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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Adaptive Computing for Scale-Up Problems

Adaptive Computing is an application-agnostic outer loop framework to strategically deploy simulations and experiments to guide decision making for scale-up analysis. Resources are allocated over successive batches, which makes the allocation adaptive to some objective such as optimization or model training. The framework enables the characterization and management of uncertainties associated with predictive models of complex systems when scale-up questions lead to significant model extrapolation. A key advancement of this framework is its integration of multi-fidelity surrogate modeling, uncertainty management, and automated orchestration of various computing and experimentation resources into a single integrated software package. This enables efficient multi-fidelity modeling across multiple computing resources by incorporating real-world constraints such as relative queue times and throughput on individual machines into the multi-fidelity sampling decision. We discuss applications of this framework to problems in the renewable energy space, including biofuels production, material synthesis, perovskite crystal growth, and building electrical loads.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

AIMD‐Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter‐System Crossing in Photocatalytic Chromophores

ABSTRACT This study introduces a computational protocol for modeling the emission spectra of exciplexes using excited‐state ab initio molecular dynamics (AIMD) simulations. The protocol is applied to a model exciplex formed by oligo‐p‐phenylenes (OPPs) and triethylamine (TEA), which is of interest in the context of photocatalytic reduction of . AIMD facilitates efficient sampling of the conformational space of OPP3 and OPP4 exciplexes with TEA, offering a dynamic alternative to previously employed static methods. The AIMD‐based protocol successfully reproduces experimental emission spectra for OPP‐TEA exciplexes, agreeing with previous computational and experimental findings. The results show that AIMD simulations provide an efficient means of sampling the conformational space of these exciplexes, requiring less user input and, in some instances, fewer computational resources than multiple excited‐state optimizations initiated from user‐specified initial structures. The study also evaluates the yield of intersystem crossing (ISC) using AIMD and Landau‐Zener probability. The results suggest that ISC is a minor decay channel for OPP3 and OPP4. This work provides new insights into the structural flexibility and emission characteristics of OPP‐TEA photoredox catalyst systems, potentially contributing to improved design strategies for organic chromophores in reduction applications.

Giudetti, Goran [Department of Chemistry Universit↗
DOE OSTI2025

ArborX 2.0

ArborX library tackles a problem of efficiently finding geometric objects that are close in space. Variations of this problem, such as finding the nearest neighbors of a point, or finding all objects within a certain distance, are inherent components of applications in many fields. The data may be large so that solving the problem efficiently may require significant computational resources, such as multiple processors or accelerators such as general purpose GPUs. ArborX' main advantage in its ability to solve large problems efficiently utilizing a combination of distributed and on-node parallelism. ArborX can be run efficiently on a wide variety of hardware, including GPUs from different vendors, which distinguishes it from other available libraries which typically choose only few of these. The other advantage is that it supports both types of user problems: spatial problems (useful for intersections and finding objects within certain distance), and nearest neighbor problems. ArborX also supports flexible interface in its interaction with a user. Particularly, it allows a user to call user's own function on a positive match, a functionality not rarely available in other libraries. ArborX implements construction and traversal algorithms using efficient tree structures, such as bounding volume hierarchy (BVH). At its core, ArborX uses linear BVH for its low construction cost and sufficient quality. ArborX implements both spatial and nearest-neighbor traversal algorithms. ArborX also provides several clustering algorithms (minimum spanning tree, DBSCAN, HDBSCAN*), interpolation using minimum least squares and ray tracing. ArborX is written using C++, and is parallelized using the message passing interface (MPI) for the distributed communication, and the Kokkos library for on-node parallelism. This approach allows ArborX to be run on a wide variety of hardware, from common laptops and desktops to supercomputers while using the same codebase.

Prokopenko, Andrey [Oak Ridge National Laboratory ↗
DOE OSTI2025

Fair Concurrent Training of Multiple Models in Federated Learning

Federated learning (FL) enables collaborative learning across multiple clients. In most FL work, all clients train a single learning task. However, the recent proliferation of FL applications may increasingly require multiple FL tasks to be trained simultaneously, sharing clients’ computing resources, which we call Multiple-Model Federated Learning (MMFL). Current MMFL algorithms use naïve average-based client-task allocation schemes that often lead to unfair performance when FL tasks have heterogeneous difficulty levels, as the more difficult tasks may need more client participation to train effectively. Furthermore, in the MMFL setting, we face a further challenge that some clients may prefer training specific tasks to others, and may not even be willing to train other tasks, e.g., due to high computational costs, which may exacerbate unfairness in training outcomes across tasks. We address both challenges by firstly designing FedFairMMFL, a difficulty-aware algorithm that dynamically allocates clients to tasks in each training round, based on the tasks’ current performance levels. We provide guarantees on the resulting task fairness and FedFairMMFL’s convergence rate. We then propose novel auction designs that incentivizes clients to train multiple tasks, so as to fairly distribute clients’ training efforts across the tasks, and extend our convergence guarantees to this setting. Here, we finally evaluate our algorithm with multiple sets of learning tasks on real world datasets, showing that our algorithm improves fairness by improving the final model accuracy and convergence speed of the worst performing tasks, while maintaining the average accuracy across tasks.

Federated learning↗
DOE OSTI2024

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

IRIS: A Performance-Portable Framework for Cross-Platform Heterogeneous Computing

From edge to exascale, computer architectures are becoming more heterogeneous and complex. The systems typically have fat nodes, with multicore CPUs and multiple hardware accelerators such as GPUs, FPGAs, and DSPs. This complexity is causing a crisis in programming systems and performance portability. Several programming systems are working to address these challenges, but the increasing architectural diversity is forcing software stacks and applications to be specialized for each architecture. As we show, all of these approaches critically depend on their software framework for discovery, execution, scheduling, and data orchestration. To address this challenge, we believe that a more agile and proactive software framework is essential to increase performance portability and improve user productivity. To this end, we have designed and implemented IRIS: a performance-portable framework for cross-platform heterogeneous computing. IRIS can discover available resources, manage multiple diverse programming platforms (e.g., CUDA, Hexagon, HIP, Level Zero, OpenCL, OpenMP) simultaneously in the same execution, respect data dependencies, orchestrate data movement proactively, and provide for user-configurable scheduling. To simplify data movement, IRIS introduces a shared virtual device memory with relaxed consistency among different heterogeneous devices. IRIS also adds an automatic kernel workload partitioning technique using the polyhedral model so that it can resize kernels for a wide range of devices. Our evaluation on three architectures, ranging from Qualcomm Snapdragon to a Summit supercomputer node, shows that IRIS improves portability across a wide range of diverse heterogeneous architectures with negligible overhead.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Job Scheduler-Driven Power Gateway for High Performance Computing

Power gateways in the form of a microgrid can incorporate multiple distributed energy resources (DER) in either grid forming or grid following mode and support high performance computing (HPC) power profiles including the large load-follow requirements observed in multi-user HPC systems. The microgrid’s flexibility to operate in either grid forming or grid following mode and to actively switch between these modes enables baseline power from multiple non-baseline DER while maintaining high power quality metrics for the HPC system. But this enormous flexibility in demand response and time of use shifting is generally programmed independently of any integration with an HPC job scheduler which can better inform the load shaping by the microgrid. While there are many existing approaches where the HPC job scheduler takes in information from the grid to make queue scheduling decisions, this work takes the opposite view and explores a scheduler where the jobs in the queue can directly impact the settings of the grid. Several HPC scheduler strategies are tested where the jobs in the queue directly impact the settings of a microgrid designed for HPC operation which is driving a datacenter with three classes of HPC architectures. The scheduler operation is shown using a microgrid with 64 kW of solar capacity and 320 kWh of battery over a period of 21 days operating with significant low-follow swings, a throttled grid, cloudy conditions, switching between grid following and grid forming modes, and a wide range of battery states-of-charge all while maintaining high quality power metrics. The scheduler provides a mechanism for the job queue to directly impact a power gateway like a microgrid and to improve HPC power outcomes such as maximizing renewable energy usage

microgrid↗
DOE OSTI2025

Investigation into Scalable and Detection-Enhanced Satellite Conjunction Assessment

Imaging opportunities (viewable conjunctions) of Resident Space Objects (RSOs) by satellites are not continuously discovered. We propose to continuously produce and report viewable conjunctions among objects in orbit. Viewable conjunctions are events in space and time when a satellite may favorably view a Resident Space Object (RSO). Favorability is defined by a set of constraints, e.g., solar illumination, distance between observer and target, orbital location for viewable event. Computing viewable conjunctions requires calculation of orbital propagation while considering constraints based on the state vectors of position, velocity, with covariance for both satellite and RSO. We propose two parallel lanes of effort: acceleration and research. The objective of acceleration is to avoid missed opportunities and reduce latency for satellite maneuver requests through continuous prediction and reporting of viewable conjunctions. The effort will begin by deploying currently available software on dedicated systems and continue with optimizing the code for high performance computing hardware. The research lane aims to expand RSO inspection and modeling capabilities. Among our current research ideas are spectral characterization of RSO materials and planning multiple observations to recover RSO 3D form. Computing resources at Oak Ridge National Laboratory (ORNL) are available for the acceleration work. Laika, Maxar conjunction prediction dashboard software, and Bluesim, Maxar orbital propagation software, are expected to be the first software in the acceleration lane. Laike and Bluesim are to be provided by the sponsor, and output will be made accessible through its dashboard. Deliverables will follow a gated schedule to the sponsor. ORNL will provide progressively more robust viewable conjunction assessments from both modelled and actual ephemerides.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Supporting multiple hardware architectures at CMS: the integration and validation of POWER9

Computing resources in the Worldwide LHC Computing Grid (WLCG) have been based entirely on the x86 architecture for more than two decades. In the near future, however, heterogeneous non-x86 resources, such as ARM, POWER and Risc-V, will become a substantial fraction of the resources that will be provided to the LHC experiments, due to their presence in existing and planned world-class HPC installations. The CMS experiment, one of the four large detectors at the LHC, has started to prepare for this situation, with the CMS software stack (CMSSW) already compiled for multiple architectures. In order to allow for a production use, the tools for workload management and job distribution need to be extended to be able to exploit heterogeneous architectures. Profiting from the opportunity to exploit the first sizable IBM Power9 allocation available on Marconi100 HPC system at CINECA, CMS developed all the needed modifications to the CMS workload management system. After a successful proof of concept, a full physics validation has been performed in order to bring the system in production. The experiences are of very high value, when it comes to commissioning of the similar (even larger) Summit HPC system at Oak Ridge, where CMS is also expecting a resource allocation. Moreover the compute power of those systems is being provided also via GPUs and this represents an extremely valuable opportunity to exploit the offloading capability already implemented in CMSSW. The status of the current integration including the exploitation of the GPUs, the results of the validation as well as the future plans will be shown and discussed.

Boccali, Tommaso [INFN, Pisa]↗
DOE OSTI2024

Optimizing High-Throughput Inference on Graph Neural Networks at Shared Computing Facilities with the NVIDIA Triton Inference Server

Abstract With machine learning applications now spanning a variety of computational tasks, multi-user shared computing facilities are devoting a rapidly increasing proportion of their resources to such algorithms. Graph neural networks (GNNs), for example, have provided astounding improvements in extracting complex signatures from data and are now widely used in a variety of applications, such as particle jet classification in high energy physics (HEP). However, GNNs also come with an enormous computational penalty that requires the use of GPUs to maintain reasonable throughput. At shared computing facilities, such as those used by physicists at Fermi National Accelerator Laboratory (Fermilab), methodical resource allocation and high throughput at the many-user scale are key to ensuring that resources are being used as efficiently as possible. These facilities, however, primarily provide CPU-only nodes, which proves detrimental to time-to-insight and computational throughput for workflows that include machine learning inference. In this work, we describe how a shared computing facility can use the NVIDIA Triton Inference Server to optimize its resource allocation and computing structure, recovering high throughput while scaling out to multiple users by massively parallelizing their machine learning inference. To demonstrate the effectiveness of this system in a realistic multi-user environment, we use the Fermilab Elastic Analysis Facility augmented with the Triton Inference Server to provide scalable and high-throughput access to a HEP-specific GNN and report on the outcome.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Portfolio Approach to Massively Parallel Bayesian Optimization

One way to reduce the time of conducting optimization studies is to evaluate designs in parallel rather than just one-at-a-time. For expensive-to-evaluate black-boxes, batch versions of Bayesian optimization have been proposed. They work by building a surrogate model of the black-box to simultaneously select multiple designs via an infill criterion. Still, despite the increased availability of computing resources that enable large-scale parallelism, the strategies that work for selecting a few tens of parallel designs for evaluations become limiting due to the complexity of selecting more designs. It is even more crucial when the black-box is noisy, necessitating more evaluations as well as repeating experiments. Here we propose a scalable strategy that can keep up with massive batching natively, focused on the exploration/exploitation trade-off and a portfolio allocation. We compare the approach with related methods on noisy functions, for mono and multi-objective optimization tasks. These experiments show orders of magnitude speed improvements over existing methods with similar or better performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Development of typical solar years and typical wind years for efficient assessment of renewable energy systems across the U.S.

Weather data plays a critical role in renewable energy analysis. Compared to using multiple Actual Meteorological Years, simulations using a single typical year require significantly fewer computational resources. Previous efforts to create typical weather datasets for renewable energy analysis either lack justified or optimized strategies for selecting and weighting different weather parameters or are limited to a few specific locations. Here, in this study, we developed a dataset comprising Typical Solar Years (TSYs) and Typical Wind Years (TWYs) for over 2000 locations across the U.S., based on data from NASA's POWER project. The strategies for creating TSYs and TWYs were optimized based on the simulated outputs of various PV systems and wind turbines in 16 representative cities. This dataset provides an efficient means for the rapid evaluation and optimization of renewable energy systems throughout the entire U.S. Additionally, the optimal strategies identified in this study can be directly applied to create near-optimal TSYs and TWYs for most locations worldwide. However, readers can also employ the optimization approach presented in this work to develop optimal strategies tailored for particular regions.

NASA POWER↗
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

Optimization of distributed compute resources utilization in the CMS Global Pool

The CMS Submission Infrastructure is the primary system for managing computing resources for CMS workflows, including data processing, simulation, and analysis. It integrates geographically distributed resources from Grid, HPC, and cloud providers into federated pools managed by HTCondor and Glidein- WMS, for a total of around 500k CPU cores. This system dynamically manages workloads based on priorities defined by the collaboration. Additionally, CMS scheduling strategies must be flexible to handle multiple concurrent workloads while considering changing processing demands and resource availability from various providers.Efficient utilization of vast amounts of distributed compute resources is a key element for the success of the scientific programs of the LHC experiments. Optimizing the system is essential to maximize resource efficiency and fully utilize the distributed computing power. The CMS Submission Infrastructure team thus systematically investigates sources of inefficiency in workload scheduling to reduce their impact. In addition, a strategy of pilot overloading has been introduced to compensate for other inefficiency sources, thereby optimizing resource utilization and enhancing computational throughput.

Mascheroni, Marco [UC, San Diego (main)]↗
DOE OSTI2024

Extreme-scale workflows: A perspective from the JLESC international community

The Joint Laboratory for Extreme-Scale Computing (JLESC) focuses on software challenges in high-performance computing systems to meet the needs of today’s science campaigns, which often require large resources, consist of multiple tasks, and generate vast amounts of data. In this context, extreme-scale workflows have been the key factor in enabling scientific discoveries by helping scientists automate the dependencies and data exchanges between workflow tasks, instead of managing those manually. Here, in this paper, we present representative extreme-scale workflows and feature workflow systems developed by JLESC participating institutions. We present lessons learned while developing these tools, alongside with the open challenges and future research directions in the field of extreme-scale workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Boosting Noise2Inverse via enhanced model selection for denoising computed tomography data

Synchrotron-based x-ray tomographic imaging enables the examination of the internal structure of materials at high spatial and temporal resolution. Experimental constraints can impose dose and time limits on the measurements, introducing a higher level of noise and artifacts in the reconstructed images. Deep learning has emerged as a powerful tool to remove noise from reconstructed images. Recently, the Noise2Inverse method was designed specifically for denoising reconstructed images without requiring paired noisy and clean images. This method creates multiple statistically independent reconstructions used to pair the data in which training involves transforming one reconstruction into the other, and vice versa. Originally designed to be used after a fixed number of epochs, we see in practice that this approach may not produce the optimal model and may unnecessarily waste computational resources. Therefore, we propose an alternative method of identifying the best model during training that aligns with the Noise2Inverse method. During validation, we compare the model output of the multiple reconstructions among each other. We hypothesize that the best model is the one that produces images with the highest similarity, implying a convergence in the predicted material properties and absorption values. To compare model outputs, we consider the absolute error, square error, structural similarity index (SSIM), peak signal-to-noise ratio (PSNR), and cosine similarity. We evaluate our method on two simulated tomography datasets and two, real-world, low-contrast, high-energy x-ray tomography datasets. We show our approach is more effective at determining the best model, up to an increase of 12.50% and 12.53% in SSIM and PSNR, respectively, while only requiring a fifth of the training time compared to the original approach.

CT↗
DOE OSTI2026

Computational capacity in hydrodynamic real-time hybrid simulation applied to simulate the dynamic response of floating offshore wind turbines

Real-time hybrid simulation (RTHS) mitigates similitude distortions in model-scale tests of floating offshore wind turbines (FOWTs) by coupling physical experiments with numerical models in real time. The coupling requires faster-than-real-time numerical computations to satisfy temporal similitude with the physical experiment, presenting a bottleneck for using more complex numerical models in RTHS. This paper presents a hydrodynamic-RTHS (hydro-RTHS) framework for FOWTs that simulates the hydrodynamics physically and the aerodynamics numerically with sensor feedback from the physical testing. The framework adapts the three-loop hardware architecture to leverage greater computational resources and mitigate strict temporal requirements, enabling more computationally demanding numerical analyses in hydro-RTHS. The three-loop hardware architecture integrates multiple machines, each dedicated to either numerical analysis or RTHS controls, with a rate-transition algorithm to synchronize the tasks executed across the different machine processors. Virtual and physical tests verified and validated the hydro-RTHS framework, respectively. The ”virtual” tests, which approximates the physical domain numerically, verified the RTHS framework with respect to a numerical full-scale complete FOWT model simulated in the open-source software, OpenFAST. The virtual tests were able to maintain comparable control signals while enabling greater computational resources for the numerical calculations. Real-world physical tests demonstrated that the hydro-RTHS framework computes aerodynamic forces similar to the complete OpenFAST model, validating the hydro-RTHS framework using the three-loop hardware architecture. Findings show that the hydro-RTHS framework with the three-loop hardware architecture is computationally efficient, with reserve capacity to simulate more complex problems due to the customized software, hardware, and rate-transition algorithm.

17 WIND ENERGY↗
DOE OSTI2025

Enabling end-to-end secure federated learning in biomedical research on heterogeneous computing environments with APPFLx

Facilitating large-scale, cross-institutional collaboration in biomedical machine learning (ML) projects requires a trustworthy and resilient federated learning (FL) environment to ensure that sensitive information such as protected health information is kept confidential. Specifically designed for this purpose, this work introduces APPFLx - a low-code, easy-to-use FL framework that enables easy setup, configuration, and running of FL experiments. APPFLx removes administrative boundaries of research organizations and healthcare systems while providing secure end-to-end communication, privacy-preserving functionality, and identity management. Furthermore, it is completely agnostic to the underlying computational infrastructure of participating clients, allowing an instantaneous deployment of this framework into existing computing infrastructures. Experimentally, the utility of APPFLx is demonstrated in two case studies: (1) predicting participant age from electrocardiogram (ECG) waveforms, and (2) detecting COVID-19 disease from chest radiographs. Here, ML models were securely trained across heterogeneous computing resources, including a combination of on-premise high-performance computing and cloud computing facilities. By securely unlocking data from multiple sources for training without directly sharing it, these FL models enhance generalizability and performance compared to centralized training models while ensuring data remains protected. In conclusion, APPFLx demonstrated itself as an easy-to-use framework for accelerating biomedical studies across organizations and healthcare systems on large datasets while maintaining the protection of private medical data.

Biomedical Research↗