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All sources NASA NTRS DOE OSTI

DOE OSTI2024

pnnl/emp-gnn

Efficient Graph Neural Network for Predicting Molecular Properties software can compare the prediction quality with ab initio DFT results reported by the high-performance state-of-theart NWChem quantum chemistry package [1] through Mean Absolute Error (MAE) obtained by the fitting between DFT and model predictions i.e, MPNN [2]. We also demonstrated the performance benefits by grouping large molecules by atom sizes, and executing GNN models on different types of resources. Since the training times depend on the number of atoms, we demonstrate the impact of distributing the workloads on two GPUs with varying capabilities (e.g., NVIDIA A100 vs. GeForce RTX 2080 Ti) to optimize the efficiency. We are at the precipice of broad adoption of GNNs for molecular property prediction tasks; hence, our work is timely by comparing model prediction against classical approaches with the intent of providing initial screening for specific classes of molecules.

Lee, Hyungro↗

DOE OSTI2016

Texture development during rolling of α+β dual-phase ZrNb alloys - 2016-0070

The texture evolution during high-temperature rolling (800 deg. C) of two model zirconium-niobium alloys was studied using electron backscatter diffraction. The aim was to decouple the relative importance of deformation and phase transformation on the final texture in an effort to elucidate the origin of the strong α-transverse basal texture commonly found in the hot-rolled product. The analysis uses a reconstruction software based on the Burgers relation to reconstruct the high-temperature β orientations, with the indexed α as input. In the low niobium content alloy, the texture evolution of the {11 2-bar 0}<10 1-bar 0> component was consistent with deformation in both α and β phases, along with a variant selection mechanism that occurred during the β → α phase transformation. Variant selection was observed to depend on the orientation of the deformed prior β grains. In the high niobium content alloy, a lower α volume fraction during hot rolling gave rise to different β textures and promoted the formation of a Goss component. This contributed to the {11 2-bar 0} <10 1-bar 0> component upon cooling, with variant selection enhanced by anisotropic grain breakup. (authors)

36 MATERIALS SCIENCE↗

DOE OSTI2019

Using Charge-Coupled Devices to Characterize Neutron Events

Ultra-cold neutrons (UCNs) are free neutrons with less than 300 neV of kinetic energy. UCNs are useful for studying position-dependent quantum states, as they are only influenced by Earth’s gravity. Precise measurements of these quantum states can give great insight into dark matter, dark energy, and quantum gravity. We have been calibrating and testing a charge-coupled device (CCD) so that it can be coated with boron-10 to track the reaction products produced between the boron and UCNs. Additionally, we have been using a simulation software package called The Stopping and Range of Ions in Matter (SRIM), which uses Monte Carlo methods to track ions in a chosen target. This package is useful to find a correlation between incident ion angles and 2D variance of the CCD hit.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1986

Modeling, simulation and control for a cryogenic fluid management facility, preliminary report

The synthesis of a control system for a cryogenic fluid management facility was studied. The severe demand for reliability as well as instrumentation and control unique to the Space Station environment are prime considerations. Realizing that the effective control system depends heavily on quantitative description of the facility dynamics, a methodology for process identification and parameter estimation is postulated. A block diagram of the associated control system is also produced. Finally, an on-line adaptive control strategy is developed utilizing optimization of the velocity form control parameters (proportional gains, integration and derivative time constants) in appropriate difference equations for direct digital control. Of special concern are the communications, software and hardware supporting interaction between the ground and orbital systems. It is visualized that specialist in the OSI/ISO utilizing the Ada programming language will influence further development, testing and validation of the simplistic models presented here for adaptation to the actual flight environment.

Turner, Max A.↗

NASA NTRS2000

Description of the AILS Alerting Algorithm

This document provides a complete description of the Airborne Information for Lateral Spacing (AILS) alerting algorithms. The purpose of AILS is to provide separation assurance between aircraft during simultaneous approaches to closely spaced parallel runways. AILS will allow independent approaches to be flown in such situations where dependent approaches were previously required (typically under Instrument Meteorological Conditions (IMC)). This is achieved by providing multiple levels of alerting for pairs of aircraft that are in parallel approach situations. This document#s scope is comprehensive and covers everything from general overviews, definitions, and concepts down to algorithmic elements and equations. The entire algorithm is presented in complete and detailed pseudo-code format. This can be used by software programmers to program AILS into a software language. Additional supporting information is provided in the form of coordinate frame definitions, data requirements, calling requirements as well as all necessary pre-processing and post-processing requirements. This is important and required information for the implementation of AILS into an analysis, a simulation, or a real-time system.

Samanant, Paul↗

NASA NTRS2014

Drought Prediction for Socio-Cultural Stability Project

The primary objective of this project is to answer the question: "Can existing, linked infrastructures be used to predict the onset of drought months in advance?" Based on our work, the answer to this question is "yes" with the qualifiers that skill depends on both lead-time and location, and especially with the associated teleconnections (e.g., ENSO, Indian Ocean Dipole) active in a given region season. As part of this work, we successfully developed a prototype drought early warning system based on existing/mature NASA Earth science components including the Goddard Earth Observing System Data Assimilation System Version 5 (GEOS-5) forecasting model, the Land Information System (LIS) land data assimilation software framework, the Catchment Land Surface Model (CLSM), remotely sensed terrestrial water storage from the Gravity Recovery and Climate Experiment (GRACE) and remotely sensed soil moisture products from the Aqua/Advanced Microwave Scanning Radiometer - EOS (AMSR-E). We focused on a single drought year - 2011 - during which major agricultural droughts occurred with devastating impacts in the Texas-Mexico region of North America (TEXMEX) and the Horn of Africa (HOA). Our results demonstrate that GEOS-5 precipitation forecasts show skill globally at 1-month lead, and can show up to 3 months skill regionally in the TEXMEX and HOA areas. Our results also demonstrate that the CLSM soil moisture percentiles are a goof indicator of drought, as compared to the North American Drought Monitor of TEXMEX and a combination of Famine Early Warning Systems Network (FEWS NET) data and Moderate Resolution Imaging Spectrometer (MODIS)'s Normalizing Difference Vegetation Index (NDVI) anomalies over HOA. The data assimilation experiments produced mixed results. GRACE terrestrial water storage (TWS) assimilation was found to significantly improve soil moisture and evapotransportation, as well as drought monitoring via soil moisture percentiles, while AMSR-E soil moisture assimilation produced marginal benefits. We carried out 1-3 month lead-time forecast experiments using GEOS-5 forecasts as input to LIS/CLSM. Based on these forecast experiments, we find that the expected skill in GEOS-5 forecasts from 1-3 months is present in the soil moisture percentiles used to indicate drought. In the case of the HOA drought, the failure of the long rains in April appears in the February 1, March 1 and April 1 initialized forecasts, suggesting that for this case, drought forecasting would have provided some advance warning about the drought conditions observed in 2011. Three key recommendations for follow-up work include: (1) carry out a comprehensive analysis of droughts observed over the entire period of record for GEOS-5 forecasts; (2) continue to analyze the GEOS-5 forecasts in HOA stratifying by anomalies in long and short rains; and (3) continue to include GRACE TWS, Soil Moisture/Ocean Salinity (SMOS) and the upcoming NASA Soil Moisture Active/Passive (SMAP) soil moisture products in a routine activity building on this prototype to further quantify the benefits for drought assessment and prediction.

Peters-Lidard, Christa↗

DOE OSTI2017

NONPARAMETRIC EMPIRICAL BAYES ESTIMATION THROUGH DECONVOLUTION IN PROBABILISTIC RISK ANALYSIS

The advent of Markov Chain Monte Carlo (MCMC) simulations and availability of open source software made full hierarchical Bayesian analysis tractable and a popular choice in parameter estimation for Probabilistic Risk Assessment (PRA). However, despite its theoretical attractiveness, the hierarchical Bayesian analysis is not without its problems. Two of the most prominent practical difficulties in applying hierarchical Bayes analysis in practice to analyze source-to-source variability, for example, is its sensitivity to the selection of the first-stage prior and dependence of the rate of convergence on the selection of the first-stage prior. The first-stage prior in hierarchical Bayesian analysis is usually assumed having a parametric form, often conjugate to the likelihood function (aleatory model). To facilitate convergence for hierarchical Bayes models, the first-stage prior is frequently set through empirical Bayes estimate, which can use available historical data to find the parameters of the first-stage prior. The paper discusses a new nonparametric empirical Bayes estimation and compare it to several well-known parametric estimates such as method of moments and maximum likelihood. The new nonparametric technique exploits the prior predictive distribution as integral equation and proceeds to solve it with respect to prior assuming the sampling data distribution and aleatory model are available. The discussion covers topics such as selection of aleatory model for future data, selection of regularization parameter, and density estimation for historical data. For comparison, the paper is using contrived as well as real-world data from utilities. Utilities data represent failure data with Poisson distribution used for aleatory model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Adapting Grid Criticality for Data Centers

This presentation explores the evolving definition of “critical load” in the electric grid, emphasizing the growing importance of digital infrastructure—particularly data centers—in grid resilience, restoration, and modernization. As utilities increasingly rely on AI-driven analytics and software-defined control systems, data centers have shifted from passive electricity consumers to essential computational hubs that enable National Critical Functions (NCFs) and support real-time grid operations. The deck examines the scale and impact of digital loads, the need for grid modernization to manage rapid load growth, and the diverse computing paradigms required for AI deployment. It introduces a tiered taxonomy for classifying critical loads, highlights operational dependencies between the grid and digital infrastructure, and discusses policy implications for integrating data centers into emergency planning and restoration protocols. Through case studies and practical frameworks, the presentation provides actionable insights for utilities, regulators, and planners navigating the digital transformation of the power sector.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2024

PeakQC: A Software Tool for Omics-Agnostic Automated Quality Control of Mass Spectrometry Data

Mass spectrometry is broadly employed to study complex molecular mechanisms in various biological and environmental fields, enabling 'omics' research such as proteomics, metabolomics, and lipidomics. As study cohorts grow larger and more complex with dozens to hundreds of samples, the need for robust quality control (QC) measures through automated software tools becomes paramount to ensure the integrity, high quality, and validity of scientific conclusions from downstream analyses and minimize the waste of resources. Since existing QC tools are mostly dedicated to proteomics, automated solutions supporting metabolomics are needed. To address this need, we developed the software PeakQC, a tool for automated QC of MS data that is independent of omics molecular types (i.e., omics-agnostic). It allows automated extraction and inspection of peak metrics of precursor ions (e.g., errors in mass, retention time, arrival time) and supports various instrumentations and acquisition types, from infusion experiments or using liquid chromatography and/or ion mobility spectrometry front-end separations and with/without fragmentation spectra from data-dependent or independent acquisition analyses. Diagnostic plots for fragmentation spectra are also generated. Here, in this paper, we describe and illustrate PeakQC’s functionalities using different representative data sets, demonstrating its utility as a valuable tool for enhancing the quality and reliability of omics mass spectrometry analyses.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

Dielectric relaxation in 0-3 PVDF-Ba(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} composites

(1-x)PVDF-xBa(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} ceramic-polymer composites with x = 0.025, 0.05, 0.10, 0.15 were prepared using melt-mixing technique. The crystal symmetry, space group and unit cell dimensions were determined from the XRD data of Ba(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} using FullProf software, whereas crystallite size and lattice strain were estimated using Williamson-Hall approach. The distribution of Ba(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} particles in the PVDF matrix were examined on the cryo-fractured surfaces using a scanning electron microscope. Cole-Cole and pseudo Cole-Cole analysis suggested the dielectric relaxation in this system to be of non-Debye type. Filler concentration dependent real and imaginary parts of dielectric constant as well as ac conductivity data followed definite trends of exponential growth types of variation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Multiparameter optical fiber sensing for energy infrastructure through nanoscale light–matter interactions: From hardware to software, science to commercial opportunities

Monitoring of energy infrastructure through robust yet economical sensing platforms is becoming an area of increased importance, with ubiquitous applications including the electrical grid, natural gas and oil transportation pipelines, H2 infrastructure (storage and transportation), carbon storage, power generation, and subsurface environments. Plasmonic and functional nanomaterial enabled fiber optic sensors show excellent promise for a wide range of sensing applications due to their versatility to be engineered for specific analytes of interest while retaining inherent advantages of the optical fiber sensor platform. Through the design of novel sensing layers, the optical transduction mechanism and wavelength dependence can also be tailored for ease of integration with low-cost interrogation systems enabling an inexpensive yet highly functional optical fiber sensing platform. In addition, recent advances in artificial intelligence and machine learning theoretical methods have been leveraged to simultaneously extract multiple parameters through multi-wavelength interrogation such that unique wavelengths can also serve as unique sensing elements, analogous to electronic nose sensor technologies. The concept of an optical fiber based “photonic nose” via multiple interrogation wavelengths and/or sensor nodes offers a compelling platform technology to realize multiparameter speciation of chemical analytes within complex gas mixtures. In this Perspective, we further generalize the notion of multiparameter sensing through the novel “photonic nervous system” concept based upon low-cost, functionalized optical fiber sensor probes monitoring a variety of distinct analyte classes (physical, chemical, electromagnetic, etc.) simultaneously to provide broad situational awareness via integrated sensors.

Su, Yang-Duan (ORCID:0000000214820902)↗

DOE OSTI2024

Device Feasibility Analysis of Multi-level FeFETs for Neuromorphic Computing

As an emerging non-volatile memory device technology, Ferroelectric Field-Effect Transistors (FeFETs) can enable low-power, adaptive intelligent system design. However, device dimension and operating voltage dependent reliability issues of scaled FeFETs can ultimately lead to degraded performance in solving machine learning tasks. In this article, detailed experimental characterization of FeFET devices of different dimensions have been carried out to explicitly evaluate the non-ideal behavior in device conductance programming properties like number of programming states, cycle-to-cycle (C2C) variations, device-to-device (D2D) variations, and state retention. A hardware-aware software simulation approach has been adopted to capture the adversarial effects of the non-idealities on recognition accuracy through algorithm-level performance assessment by including them in NeuroSim, a popular neural network hardware simulator, to execute a neural network model considering all other hardware constraints. With the added non-idealities, significant accuracy degradation has been observed compared to the ideal scenarios where D2D variations play the most critical role. Thereafter, feasibility of a variation-aware training method has been evaluated to tackle the accuracy drop.

42 ENGINEERING↗

DOE OSTI2021

A Software Framework for Comparing Training Approaches for Spiking Neuromorphic Systems

There are a wide variety of training approaches for spiking neural networks for neuromorphic deployment. However, it is often not clear how these training algorithms perform or compare when applied across multiple neuromorphic hardware platforms and multiple datasets. In this work, we present a software framework for comparing performance across four neuromorphic training algorithms across three neuromorphic simulators and four simple classification tasks. We introduce an approach for training a spiking neural network using a decision tree, and we compare this approach to training algorithms based on evolutionary algorithms, back-propagation, and reservoir computing. We present a hyperparameter optimization approach to tune the hyperparameters of the algorithm, and show that these optimized hyperparameters depend on the processor, algorithm, and classification task. Finally, we compare the performance of the optimized algorithms across multiple metrics, including accuracy, training time, and resulting network size, and we show that there is not one best training algorithm across all datasets and performance metrics.

Schuman, Catherine↗

DOE OSTI2021

Radiological Anomaly Detection And Identification (RADAI) v1.0

The Radiological Anomaly Detection and Identification (RADAI) software package is a python library for implementing, training, and storing algorithms that detect and identify anomalies in gamma-ray spectra. The library defines a general framework for implementing detection (binary) and identification (classification) algorithms, objects to encapsulate the results of analyses, a variety of temporal filtering tools that can be used in constructing algorithms, and conceptual design that allows easy reading and writing of algorithms (and their time dependent state). In addition to this framework, the library includes implementations of a variety of algorithms from the scientific literature including: gross-counts k-sigma, SPRT, N-SCRAD, Region of Interest, and Censored Energy Window. The implementation of these algorithms within the RADAI package was done to facilitate user-initiated training and configuration to by applied to different gamma-ray detector types. Finally, benchmarked and synthetic datasets will be made available for standardized algorithm characterization with corresponding utilities in the RADAI package for data access and processing.

Joshi, Tenzing↗

DOE OSTI2021

Resiliency in numerical algorithm design for extreme scale simulations

Here this work is based on the seminar titled ‘Resiliency in Numerical Algorithm Design for Extreme Scale Simulations’ held March 1–6, 2020, at Schloss Dagstuhl, that was attended by all the authors. Advanced supercomputing is characterized by very high computation speeds at the cost of involving an enormous amount of resources and costs. A typical large-scale computation running for 48 h on a system consuming 20 MW, as predicted for exascale systems, would consume a million kWh, corresponding to about 100k Euro in energy cost for executing 10 23 floating-point operations. It is clearly unacceptable to lose the whole computation if any of the several million parallel processes fails during the execution. Moreover, if a single operation suffers from a bit-flip error, should the whole computation be declared invalid? What about the notion of reproducibility itself: should this core paradigm of science be revised and refined for results that are obtained by large-scale simulation? Naive versions of conventional resilience techniques will not scale to the exascale regime: with a main memory footprint of tens of Petabytes, synchronously writing checkpoint data all the way to background storage at frequent intervals will create intolerable overheads in runtime and energy consumption. Forecasts show that the mean time between failures could be lower than the time to recover from such a checkpoint, so that large calculations at scale might not make any progress if robust alternatives are not investigated. More advanced resilience techniques must be devised. The key may lie in exploiting both advanced system features as well as specific application knowledge. Research will face two essential questions: (1) what are the reliability requirements for a particular computation and (2) how do we best design the algorithms and software to meet these requirements? While the analysis of use cases can help understand the particular reliability requirements, the construction of remedies is currently wide open. One avenue would be to refine and improve on system- or application-level checkpointing and rollback strategies in the case an error is detected. Developers might use fault notification interfaces and flexible runtime systems to respond to node failures in an application-dependent fashion. Novel numerical algorithms or more stochastic computational approaches may be required to meet accuracy requirements in the face of undetectable soft errors. These ideas constituted an essential topic of the seminar. The goal of this Dagstuhl Seminar was to bring together a diverse group of scientists with expertise in exascale computing to discuss novel ways to make applications resilient against detected and undetected faults. In particular, participants explored the role that algorithms and applications play in the holistic approach needed to tackle this challenge. This article gathers a broad range of perspectives on the role of algorithms, applications and systems in achieving resilience for extreme scale simulations. The ultimate goal is to spark novel ideas and encourage the development of concrete solutions for achieving such resilience holistically.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Demonstrating Advanced Sensors for In-Situ Monitoring Towards Qualification of Nuclear Relevant Components

The U.S. Department of Energy’s Office of Nuclear Energy Advanced Materials and Manufacturing Technologies (AMMT) program is pursuing qualification of laser powder bed fusion (LPBF) components for nuclear applications. A major focus of this effort is the use of in situ process monitoring and machine learning–based tools to establish real-time quality assurance. The primary objective of this report is to identify and evaluate the most relevant in situ sensor systems for LPBF, and to document the deployment of these systems across platforms critical to the AMMT program. This work demonstrates how in situ monitoring can detect process anomalies, track geometry-dependent flaws, and identify limiting combinations of processing parameters—particularly those related to energy density and complex geometries (e.g., overhanging structures). To support this goal, a diverse suite of sensor modalities was evaluated across LPBF platforms, including visible and near-infrared (NIR) imaging, fringe projection profilometry, long-wavelength infrared (LWIR) thermography, and high-speed photodiode/pyrometry systems. These sensor streams were integrated with Peregrine, a machine-agnostic software platform that, among other capabilities, can generate real-time process anomaly classification. This report documents sensor deployments on multiple AMMT flagship platforms, including the Concept Laser M2 and Renishaw AM400/AM250 systems. Calibration builds with complex, flaw-prone geometries such as unsupported overhangs, stepped features, and thin walls, were used to evaluate how well Peregrine and its associated sensors could detect process anomalies and other instabilities under varied energy densities. It will be shown how Peregrine reliably identifies common process anomalies such as recoater streaking, superelevation, etc., and can be used in post-build analysis for anomaly spatial distributions throughout the build height to better understand the impact of geometry and processing parameter choice on the build. This work demonstrates measurable progress toward the vision that components can be born-qualified by establishing a real-time monitoring framework, identifying limiting process conditions, and laying the foundation for sensor fusion–enabled prediction pipelines that are scalable across platforms and applicable to nuclear-relevant components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Software Tools Ecosystem Project (STEP) Midyear Report CY2025

This document provides a technical project report for the first six months of 2025 for the Software Tools Ecosystem Project (STEP). The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities. Our challenges include the wide breadth of our stakeholders and rapidly evolving platform technology dependencies.

97 MATHEMATICS AND COMPUTING↗