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DOE OSTI2024

Direct quarkonium production in DIS from a joint CGC and NRQCD framework

We compute the differential cross section for direct quarkonium production in high-energy electron-nucleus collisions at small 𝑥. Our computation is performed within the nonrelativistic QCD factorization formalism that separates the calculation into short distance coefficients and long distance matrix elements that depend on the color and spin of the state. We obtain the short distance coefficients of the production of the heavy quark pair within the framework of the color glass condensate effective field theory, which resums coherent multiple interactions of the heavy quark pair with the nucleus to all orders. Our results are expressed as the convolution of perturbatively calculable functions with multipoint lightlike Wilson line correlators. In the correlation limit, we establish the correspondence between our color glass condensate formulation with calculations employing the transverse momentum dependent (TMD) framework. We extend this correspondence by resumming kinematic power corrections within the improved TMD framework, which interpolates between the TMD formalism and 𝑘 ⊥ -factorization formalism. We present a detailed numerical analysis, focusing on 𝐽/𝜓 production in the kinematics accessible at the future Electron-Ion Collider, highlighting the importance of genuine higher-order saturation contributions when the electron collides with a large nucleus. Our results are also valid in the photoproduction limit where we expect the largest contribution from genuine higher-order saturation contributions which could be accessed in ultraperipheral collisions of relativistic heavy ions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

An Efficient Storage-Driven Machine Learning Model for Performance in the Era of Multimodal Scientific Data

Scientific workflows are increasingly relying on machine learning (ML), simulation, and hybrid techniques to predict, understand, and optimize the behavior of complex experiments. High-performance computing has greatly improved researchers’ ability to acquire diverse data modalities in these workflows. Recent studies suggest that the performance of machine learning models can be improved by integrating data from various sources. Unfortunately, these workloads pose unprecedent pressure on the network storage to meet the demands associated with accessing these multimodal data. To mitigate the impact of intensive IO, we propose a solution that utilizes a multi-tier High-Performance Computing (HPC) distributed storage and data processing framework, placing computation where the data resides for better performance. By adopting this project, the scientific community will gain new opportunities to explore multimodal storage-driven possibilities, integrating multiple scientific data sources with advanced streaming frameworks. Additionally, our framework effectively utilizes computing resources and bridges the gaps identified by HPC experts. Our proposed approach tackles scalability and persistence challenges by leveraging native persistency, which has posed difficulties in traditional approaches. Furthermore, we seek to enhance fault-tolerance and load-balance of computations by leveraging real-time streaming in diverse scientific computing environments, thereby propelling advanced scientific computing research into the next generation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Subject-specific modeling framework for particle deposition using computational fluid dynamics

Quantifying particle deposition and dose in the respiratory tract requires a physiologically realistic representation and reproducible computational workflows. However, existing modeling frameworks, such as the International Commission on Radiological Protection (ICRP) compartmental models and the Multiple Path Particle Dosimetry (MPPD) tool, lack detailed deposition profiles and subject-specific capabilities. The combination of advances in computer vision algorithms applied to the respiratory tract and Computational Fluid and Particle Dynamics (CFPD) allows high-fidelity simulations of particle behavior in anatomically accurate geometries derived from individual CT scans. The segmentation, preprocessing, and file preparation task for a CFPD simulation was often time-consuming, and no prior studies to-date have yet presented a fully automated framework. This work presents a fully automated workflow to obtain individualized particle deposition profiles in the human respiratory tract. The pipeline starts with segmenting upper and lower airway geometries using morphological and deep learning-based methods, generating three-dimensional (3D) models from CT imaging data. Next, a series of algorithms are presented to quality check and prepare the 3D geometry for a CFD or CFPD simulation. The preprocessing step includes correcting geometric artifacts, enforcing a physically consistent mesh, and automatically identifying and capping multiple outlets, which is required for CFD/CFPD simulations. These processed models are then input into open-source (OpenFOAM) or commercial (StarCCM+) CFD solvers, where flow and transient particle transport equations — including turbulence and particle–wall interactions are solved under realistic breathing conditions. Finally, the resulting particle deposition profiles can be integrated with Monte Carlo radiation transport codes and state-of-the-art computational phantoms to assess organ-specific absorbed doses in scenarios of radioactive aerosol inhalation. The presented work streamlines respiratory tract segmentation, preprocessing for CFD/CFPD simulations, and integration with dose assessment workflows, reducing manual intervention and improving access to high-fidelity, subject-specific modeling. The high precision in predicted particle deposition and dose distributions can improve personalized treatment strategies in respiratory medicine and refine dose estimates for radiation protection.

AI↗

DOE OSTI2025

The neurobench framework for benchmarking neuromorphic computing algorithms and systems

Neuromorphic computing shows promise for advancing computing efficiency and capabilities of AI applications using brain-inspired principles. However, the neuromorphic research field currently lacks standardized benchmarks, making it difficult to accurately measure technological advancements, compare performance with conventional methods, and identify promising future research directions. This article presents NeuroBench, a benchmark framework for neuromorphic algorithms and systems, which is collaboratively designed from an open community of researchers across industry and academia. NeuroBench introduces a common set of tools and systematic methodology for inclusive benchmark measurement, delivering an objective reference framework for quantifying neuromorphic approaches in both hardware-independent and hardware-dependent settings. For latest project updates, visit the project website (neurobench.ai).

Yik, Jason [Harvard Univ., Cambridge, MA (United S↗

DOE OSTI2026

Real-time estimators for scattering observables: A full account of finite-volume errors for quantum simulation

The real-time correlators of quantum field theories can be directly probed through new approaches to simulation, such as quantum computing and tensor networks. This provides a new framework for computing scattering observables in lattice formulations of strongly interacting theories, such as lattice quantum chromodynamics. In this paper, we prove that the proposal of real-time estimators of scattering observables is universally applicable to all scattering observables of gapped quantum field theories. All finite-volume errors are exponentially suppressed, and the rate of this suppression is controlled by the regulator considered, namely, a displacement of the spectrum of the theory into the complex plane. A partial restoration of Lorentz symmetry by averaging over different boosts gives an additional suppression of finite volume errors. Our results also apply to the simulation of wave packet scattering, where a similar averaging is performed to construct the wave packets that regulate the finite volume effects. This result represents a necessary key step toward determining a broad class of scattering observables via quantum computing that are currently inaccessible via classical computing. Such observables are relevant for various applications, including hadron spectroscopy, hadron structure, and precision tests of the Standard Model. We also comment on potential applications of our results to traditional computational schemes.

Burbano, Ivan M. [University of California, Berkel↗

DOE OSTI2024

An Evaluation of The Dynamic Physical Security Risk Assessment Methodology for Fleet-Wide Applications

The requirements for U.S. nuclear power plants to maintain a large onsite physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This integrated process for physical security analysis is named Modeling and Analysis for Safety Security using Dynamic EMRALD Framework (MASS-DEF). This document provides an update on the progress in applying the MASS-DEF process to an operating commercial nuclear power plant as well as additional industry feedback regarding use of the tool for other physical security risk-informed topics. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, and integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5 or MAAP. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report is an update the progress of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report also provides an update to the procedural guidance for the MASS-DEF process and an overview of the generic models available for use by utilities. This report does not contain any plant’s sensitive information and/or safeguards information. This study’s purpose was to verify that the results achieved using generic models are similar to actual plant results and refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Generative Thermodynamic Computing

Here, we introduce a generative modeling framework for thermodynamic computing, in which structured data are synthesized from noise by the natural time evolution of a physical system governed by Langevin dynamics. While conventional diffusion models use neural networks to perform denoising, here the information needed to generate structure from noise is encoded by the dynamics of a thermodynamic system. Training proceeds by maximizing the probability with which the computer generates the reverse of a noising trajectory, which ensures that the computer generates data with minimal heat emission. We demonstrate this framework within a digital simulation of a thermodynamic computer. If realized in analog hardware, such a system would function as a generative model that produces structured samples without the need for artificially injected noise or active control of denoising.

Whitelam, Stephen [Lawrence Berkeley National Labo↗

DOE OSTI2025

CGSim: A Simulation Framework for Large Scale Distributed Computing Environment

Large-scale distributed computing infrastructures such as the Worldwide LHC Computing Grid (WLCG) require comprehensive simulation tools for evaluating performance, testing new algorithms, and optimizing resource allocation strategies. However, existing simulators suffer from limited scalability, hardwired algorithms, lack of real-time monitoring, and inability to generate datasets suitable for modern machine learning approaches. We present CGSim, a simulation framework for large-scale distributed computing environments that addresses these limitations. Built upon the validated SimGrid simulation framework, CGSim provides high-level abstractions for modeling heterogeneous grid environments while maintaining accuracy and scalability. Key features include a modular plugin mechanism for testing custom workflow scheduling and data movement policies, interactive real-time visualization dashboards, and automatic generation of event-level datasets suitable for AI-assisted performance modeling. We demonstrate CGSim’s capabilities through a comprehensive evaluation using production ATLAS PanDA workloads, showing significant calibration accuracy improvements across WLCG computing sites. Scalability experiments show near-linear scaling for multi-site simulations, with distributed workloads achieving 6 × better performance compared to single-site execution. The framework enables researchers to simulate WLCG-scale infrastructures with hundreds of sites and thousands of concurrent jobs within practical time budget constraints on commodity hardware.

Vatsavai, Sairam Sri [Brookhaven National Laborato↗

DOE OSTI2024

Enhancing risk and crisis communication with computational methods: A systematic literature review

Abstract Recent developments in risk and crisis communication (RCC) research combine social science theory and data science tools to construct effective risk messages efficiently. However, current systematic literature reviews (SLRs) on RCC primarily focus on computationally assessing message efficacy as opposed to message efficiency. We conduct an SLR to highlight any current computational methods that improve message construction efficacy and efficiency. We found that most RCC research focuses on using theoretical frameworks and computational methods to analyze or classify message elements that improve efficacy. For improving message efficiency, computational and manual methods are only used in message classification. Specifying the computational methods used in message construction is sparse. We recommend that future RCC research apply computational methods toward improving efficacy and efficiency in message construction. By improving message construction efficacy and efficiency, RCC messaging would quickly warn and better inform affected communities impacted by current hazards. Such messaging has the potential to save as many lives as possible.

Mathematical Methods In Social Sciences↗

DOE OSTI2026

Sensitivity of the CUPID experiment to $0\nu \beta \beta$ decay of 100 Mo

CUPID is a next-generation bolometric experiment to search for neutrinoless double-beta decay ($0\nu \beta \beta$ ) of 100 Mo using Li 2 MoO 4 scintillating crystals. It will operate 1596 crystals at ~10 mK in the CUORE cryostat at the Laboratori Nazionali del Gran Sasso in Italy. Each crystal will be facing two Ge-based bolometric light detectors for α rejection. We compute the discovery and the exclusion sensitivity of CUPID to $0\nu \beta \beta$ in a Frequentist and a Bayesian framework. This computation is done numerically based on pseudo-experiments. For the CUPID baseline scenario, with a background and an energy resolution of 1.0 x 10 –4 counts/keV/kg/yr and 5 keV FWHM at the Q-value, respectively, this results in a Bayesian exclusion sensitivity (90% c.i.) of $\hat{T}_{1/2} > 1.6 \times 10^{27} \ \textrm{yr}$, corresponding to the effective Majorana neutrino mass of $\hat{m}_{\beta \beta } < \ 9.6$ – 28 meV. The Frequentist discovery sensitivity (3σ ) is $\hat{T}_{1/2}= 1.0 \times 10^{27} \ \textrm{yr}$, corresponding to $\hat{m}_{\beta \beta }= \ 12$ – 36 meV.

Alfonso, K. [Virginia Polytechnic Institute and St↗

DOE OSTI2025

Including frameworks of public health ethics in computational modelling of infectious disease interventions

Decisions on public health interventions to control infectious diseases are often informed by computational models. Interpreting the predicted outcomes of a public health decision requires not only high-quality modelling but also an ethical framework for assessing the benefits and harms associated with different options. The design and specification of ethical frameworks matured independently of computational modelling, so many values recognized as important for ethical decision-making are missing from computational models. We demonstrate a proof-of-concept approach to incorporate multiple public health values into the evaluation of a simple computational model for vaccination against a pathogen such as SARS-CoV-2. By examining a bounded space of alternative prioritizations of three values relevant to public health ethics (aggregate clinical burden, equity in clinical burden, equity in adverse effects from vaccination), we identify value trade-offs, where the outcomes of optimal strategies differ depending on the ethical framework. This work demonstrates an approach to incorporating diverse values into decision criteria used to evaluate outcomes of models of infectious disease interventions.

"Mathematical Biology"↗

DOE OSTI2025

AI Improves the Accuracy, Reliability, and Economic Value of Continental‐Scale Flood Predictions

Accurate flood early warnings are critical to minimize damage and loss of life. Current large‐scale operational forecasting systems, however, have limited accuracy, description of uncertainty, and computational efficiency. While Artificial intelligence (AI) can address these limitations in principle, the accuracy and reliability of AI forecasts have thus far proven insufficient. Here we present a novel hybrid framework that integrates AI‐based machinery termed Errorcastnet (ECN) with the National Water Model (NWM) to showcase the potential of ensemble AI flood forecasts over the contiguous U.S. ECN boosts prediction accuracy four‐ to six‐fold across lead times of 1–10 days, while providing uncertainty quantification. It also outperforms Google's state‐of‐the‐art global AI model. ECN‐based forecasts offer superior economic value (up to four‐fold) for decision‐making as compared to those from NWM alone. ECN performs well in varied ecoregions, physiography, and land management conditions. The framework is computationally efficient, enabling national‐scale ensemble forecasts in minutes.

artificial intelligence↗

DOE OSTI2025

Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts

The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties. We accelerate our simulations without sacrificing accuracy by using machine learning interatomic potentials trained on density functional theory (DFT) data. Using lithium chloride as our model system, we compute chemical potentials with DFT-accuracy for solid and liquid phases by transmuting ions into noninteracting particles. Notably, in the liquid phase, we demonstrate consistency whether we transmute one ion pair or the entire system into ideal gas particles. By locating the temperature where the chemical potential of solid and liquid phases cross, we predict a melting point of 880 ± 18 K for lithium chloride, which is remarkably close to the experimental value of 883 K. With this successful demonstration, we lay the foundation for high-throughput thermodynamic predictions of many properties that can be derived from the chemical potentials of the minority and majority components in molten salts.

Gibson, Luke D. [Oak Ridge National Laboratory (OR↗

DOE OSTI2024

Bottomonium suppression from the three-loop QCD potential

We compute the suppression of bottomonium in the quark-gluon plasma using the three-loop QCD static potential. The potential describes the spin-averaged bottomonium spectrum below threshold with a less than 1% error. Within potential nonrelativistic quantum chromodynamics and an open quantum systems framework, we compute the evolution of the bottomonium density matrix. The values of the quarkonium transport coefficients are obtained from lattice QCD measurements of the bottomonium in-medium width and thermal mass shift; we additionally include for the first time a vacuum contribution to the dispersive coefficient γ . Using the three-loop potential and the values of the heavy quarkonium transport coefficients, we find that the resulting bottomonium nuclear modification factor is consistent with experimental observations, while at the same time reproducing the lattice measurements of the in-medium width. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Flexible Pilot Jobs Framework for Distributed High Throughput Computing

Experimental particle physics has been at the forefront of analyzing the world’s largest datasets for decades. The high-energy physics (HEP) community was among the first to develop suitable software and computing tools for this purpose. GlideinWMS is a Glidein-based workload management system whose purpose is to provide experiments like CMS at CERN, DUNE at Fermilab, and others, a way to access and efficiently use vast amounts of computing resources. This system wants to provide a simple way to submit jobs to a set of computing resources, that will be provided to users behind the scenes. Glideins are the pilot jobs executed on the worker nodes at the grid sites, performing operations such as hardware detection, environment setup, and error handling. After all these operations, they will launch the actual user job. Many grid sites are supported, such as shared clusters, Google CE, and AWS. My internship aimed to design and code a flexible pilot jobs framework that will replace the one used by GlideinWMS, developing a modular and flexible skeleton of the Glidein and adding further functionalities. My project also focused on the application of machine learning techniques as support to this management system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride

With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused almost exclusively on small-twist bilayer hBN, leaving the question of whether ferroelectricity can persist under small heterostrain and large heterodeformation entirely unexplored. In this work, we establish the crystallographic origin of ferroelectricity in bilayer hBN configurations heterodeformed relative to high-symmetry configurations such as AA-stacking and 21.786789° twisted configurations (Σ7), using Smith normal form bicrystallography. We then demonstrate out-of-plane ferroelectricity in bilayer hBN across configurations vicinal to both the AA and Σ7 stackings. Atomistic simulations reveal that AA-vicinal systems support ferroelectricity under both small twist and small strain, with polarization switching in the latter governed by the deformation of swirling dislocations rather than the straight interface dislocations seen in the former. For Σ7-vicinal systems, where existing interatomic potentials underperform particularly under extreme out-of-plane compression, we develop a density-functional-theory-informed continuum framework—the bicrystallography-informed frame-invariant multiscale (BFIM) model, which captures out-of-plane ferroelectricity in heterodeformed configurations vicinal to Σ7 stacking. Interface dislocations in these large heterodeformed bilayer configurations exhibit markedly smaller Burgers vectors compared to interface dislocations in small-twist and small-strain bilayer hBN. The BFIM model reproduces experimental results and provides a powerful, computationally efficient framework for predicting ferroelectricity in large-unit-cell heterostructures where atomistic simulations are prohibitively expensive.

Ahmed, Md Tusher [Univ. of Illinois at Urbana-Cham↗

DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Assessing VQLS for Fluid Dynamics on a Hybrid Quantum-HPC Stack

Recent advances in quantum linear solvers offer a promising direction for accelerating extreme scientific computations such as fluid dynamics. However, the deep and complex circuits required by many quantum algorithms limit their practical use on current quantum hardware. The Variational Quantum Linear Solver (VQLS) presents a viable alternative for near-term quantum devices (NISQ), and initial efforts have explored its application to select fluid dynamics problems. In this work, we evaluate the use of VQLS for canonical fluid dynamics problems, aiming to identify pathways for generalizing its implementation across a broader class of systems. We analyze the impact of various circuit ansatz and classical optimizers on solution quality and convergence behavior. Furthermore, we assess the algorithm's feasibility within a hybrid quantum–high-performance computing (HPC) framework by porting it to QFw, a state-of-the-art quantum-HPC software stack. 11This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US DOE under Contract No. DE-AC05-00OR22725.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗