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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

ROOT RNTuple and EOS: The Next Generation of Event Data I/O

For several years, the ROOT team is developing the new RNTuple I/O subsystem in preparation of the next generation of collider experiments. Both HL-LHC and DUNE are expected to start data taking by the end of this decade. They pose unprecedented challenges to event data I/O in terms of data rates, event sizes, and event complexity. At the same time, the I/O landscape is becoming more diverse. HPC cluster file systems and object stores, NVMe disk cache layers in analysis facilities, and S3 storage on cloud resources are mixing with traditional XRootD-managed spinning disk pools.The ROOT team will finalize a first production version of the RNTuple binary format by the end of 2024. After this point, ROOT will provide backward compatibility for RNTuple data. This contribution provides an overview of the RNTuple feature set, the related R&D activities and the long-term vision for RNTuple. We report on performance, interface design, tooling, robustness, integration with experiment frameworks, and validation results, as well as recent R&D on parallel reading and writing and exploitation of modern hardware and storage systems. We will give an outlook on possible future features after a first production release.Collaboratively, the IT and EP departments at CERN have launched a formal project within the Research and Computing sector to evaluate the novel data format for physics analysis data utilized in LHC experiments and other fields. This part of the project focuses on validating the scalability of the EOS storage backend during the transition from the over 25 years old TTree production format to the newly developed RNTuple format, using both replicated and erasure-coded storage profiles.

Blomer, Jakob [CERN]↗
DOE OSTI2024

Portable Parallel Algorithms and Frameworks for Exascale Graph Analytics

Graphs (or networks) are a tool used to model the interactions among various entities. Efficiently processing large graphs has recently attracted significant attention due to the applications of graphs in various domains, such as biology, chemistry, and cyber-security. Analyzing the structure and properties of these graphs is an important component of many scientific computing pipelines. With the explosion in the volume of data, graphs have become very large and can contain hundreds of billions of vertices and trillions of edges. Therefore, it is crucial to develop high-performance methods to enable graph analysis to be done quickly and energy-efficiently. Furthermore, these solutions should be highly parallel in order to take advantage of modern parallel machines. However, designing efficient solutions is not enough. With the wide variety of computing environments available, each with different programmability and performance characteristics, it is necessary to develop solutions that are portable in terms of both performance (i.e., provide theoretical guarantees) and programmability (i.e., provide high level abstractions).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Quality Control of Silicon Sensor Modules for Particle Detectors

The High-Luminosity Large Hadron Collider (HL-LHC) will produce a higher rate of particle collisions than the current Large Hadron Collider (LHC), requiring important upgrades to the Compact Muon Solenoid (CMS) to handle an increased amount of data. An important upgrade is the Phase-2 Outer Tracker Upgrade, which consists of 13,000 silicon sensor modules made of two parallel silicon sensors and readout electronics. These modules undergo careful quality control checks both during and after module assembly to ensure precise and reliable detector performance. This project focuses on precision testing for quality control of silicon sensor modules at Fermilab. Hands-on work includes visual inspection, current-voltage testing, module testing, and ultraviolet (UV) light exposure of modules showing abnormal current-voltage behavior. The ultraviolet exposure process improves the abnormal sensor readout data by placing the selected sensor side of the module directly under the UV light inside a controlled box. In addition to laboratory testing and ultraviolet experiments, I developed a Python-based data tool that connects to a module database and allows selected testing conditions and module information to be retrieved and displayed efficiently. These different testing procedures, experimental processes, and computational tools support the broader goal of identifying module issues and improving modules that will be used in the CMS Outer Tracker Phase-2 Upgrade.

Siddiqui, Hooriya [DuPage Coll.] (ORCID:0009000151↗
DOE OSTI2026

Quality Control of Silicon Sensor Modules for Particle Detectors

The High-Luminosity Large Hadron Collider (HL-LHC) will produce a higher rate of particle collisions than the current Large Hadron Collider (LHC), requiring significant upgrades to the Compact Muon Solenoid (CMS) to handle the increased amount of data. An important upgrade is the Phase-2 Outer Tracker Upgrade, which consists of 13,000 silicon sensor modules made of two parallel silicon sensors and readout electronics. These modules undergo careful quality control checks both during and after module assembly to ensure precise and reliable detector performance. This project focuses on precision testing for quality control of silicon sensor modules at Fermilab. Hands-on work includes visual inspection, current-voltage testing, module testing, and ultraviolet (UV) light exposure of modules showing abnormal current-voltage behavior. The ultraviolet exposure process improves the abnormal sensor readout data by placing the selected sensor side of the module directly under the UV light inside a controlled box. In addition to laboratory testing and ultraviolet experiments, I developed a Python-based data tool that connects to a module database and allows selected testing conditions and module information to be retrieved and displayed efficiently. These different testing procedures, experimental processes, and computational tools support the broader goal of identifying module issues and improving modules that will be used in the CMS Outer Tracker Phase-2 Upgrade.

Siddiqui, Hooriya [DuPage Coll.; Fermilab] (ORCID:↗
DOE OSTI2026

Explainable machine learning for incipient anomaly detection in compact molten salt heat exchanger with overlapping feature distributions

High-temperature molten salt-cooled reactors (MSCRs) are a promising next-generation nuclear technology option, offering efficient power conversion and inherent safety features. However, the reliability of these systems depends on the robust operation of heat exchangers (HXs), which are susceptible to failure due to temperature gradients and channel plugging caused by fluid freezing. Conventional monitoring methods, relying on inlet and outlet measurements, lack the spatial resolution needed to detect early-stage faults. We propose a novel design of a compact salt-to-salt matrix-type HX design consisting of interleaved arrays of parallel tubes, with integrated synthetic fiber optic distributed temperature sensing (DTS) to enable localized detection of incipient faults. To evaluate performance of this design, we generate high-fidelity synthetic data using heat transfer computational modeling to simulate channel plugging, and introduce sensor noise for realistic modeling of measurements. The dataset comprises of 97% normal operation and 3% anomaly cases, with each anomaly class representing 1% of the data. These early anomalies result in overlapping temperature profiles between normal and faulty channels, producing a non-separable dataset that challenges traditional classification techniques. We benchmark eight supervised machine learning (ML) models and demonstrate that XGBoost achieves the highest performance. To improve transparency, we develop an explainability framework combining Shapley values and partially ordered sets (POSETs) to quantify and structurally analyze feature importance. This approach identifies both dominant predictors and ambiguous feature relationships, enhancing trust and interpretability. Our results highlight the potential of combining DTS and explainable ML with intelligent feature selection to improve predictive maintenance and ensure operational resilience in advanced nuclear systems.

Prantikos, Konstantinos [Argonne National Laborato↗
DOE OSTI2025

Altermagnetic behavior in OsO2: Parallels with RuO2

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon band structures of bulk OsO₂ and RuO₂. The files include data from initial electronic structure and phonon calculations performed with Hubbard-U correction (i.e., Antiferromagnetic, AFM) and without Hubbard-U correction (i.e., Non-magnetic, NM). The electronic structure calculations are provided both with and without spin-orbit coupling (SOC). The computed electronic properties are compared with existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS.

36 MATERIALS SCIENCE↗
DOE OSTI2026

T-FSM: A Scalable Distributed Task-Based System for Frequent Subgraph Pattern Mining from a Big Graph

Finding frequent subgraph patterns in a big graph is an important problem with many applications such as classifying chemical compounds and building indexes to speed up graph queries. Since this problem is NP-hard, some recent parallel and distributed systems have been developed to accelerate the mining. However, they often have a huge memory cost, very long running time, suboptimal load balancing, poor scale-out capability, and possibly inaccurate results. In this article, we propose an efficient system called T-FSM for parallel mining of frequent subgraph patterns in a big graph. T-FSM supports a new anti-monotonic frequentness measure called Fraction-Score, which is more accurate than the widely used MNI measure. The execution engine of T-FSM supports both intra-machine parallelism and inter-machine parallelism. For intra-machine parallelism, T-FSM adopts a novel task-based execution model to ensure high multithreading concurrency, bounded memory consumption, and effective load balancing. For inter-machine parallelism, T-FSM ensures good scale-out performance with a lightweight pattern rebalancing approach that reduces workload skewness of pattern evaluations among machines. To avoid recomputing the contexts for migrated patterns, we design a novel context cache table to support concurrent and asynchronous requesting and caching of remote context data, which can timely evict and garbage collect used pattern contexts that are no longer needed to keep memory consumption bounded. Extensive experiments show that T-FSM is orders of magnitude faster than existing state-of-the-art parallel systems (more than 10×, 51×, 131×, 55× speedup over ScaleMine, DistGraph, Pangolin and Peregrine, respectively) and distributed systems (more than 42× and 88× over ScaleMine and DistGraph, respectively) for frequent subgraph pattern mining, and it scales out satisfactorily to 512 CPU cores on the Polaris supercomputer at Argonne National Laboratory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A GPU‐Accelerated Generative Adversarial Model for Causal Inference

We develop a GPU-accelerated machine learning generative adversarial model designed to facilitate causal inferences from observational data. Our model's theoretical framework is conceptualized in a manner that is amenable to being operable and scalable for high-performance computing platforms. We leverage GPU acceleration to develop a parallel evolutionary algorithm to achieve large-scale parallel computation of the model within a now widely accessible computing platform. This capability both enhances computational speedup and efficiency and also extends the use of the model to a broader range of substantive research domains while maintaining the underlying theoretical properties of the model.

GPU↗
DOE OSTI2026

PRISMA: PARALLEL REFINEMENT AND INTEGRATION SYSTEM FOR MULTI-AZIMUTHAL ANALYSIS

The Parallel Refinement and Integration System for Multi-azimuthal Analysis (PRISMA, version 1.1.0) is a Python application for processing X-ray diffraction (XRD) image data. PRISMA wraps GSAS-II to perform azimuthally-binned peak refinement, computes per-frame strain and d-spacing from those fits, and provides three PyQt5 graphical interfaces: (1) a Recipe Builder for selecting GSAS-II control (.imctrl) files, optional mask (.immask) files or threshold-ased masking, reference and experiment image sets, peaks, zimuthal range and bin size, and an optional ceria-based auto-calibration; (2) a Batch Processor that uses Dask on local workstations and pure MPI (mpi4py.futures.MPICommExecutor) on HPC to distribute GSAS-II refinement across cores or compute nodes and write results to a 4-dimensional (peaks x frames x azimuths x measurements) Zarr dataset; and (3) a Data Analyzer that renders heatmaps of fit parameters, strain, frame-to-frame deltas, and percent-change-vs-reference, and exports user-defined subsections to CSV or Excel. The peak-refinement algorithm is deterministic. Benchmark on ALCF Crux: a 20,000-image set, single-peak fit in frame mode with 44 azimuthal bins on 128 nodes x 128 workers, 48 seconds total wall time.

Lorenzo Martin, Maria De La Cinta [Argonne Nationa↗
DOE OSTI2025

Search for the Muon EDM at Muon $g-2$

After 6 years of taking data, the Muon $g-2$ Experiment measured the anomalous magnetic moment of the muon $a_μ$ to a final precision of 127 ppb. In parallel to this analysis, it is possible to perform a measurement of the muon electric dipole moment (EDM) using the straw tracker detectors. In the Standard Model (SM) EDMs are predicted to be vanishingly small. A non-zero muon EDM would constitute physics beyond the SM (BSM) and be a source of charge-parity violation. The current limit on the muon EDM was set at the predecessor experiment at Brookhaven National Laboratory, giving $|d_\mu|<1.8\times10^{-19}\ e\cdot$cm Fermilab aims to improve this by an order of magnitude, which will help to constrain BSM theories. This poster will cover the importance, methodology, and status of this measurement.

Bailey, Lucy [University Coll. London]↗
DOE OSTI2025

Metagenome-assembled genomes from topsoils collected during NEON campaign in East River, CO (06/14/2018-06/28/2018)

The Watershed Function Science Focus Area (WF SFA) at Lawrence Berkeley National Lab is working to build a mechanistic understanding of the distribution and dynamics of biogeochemical processes in mountainous watersheds and their response to perturbation. In June 2018, the NEON (National Ecological Observatory Network) Airborne Observatory Platform (AOP) performed a taskable airborne imaging campaign to collect visible to shortwave infrared (VSWIR) imaging spectroscopy and LiDAR data across 330 km2 in the Upper East River at Crested Butte, CO. We conducted a parallel ground sampling campaign to sample vegetation traits, as well as soil physical, chemical, and microbiological characteristics. We collected these samples from 438 sites across 12 locations spanning much of the elevation, topographic, and geologic variability across the study area. A subset of 250 samples were used for soil metagenomics which is presented here. In addition, at each site, vegetation samples were collected to measure species-specific leaf water content and leaf mass area, foliar elemental composition and foliar CN stable isotope ratios. Soil samples were collected to measure soil physical properties which include bulk density and soil texture analysis. A suite of soil chemical properties was measured from the samples collected at each site, including pH, organic matter, concentrations exchangeable cations, total elemental composition, and the concentrations of extractable N pools (e.g. total free amino acids, ammonium, nitrate, dissolved organic N, and total dissolved N). Additionally, we have measured soil microbial biomass CN stoichiometry. Here, we present 1982 metagenome-assembled genomes (MAGs) for the bacterial and archaeal community from topsoil collected from during NEON 2018 campaign. All metagenomes were sequenced at JGI (Joint Genome Institute) (GOLD Study ID: Gs0149986). Metagenomes were assembled using JGI Metagenome Workflow (10.1128/mSystems.00804-20). The dataset includes (1) zip files for 1982 MAG fasta files (neon_genomes1-5.tar.gz, split into 5 tarballs to keep tarballs under 0.5 GB), (2) neon_Gs0149986_samples_soilproperties_metagenomes.csv: the sample information together with the accession numbers for the underlying metagenomes and the associated soil physical and chemical measurements in NMDC (National Microbiome Data Collaborative) compliant format, (3) neon_Gs0149986.kml: location bounding box file for the sampled locations, (4) samples.csv: sample metadata file used to register Internationall Generic Sample Numbers (IGSNs), (5) flmd.csv: file level metadata file, and (6) dd.csv: data dictionary file. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2024

Custom Accessors: Enabling Scalable Data Ingestion, (Re-)Organization, and Analysis on Distributed Systems

The emerging class of high velocity and high volume data analytic workflows comprise interwoven data ingestion, organization, and processing stages, with ingestion and organization steps often contributing comparable or even higher computational costs than actual processing steps. Since complex workflows consist of a variety of phases that view and use data differently, being able to construct efficient, scalable, distributed data structures (arrays, vectors, sets, maps, and multi-maps) is essential and requires custom methods to extend and shrink containers, analyze and position data, and, maintain globallyconsistent meta-data. In this paper, we propose a novel datastructure access paradigm based on the concept of Accessors. At a high level, accessors are customizable callable objects that can modify the behavior of insert, read, update, and delete operations for distributed containers while preserving atomicity guarantees. Accessors provide a very clean and natural way to implement a variety of programming patterns, e.g., conditional insertion/deletion and cascading computations, which would be otherwise hard (or even impossible) to express in parallel and distributed settings without using locks. We demonstrate the practicality and usefulness of our approach with two representative use cases and study the performance of these applications on a distributed High-Performance Computing system. Our analysis highlights that our proposed abstraction allows for an effective overlapping and concurrent execution of different workflow steps (e.g., data ingestion and analysis), which in a conventional analytics pipeline would execute sequentially, contributing cumulatively to the overall latency.

Castellana, Vito G. [BATTELLE (PACIFIC NW LAB)] (O↗
DOE OSTI2026

Tula: Optimizing Time, Cost, and Generalization in Distributed Large-Batch Training

Distributed training increases the number of batches processed per iteration either by scaling-out (adding more nodes) or scaling-up (increasing the batch-size). However, the largest configuration does not necessarily yield the best performance. Horizontal scaling introduces additional communication overhead, while vertical scaling is constrained by computation cost and device memory limits. Thus, simply increasing the batch-size leads to diminishing returns: training time and cost decrease initially but eventually plateaus, creating a knee-point in the time/cost vs. batch-size pareto curve. The optimal batch-size therefore depends on the underlying model, data and available compute resources. Large batches also suffer from worse model quality due to the well-known “generalization gap”. In this paper, we present Tula, an online service that automatically optimizes time, cost, and convergence quality for large-batch training of convolutional models. It combines parallel-systems modeling with statistical performance prediction to identify the optimal batchsize. Tula predicts training time and cost within 7.5−14% error across multiple models, and achieves up to 20× overall speedup and improves test accuracy by ≈9% on average over standard large-batch training on various vision tasks, thus successfully mitigating the generalization gap and accelerating training at the same time.

Tyagi, Sahil [ORNL] (ORCID:0009000783144745)↗
DOE OSTI2026

Large-scale real-time signal processing in physics experiments: the ALICE TPC FPGA pipeline

For LHC Run 3, the ALICE Time Projection Chamber was upgraded to operate in continuous readout mode. Interaction rates of up to 50 kHz in Pb-Pb collisions require real-time processing of more than 3 TB s -1 of raw detector data. This requirement is met by a custom FPGA-based processing pipeline that performs the complete front-end data treatment fully in-stream, including common-mode correction, pedestal subtraction, ion-tail filtering, zero suppression, and dense data packing. A central element of the design is a highly parallel common-mode correction algorithm operating directly on the streaming data. It robustly identifies signal-free readout channels on a time-bin basis and applies pad-dependent scaling to compensate for local variations in capacitive coupling in the GEM readout. In combination with pedestal subtraction and ion-tail filtering, this enables accurate baseline restoration under extreme high-occupancy conditions, preventing signal loss while efficiently suppressing noise prior to zero suppression. The pipeline operates continuously at the full detector bandwidth and reduces the raw input rate of approximately 3 TB s -1 to about 900 GBps for Pb-Pb collisions at the target interaction rate. Overall, it represents a large-scale FPGA-based real-time signal-processing implementation for high-energy physics detector readout.

Digital signal processing (DSP)↗
DOE OSTI2026

Fast and Accurate Intersections on a Sphere

We introduce a fast, high-precision algorithm for calculating intersections between great circle arcs and lines of constant latitude on the unit sphere. We first propose a simplified intersection point formula with improved speed and numerical robustness over the ones traditionally implemented in geoscience software. We then show how algorithms based on the concept of error-free transformations (EFT) can be applied to evaluate this formula within a relative error bound that is on the order of machine precision. Here, we demonstrate that, with a vectorized and parallelized implementation, this enhanced accuracy is achieved with no compute time overhead compared to a direct calculation in hardware floating point, making our algorithm suitable for performance-sensitive applications like regridding of high-resolution climate data. In contrast, evaluating our formula using high-precision data types like quadruple precision and arbitrary precision, or using the robust intersection computation routines from the Computational Geometry Algorithms Library, leads to significant computational overhead, especially since these alternatives inhibit vectorization. More generally, our work demonstrates how EFT techniques can be combined and extended to implement nontrivial geometric calculations with high accuracy and speed.

Environmental sciences↗
DOE OSTI2025

TorchBraid: High-Performance Layer-Parallel Training of Deep Neural Networks with MPI and GPU Acceleration

TorchBraid is a high-performance implementation of layer-parallel training for deep neural networks (DNNs) supporting MPI-based parallelism and GPU acceleration. Layer-parallel training has been developed to overcome the serialization inherent in forward and backward propagation of DNNs that limits utilization of computational resources in the strong scaling limit. To achieve this, TorchBraid integrates the PyTorch neural network framework with the state-of-the-art XBraid time-parallel library. Furthermore, this article presents the use and performance of TorchBraid, in addition to solutions for overcoming the algorithmic challenges inherent in combining automatic differentiation with layer-parallel. Results are presented with and without GPU acceleration for the Tiny ImageNet and MNIST image classification data sets, as well as recurrent neural networks. Overall, TorchBraid enables fast training of DNNs, both in a strong and weak scaling context. In addition to the TorchBraid software, several new advances in applying layer-parallel algorithms are detailed. Integration of layer-parallel with data-parallel algorithms is presented for the first time, showing the computational advantages of the combination. Standard deep learning techniques, like batch-normalization, are developed for layer-parallel training. Finally, a new approach combining layer-parallel with spatial coarsening in order to accelerate training for 3D image classification shows roughly a 10× speedup over serial execution.

Layer-parallel↗
DOE OSTI2025

Fermilab Italian Student Program (Final Report)

I participated to the 2019 Fermilab Italian Student Program under the supervision of Anadi Canepa and Lorenzo Uplegger. I worked with the Fermilab research group that is involved with the R&D of the CMS Outer Tracker. The Compact Muon Solenoid (CMS) is a a general-purpose detector located at the Large Hadron Collider (LHC), the world's most powerful particle accelerator. In the next years LHC will undergo the High-Luminosity LHC upgrade, which will bring its luminosity from 1 × 10 34 cm -2 s -1 to 1.5 × 10 34 cm -2 s -1 . This increase in luminosity will require an upgrade of CMS as well, in order to comply with the augmented rate of particles which will cross the detector. The CMS tracker is a detector, composed of various modules made of silicon pixel trackers and silicon strip trackers, whose aim is to reconstruct the trajectories of the particles produced by the collisions in LHC. The tracker is ideally divided in Inner Tracker and Outer Tracker. The HL-LHC upgrade put important challenges in the designing of the tracker. It will have to withstand the irradiation of a large fluence of particles, without suffering a too severe deterioration of its performance. In addition to this, in order to comply with the increased rate of events that CMS will need to detect, the tracker will be exploited for triggering at the fully hardware Level 1 Trigger, in contrast to the current tracker, whose data are only used for the software High-Level Trigger. This feature is managed by the "stub logic", which will be explained in chapter 2. During the months of August and September at Fermilab I carried out the data analysis of three test beam runs performed in the last two years on the 2S Outer Tracker Minimules. The 2S Minimoule consists of two silicon strip trackers placed one upon the other with the strips kept parallel.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Viskores: Integrating Parallel Scientific Visualization Research into Applications

Viskores is a scientific visualization library that is the primary deployment of such algorithms to the parallel accelerated processors of modern DOE supercomputers. In this paper, we review the capabilities provided by Viskores and how these capabilities are leveraged by other software in the high-performance computing ecosystem. We discuss the Viskores data representation and pay particular attention to array management. Through this array management we describe how data is adapted between Viskores and other software along with strategies for converting dynamic, polymorphic objects to static representations better suited to GPU processing. We conclude with several examples of Viskores integrating with high-performance software that is used in production today.

Moreland, Ken [ORNL] (ORCID:0000000270513288)↗