to model uncertainty in ambient temperature and global solar irradiation (GHI) forecasts. We analyzed weather data from four cities and employed Jensen–Shannon divergence (JSD) to evaluate the similarity between synthetic and actual forecast errors. The average JSD values for temperature are 0.027 (Berkeley), 0.021 (Leuven), 0.018 (Berlin), and 0.008 (Oslo), and for GHI, the average JSD values are 0.016 (Berkeley), 0.058 (Leuven), and 0.013 (Berlin). The low JSD values indicate a high similarity between the synthetic and real forecast error distributions. Further, our approach successfully generates synthetic weather forecasts that mirror the statistical properties of actual forecasts. The implementation of our method for uncertain forecast generation is being added to the BOPTEST framework.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Improved lattice computation of proton decay matrix elements

In this paper, we present an improved result for the lattice computation of the proton decay matrix elements in N f = 2 + 1 QCD. In this study, by adopting the error reduction technique of all-mode-averaging, a significant improvement of the statistical accuracy is achieved for the relevant form factor of proton (and also neutron) decay on the gauge ensemble of N f = 2 + 1 domain-wall fermions with m π = 0.34 – 0.69 GeV on a 2.7 fm 3 lattice, as used in our previous work. We improve the total accuracy of matrix elements to 10–15% from 30–40% for p → πe + or from 20–40% for p → K$\bar{ν}$. The accuracy of the low-energy constants α and β in the leading-order baryon chiral perturbation theory (BChPT) of proton decay are also improved. The relevant form factors of p → π estimated through the “direct” lattice calculation from the three-point function appear to be 1.4 times smaller than those from the “indirect” method using BChPT with α and β . It turns out that the utilization of our result will provide a factor 2–3 larger proton partial lifetime than that obtained using BChPT. Lastly, we also discuss the use of these parameters in a dark matter model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Forecasting longitudinal changes in oropharyngeal tumor morphology throughout the course of head and neck radiation therapy

Purpose: To create models that forecast longitudinal trends in changing tumor morphology and to evaluate and compare their predictive potential throughout the course of radiation therapy. Methods: Two morphology feature vectors were used to describe 35 gross tumor volumes (GTVs) throughout the course of intensity-modulated radiation therapy for oropharyngeal tumors. The feature vectors comprised the coordinates of the GTV centroids and a description of GTV shape using either interlandmark distances or a spherical harmonic decomposition of these distances. The change in the morphology feature vector observed at 33 time points throughout the course of treatment was described using static, linear, and mean models. Models were adjusted at 0, 1, 2, 3, or 5 different time points (adjustment points) to improve prediction accuracy. The potential of these models to forecast GTV morphology was evaluated using leave-one-out cross-validation, and the accuracy of the models was compared using Wilcoxon signed-rank tests. Results: Adding a single adjustment point to the static model without any adjustment points decreased the median error in forecasting the position of GTV surface landmarks by the largest amount (1.2 mm). Additional adjustment points further decreased the forecast error by about 0.4 mm each. Selection of the linear model decreased the forecast error for both the distance-based and spherical harmonic morphology descriptors (0.2 mm), while the mean model decreased the forecast error for the distance-based descriptor only (0.2 mm). The magnitude and statistical significance of these improvements decreased with each additional adjustment point, and the effect from model selection was not as large as that from adding the initial points. Conclusions: The authors present models that anticipate longitudinal changes in tumor morphology using various models and model adjustment schemes. The accuracy of these models depended on their form, and the utility of these models includes the characterization of patient-specific response with implications for treatment management and research study design.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Elimination LArTPC Simulation Uncertainty

Liquid Argon Time Projection Chambers (LArTPC) are essential for detecting muons and neutrinos by capturing electrons released during particle collisions, which drift toward wire planes under an electric field and induce currents measured to reconstruct particle paths. However, LArTPCs face challenges from effects such as electron-ion recombination, electron diffusion, and electron attenuation, complicating data simulation. The Short Baseline Neutrino (SNB) detector aims to measure neutrinos before oscillation occurs. To bridge the gap between simulation and actual data, we propose modifying the amplitude and width of signals on the TPC wires, addressing uncertainties by adjusting signal characteristics to better match observed data. A Gaussian fit to current waveforms produces hits with associated charge and width, and by comparing data and simulated values, discrepancies highlight areas where the model fails. Initial results indicate the current modification algorithm may increase divergence between simulation and data, necessitating further refinement. A discovered bug in the WireModMakeHist_plug.cpp file, which incorrectly computed simulation and data ratios, underscores the need for precise algorithm adjustments. Future work involves correcting code errors, fine-tuning the model, and conducting multiple simulation runs to enhance statistical confidence and reduce uncertainties, ultimately aiming for accurate LArTPC operation and reliable neutrino detection.

Mkrtchyan, Ka'ren↗

DOE OSTI2026

Enhancing segmentation fairness through curriculum learning and progressive loss: a centralized and federated perspective on radiograph analysis

Bias in medical image segmentation can lead to unequal performance across demographic subgroups, raising concerns about fairness and reliability in clinical AI systems. While deep learning models have achieved high segmentation accuracy, ensuring equitable performance across race and gender remains a significant challenge, particularly in privacy-sensitive healthcare environments. This study investigates fairness-aware medical image segmentation for hip and knee radiographs using deep learning models evaluated in both centralized and Federated Learning (FL) settings. We introduce Curriculum Learning (CL) strategies and Progressive Loss (PL) functions to regulate sample difficulty during training. In addition, we propose two novel fairness-oriented federated learning algorithms, Federated Intersection over Union (FedIoU) and Federated Intersection over Union with Outlier Analysis (FedIoUoutlier). Experiments are conducted using multiple segmentation backbones and simulated multi-site data partitions derived from the Osteoarthritis Initiative dataset. Model performance is evaluated using Intersection over Union (IoU), IoU standard deviation, Skewed Error Ratio (SER), and Min-Max Disparity across race and gender subgroups. Statistical significance was verified using paired t-tests to compare per-sample IoU performance against baseline configurations. Across both hip and knee segmentation tasks, curriculum learning and progressive loss strategies consistently improved segmentation accuracy and reduced demographic performance disparities in centralized training. In federated settings, fairness-aware aggregation further enhanced performance. Notably, FedIoUoutlier combined with balanced curriculum learning and tiered progressive loss achieved the highest mean IoU while yielding the lowest SER and Min-Max Disparity, indicating improved fairness without sacrificing accuracy. In several configurations, federated models matched or exceeded the performance of optimized centralized models, with statistically significant improvements in per-sample IoU over baseline configurations. The results demonstrate that structured training strategies and fairness-aware federated aggregation can jointly improve accuracy, stability, and demographic fairness in medical image segmentation. By integrating curriculum learning, progressive loss, and novel FL algorithms, this work provides a practical pathway toward equitable and privacy-preserving AI systems for medical imaging.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Measuring the Properties of Dark Energy with Photometrically Classified Pan-STARRS Supernovae. I. Systematic Uncertainty from Core-collapse Supernova Contamination

The Pan-STARRS (PS1) Medium Deep Survey discovered over 5000 likely supernovae (SNe) but obtained spectral classifications for just 10% of its SN candidates. We measured spectroscopic host galaxy redshifts for 3147 of these likely SNe and estimate that ∼1000 are Type Ia SNe (SNe Ia) with light-curve quality sufficient for a cosmological analysis. We use these data with simulations to determine the impact of core-collapse SN (CC SN) contamination on measurements of the dark energy equation of state parameter, w. Using the method of Bayesian Estimation Applied to Multiple Species (BEAMS), distances to SNe Ia and the contaminating CC SN distribution are simultaneously determined. We test light-curve-based SN classification priors for BEAMS as well as a new classification method that relies upon host galaxy spectra and the association of SN type with host type. By testing several SN classification methods and CC SN parameterizations on large SN simulations, we estimate that CC SN contamination gives a systematic error on w (σ{sub w}{sup CC}) of 0.014, 29% of the statistical uncertainty. Our best method gives σ{sub w}{sup CC}=0.004, just 8% of the statistical uncertainty, but could be affected by incomplete knowledge of the CC SN distribution. This method determines the SALT2 color and shape coefficients, α and β, with ∼3% bias. However, we find that some variants require α and β to be fixed to known values for BEAMS to yield accurate measurements of w. Finally, the inferred abundance of bright CC SNe in our sample is greater than expected based on measured CC SN rates and luminosity functions.

79 ASTRONOMY AND ASTROPHYSICS↗