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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Scalable in situ non-destructive evaluation of additively manufactured components using process monitoring, sensor fusion, and machine learning

Laser Powder Bed Fusion (L-PBF) Additive Manufacturing (AM) is among the metal 3D printing technologies most broadly adopted by the manufacturing industry. However, the current industry qualification paradigm for critical-application L-PBF parts relies heavily on expensive non-destructive inspection techniques, which significantly limits the use-cases of L-PBF. In situ monitoring of the process promises a less expensive alternative to ex situ testing, but existing sensor technologies and data analysis techniques struggle to detect sub-surface flaws (e.g., porosity and cracking) on production-scale L-PBF printers. In this work, an in situ NDE (INDE) system was engineered to detect subsurface flaws detected in X-Ray Computed Tomography (XCT) directly from process monitoring data. A multilayer, multimodal data input allowed the INDE system to detect numerous subsurface flaws in the size range of 200–1000µm using a novel human-in-the-loop annotation procedure. Furthermore, a framework was established for generating probability-of-detection (POD) and probability-of-false-alarm (PFA) curves compliant with NDE standards by systematically comparing instances of detected subsurface flaws to post-build XCT data. Here, we also introduce for the first time in the AM in situ sensing literature the a 90/95 – the flaw size corresponding to a 90% detection rate on the lower 95% confidence interval of the POD curve. The INDE system successfully demonstrated POD capabilities commensurate with traditional NDE methods. Traditional ML performance metrics were also shown to be inadequate for assessing the ability of the INDE system’s flaw detection performance. It is the hope of the authors that future studies will adopt the POD and PFA approach outlined here to provide better insight into the utility of process monitoring for AM.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Analytical and Computational Advances, Opportunities, and Challenges in Marine Organic Biogeochemistry in an Era of “Omics”

Advances in sampling tools, analytical methods, and data handling capabilities have been fundamental to the growth of marine organic biogeochemistry over the past four decades. There has always been a strong feedback between analytical advances and scientific advances. However, whereas advances in analytical technology were often the driving force that made possible progress in elucidating the sources and fate of organic matter in the ocean in the first decades of marine organic biogeochemistry, today process-based scientific questions should drive analytical developments. Several paradigm shifts and challenges for the future are related to the intersection between analytical progress and scientific evolution. Untargeted “molecular headhunting” for its own sake is now being subsumed into process-driven targeted investigations that ask new questions and thus require new analytical capabilities. However, there are still major gaps in characterizing the chemical composition and biochemical behavior of macromolecules, as well as in generating reference standards for relevant types of organic matter. Field-based measurements are now routinely complemented by controlled laboratory experiments and in situ rate measurements of key biogeochemical processes. And finally, the multidisciplinary investigations that are becoming more common generate large and diverse datasets, requiring innovative computational tools to integrate often disparate data sets, including better global coverage and mapping. Here, we compile examples of developments in analytical methods that have enabled transformative scientific advances since 2004, and we project some challenges and opportunities in the near future. We believe that addressing these challenges and capitalizing on these opportunities will ensure continued progress in understanding the cycling of organic carbon in the ocean.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

The INTERSECT Open Federated Architecture for the Laboratory of the Future

A federated instrument-to-edge-to-center architecture is needed to autonomously collect, transfer, store, process, curate, and archive scientific data and reduce human-in-the-loop needs with (a) common interfaces to leverage community and custom software, (b) pluggability to permit adaptable solutions, reuse, and digital twins, and (c) an open standard to enable adoption by science facilities world-wide. The Selfdriven Experiments for Science/Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with autonomous experiments, “self-driving” laboratories, smart manufacturing and artificial intelligence (AI) driven design, discovery and evaluation. It creates an open federated architecture for the laboratory of the future using a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture.

Engelmann, Christian↗

DOE OSTI2024

Search for the decay of the Higgs boson to a pair of light pseudoscalar bosons in the final state with four bottom quarks in proton-proton collisions at $ \sqrt{\textrm{s}} $ = 13 TeV

A search is presented for the decay of the 125 GeV Higgs boson (H) to a pair of new light pseudoscalar bosons (a), followed by the prompt decay of each a boson to a bottom quark-antiquark pair, $ \textrm{H}\to \textrm{aa}\to \textrm{b}\overline{\textrm{b}}\textrm{b}\overline{\textrm{b}} $. The analysis is performed using a data sample of proton-proton collisions collected with the CMS detector at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb$^{−1}$. To reduce the background from standard model processes, the search requires the Higgs boson to be produced in association with a leptonically decaying W or Z boson. The analysis probes the production of new light bosons in a 15 < m$_{a}$ < 60 GeV mass range. Assuming the standard model predictions for the Higgs boson production cross sections for pp → WH and ZH, model independent upper limits at 95% confidence level are derived for the branching fraction $ \mathcal{B}\left(\textrm{H}\to \textrm{aa}\to \textrm{b}\overline{\textrm{b}}\textrm{b}\overline{\textrm{b}}\right) $. The combined WH and ZH observed upper limit on the branching fraction ranges from 1.10 for m$_{a}$ = 20 GeV to 0.36 for m$_{a}$ = 60 GeV, complementing other measurements in the μμττ, ττττ and bbℓℓ (ℓ = μ, τ) channels.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Search for a new scalar resonance decaying to a Higgs boson and another new scalar particle in the final state with two bottom quarks and two photons in proton-proton collisions at $\sqrt{s} = 13$ TeV

A search is presented for a new scalar resonance, X, decaying to a standard model Higgs boson and another new scalar particle, Y, in the final state where the Higgs boson decays to a $\text{b}\overline{\text{b} }$ pair, while the Y particle decays to a pair of photons. The search is performed in the mass range 240–1000 GeV for the resonance X, and in the mass range 70–800 GeV for the particle Y, using proton-proton collision data collected by the CMS experiment at $\sqrt{s}=13$ TeV, corresponding to an integrated luminosity of 132 fb −1 . In general, the data are found to be compatible with the standard model expectation. Observed (expected) upper limits at 95% confidence level on the product of the production cross section and the relevant branching fraction are extracted for the X → YH process, and are found to be within the range of 0.05–2.69 (0.08–1.94) fb, depending on m X and m Y . The most significant deviation from the background-only hypothesis is observed for X and Y masses of 300 and 77 GeV, respectively, with a local (global) significance of 3.33 (0.65) standard deviations.

Beyond Standard Model↗

DOE OSTI2022

Frontiers and opportunities in bioenergy crop microbiome research networks

Researchers from across the four U.S. Department of Energy Bioenergy Research Centers engaged in a microbiome workshop that focused on identifying challenges and collaboration opportunities to better understand bioenergy-relevant plant–microbe interactions. The virtual workshop included hands-on educational sessions and a keynote address on current best practices in microbiome science and community microbiome standards, as well as breakout sessions aimed at identifying microbiome-related data and measurements that should be prioritized, opportunities for and barriers to integrating plant metabolites to microbiome research, and strategies for more effectively integrating microbiome data and processes into existing models. Based on participant discussion, key findings of the workshop were the need to prioritize scaling data sharing across BRCs and the broader research community and securing collaborative infrastructure in the areas of microbiome-ecosystem modeling and molecular plant-microbe interactions. This workshop review highlights additional main findings from this event, to encourage cross-site and more holistic meta-analyses while promoting wide scientific community engagement across plant microbiome sciences.

09 BIOMASS FUELS↗

DOE OSTI2025

Detector pixel calibration of time-of-flight neutron diffractometers accelerated by machine learning

Modern time-of-flight neutron diffractometers at spallation neutron source are equipped with two dimensional detectors with fine pixelations. The flight path of neutrons from the moderator to the sample and to the detector needs to be precisely calibrated at detector pixel level using standard powders so the diffraction data from all the detector pixels can be correctly time-focused to produce high resolution diffraction peaks. The number of pixels can reach to millions which makes a single-pixel calibration process time-consuming, or even impossible, with conventional fitting routine. Here we presented a machine learning aided calibration process via a “training and predict” process by training machine learning models with the relations between the individual pixel time-of-flight diffraction pattern and fitted diffraction constant. The training models take a portion of the available pixels to predict the diffraction constants precisely and rapidly for massive pixel diffraction patterns.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Theory Techniques for Precision Physics -- Snowmass 2021 TF06 Topical Group Report

The wealth of experimental data collected at laboratory experiments suggests that there is some scale separation between the Standard Model (SM) and phenomena beyond the SM (BSM). New phenomena can manifest itself as small corrections to SM predictions, or as signals in processes where the SM predictions vanish or are exceedingly small. This makes precise calculations of the SM expectations essential, in order to maximize the sensitivity of current and forthcoming experiments to BSM physics. Here, this topical group report highlights some past and forthcoming theory developments critical for maximizing the sensitivity of the experimental program to understanding Nature at the shortest distances.

Boughezal, Radja↗

DOE OSTI2026

Demonstration and performance of an online data selection algorithm for liquid argon time projection chambers using MicroBooNE

The MicroBooNE detector is a liquid argon time projection chamber (LArTPC) that produces three-dimensional images of particle interactions using ionization charge collected by anode wire plane arrays and scintillation light collected by a light detection system. In addition to testing long-standing experimental neutrino anomalies and performing measurements of neutrino interactions with argon nuclei using the Fermilab Booster Neutrino Beam, MicroBooNE aims to develop methodologies for rare beyond the Standard Model and off-beam physics searches. Looking ahead to the upcoming Deep Underground Neutrino Experiment (DUNE), with MicroBooNE serving as a valuable testbed, achieving high sensitivity and livetime for off-beam physics while satisfying data processing and storage constraints will require data-driven, intelligent, and online or real-time data selection techniques. These techniques are essential for reducing data rates and preserving rare signals with high accuracy. In this paper, we describe a fast data selection algorithm suitable for online execution to identify electrons from stopping cosmic ray muons in the MicroBooNE detector utilizing ionization charge information, and present its performance. This represents the first demonstration of online data selection in a LArTPC using real data and charge information exclusively and provides an important proof-of-principle for applying such techniques to other LArTPC experiments such as the Short-Baseline Near Detector and DUNE.

Abratenko, P. [Tufts U. (main)]↗

DOE OSTI2022

Digitalization of an experimental electrochemical reactor via the smart manufacturing innovation platform

The exponential increase in data produced over the last two decades has revolutionized the way we collect, store, process, analyze, model, and interpret information to improve profitability. Manufacturing is no exception. How- ever, Smart Manufacturing, the digital practice, organization, workforce, and infrastructure transformation for collection and deployment of data and models at scale and at all levels of manufacturing, is a complex, costly, and labor-intensive journey that is still seeing slow adoption. The Clean Energy Smart Manufacturing Innovation Institute (CESMII), a national Manufacturing USA public-private partnership sponsored by the Department of Energy, is addressing this scaled use of data and modeling in manufacturing. CESMII has focused on how to col- lect and use operating data for numerous applications that improve productivity, precision, and performance of manufacturing operations from factory floor to supply chain using process simulation, predictive analytics, mon- itoring and control, and real-time optimization. Because contextualized data are key, CESMII has developed the Smart Manufacturing Innovation Platform (SMIP) to lower the barriers to the data that are needed to accelerate data-based model building, improve data visualization, and more quickly gain insights. Reusable, standards-based ways of doing data collection, ingestion, and contextualization are particularly important for scaling access and use of data. The SMIP uses a standards-based definition and construct for reusable information models called an SM Profile. When an SM Profile is used in conjunction with the SMIP, the SMIP ensures the availability of contextualized, operational data for model building. The present work demonstrates Smart Manufacturing and the application of the SMIP for building several data-centered models for the operation and control of an ex- perimental electrochemical reactor that reduces carbon dioxide (CO 2 ) gas to valuable liquid and gas chemicals, such as alcohols, olefins, and syngas. We describe how the SMIP plays a central role in more effective model building and we demonstrate how the electochemical reactor can be controlled and optimized for the desired products. Use of the SMIP involves the transmission of real-time sensor measurements to a cloud resource so that the operating data are available to all model building experts. The data collection and transmission process is fully automated to greatly reduce the need for manual manipulation of the data. Data-driven machine learning models are used for advanced real-time state estimation, real-time optimization, and model-based feedback control for the reactor. The application models are implemented as a system to monitor the data flow and control the electrochemical reactor with a single visualization interface. SM Profiles are used to demonstrate reusability of the information models for the reactor and the instrumentation. The application packages, algorithms, and user interfaces developed are cast as Docker images in a library to facilitate reusability of the application models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Towards a Stronger Foundation: Digitizing Commercial Buildings with Brick to Enable Portable Advanced Applications

Most large commercial buildings have digital controls for their heating, ventilation, and air-conditioning (HVAC) and lighting systems with the potential to implement advanced control strategies and data analytics. However, advanced control strategies and data analytics are rarely deployed at scale due to non-standard naming conventions and heterogenous building configurations. Semantic metadata standards, like Brick, show promise to proliferate these applications across many buildings, but they have not been widely adopted by industry due to barriers such as perceived risk and unfamiliarity with the technology. This paper describes the workflow we established and evaluated while using it to develop over ten Brick models of existing buildings. Through this process, we observed that digitizing existing commercial buildings is a cost and labor-intensive effort in which understanding the buildings’ data streams is the major bottleneck. Yet, we conclude this investment is worthwhile since various use case applications such as fault detection and diagnostics, thermal comfort analysis, and HVAC control optimization can utilize the same Brick model. The paper also explores the challenges and lessons learned we encountered while creating these data models, such as: 1) difficulties in finding metadata descriptions and relationships for existing buildings; 2) handling missing concepts in the schema needed to model a building; 3) lack of guidance on how to structure the data model or how much detail to include; 4) unfamiliarity with technologies, which makes the learning curve steep for applications developers. Finally, we also describe future directions for semantic metadata research and development to make such transformative technologies more accessible to practitioners.

Roa, Carlos Duarte↗

DOE OSTI2021

Nondestructive Assay Technical Infrastructure Program Mission and Vision

The Nondestructive Assay Program (NDAP) mission and vision is achieved by identifying and accomplishing a set of programmatic goals that correspond with eight broad technical program elements. The NDAP was created as a result of Defense Nuclear Facility Safety Board Recommendation 2007-1, entitled “Safety-Related In Situ Nondestructive Assay of Radioactive Materials,” which emphasized the need to improve in situ measurements of radioactive material at US Department of Energy (DOE) defense nuclear facilities. An NDAP five-year plan will define tasks to accomplish specific goals identified in the NDAP mission and vision. This mission and vision is applicable for eight technical program elements: Hardware/Software Development, Algorithm Development and Nuclear Data, Uncertainty Quantification, Nuclear Materials, Staffing, Personnel, And Training, Data Management, Requirement and Standards, and Information Preservation and Dissemination. An additional program element is technical support, which provides daily execution management support for the NDAP, site scope, and deliverable tracking via site task managers, along with technical advisement and support from the technical support group. The NDAP mission and vision provides attributes with specific goals for each program element, and some goals benefit multiple program elements. The goals and attributes defined herein are implemented via an NDAP five-year execution plan that defines site work scope, budget, and deliverables, all of which are updated annually. The NDAP is designed to benefit nondestructive assay (NDA) needs to support DOE nuclear criticality safety programs, ensuring that NDA technology is sufficiently capable of guaranteeing the safety of those who handle, store, process, or transport fissionable materials in the complex. Especially important for the NDAP is to maximize capabilities to identify, characterize, and manage in situ fissile material deposits in process equipment to ensure nuclear criticality safety at processing facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

On Transfer Learning Of Neural Networks Using Bi-Fidelity Data For Uncertainty Propagation

Due to their high degree of expressiveness, neural networks have recently been used as surrogate models for mapping inputs of an engineering system to outputs of interest. Once trained, neural networks are computationally inexpensive to evaluate and remove the need for repeated evaluations of computationally expensive models in uncertainty quantification applications. However, given the highly parameterized construction of neural networks, especially deep neural networks, accurate training often requires large amounts of simulation data that may not be available in the case of computationally expensive systems. In this paper, to alleviate this issue for uncertainty propagation, we explore the application of transfer learning techniques using training data generated from both high- and low-fidelity models. We explore two strategies for coupling these two datasets during the training procedure, namely, the standard transfer learning and the bi-fidelity-weighted learning. In the former approach, a neural network model mapping the inputs to the outputs of interest is trained based on the low-fidelity data. The high-fidelity data are then used to adapt the parameters of the upper layer(s) of the low-fidelity network, or train a simpler neural network to map the output of the low-fidelity network to that of the high-fidelity model. In the latter approach, the entire low-fidelity network parameters are updated using data generated via a Gaussian process model trained with a small high-fidelity dataset. The parameter updates are performed via a variant of stochastic gradient descent with learning rates given by the Gaussian process model. Using three numerical examples, we illustrate the utility of these bi-fidelity transfer learning methods where we focus on accuracy improvement achieved by transfer learning over standard training approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Soil organic carbon is not just for soil scientists: measurement recommendations for diverse practitioners

Soil organic carbon (SOC) regulates terrestrial ecosystem functioning, provides diverse energy sources for soil microorganisms, governs soil structure, and regulates the availability of organically bound nutrients. Investigators in increasingly diverse disciplines recognize how quantifying SOC attributes can provide insight about ecological states and processes. Today, multiple research networks collect and provide SOC data, and robust, new technologies are available for managing, sharing, and analyzing large data sets. Here, we advocate that the scientific community capitalize on these developments to augment SOC data sets via standardized protocols. We describe why such efforts are important and the breadth of disciplines for which it will be helpful, and outline a tiered approach for standardized sampling of SOC and ancillary variables that ranges from simple to more complex. We target scientists ranging from those with little to no background in soil science to those with more soil-related expertise, and offer examples of the ways in which the resulting data can be organized, shared, and discoverable.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Search for invisible Higgs-boson decays in events with vector-boson fusion signatures using 139 fb -1 of proton-proton data recorded by the ATLAS experiment

A direct search for Higgs bosons produced via vector-boson fusion and subsequently decaying into invisible particles is reported. The analysis uses 139 fb -1 of pp collision data at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV recorded by the ATLAS detector at the LHC. The observed numbers of events are found to be in agreement with the background expectation from Standard Model processes. For a scalar Higgs boson with a mass of 125 GeV and a Standard Model production cross section, an observed upper limit of 0.145 is placed on the branching fraction of its decay into invisible particles at 95% confidence level, with an expected limit of 0.103. These results are interpreted in the context of models where the Higgs boson acts as a portal to dark matter, and limits are set on the scattering cross section of weakly interacting massive particles and nucleons. Invisible decays of additional scalar bosons with masses from 50 GeV to 2 TeV are also studied, and the derived upper limits on the cross section times branching fraction decrease with increasing mass from 1.0 pb for a scalar boson mass of 50 GeV to 0.1 pb at a mass of 2 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Advancing electrochemical impedance analysis through innovations in the distribution of relaxation times method

Electrochemical impedance spectroscopy (EIS) is a key tool across various scientific disciplines, including energy sciences, chemistry, and biology, enabling the analysis of electrochemical systems. However, conventional methods for interpreting EIS data are often complex and model dependent. The distribution of relaxation times (DRT) offers a non-parametric approach that simplifies the interpretation process by providing a timescale interpretation of EIS data. This article provides a comprehensive review of current methods for DRT inversion. Additionally, a survey of practitioners highlights key challenges in the field. Here, the findings underscore the need for standardized DRT analysis and benchmarks, as well as the development of automated analysis tools. These advancements would improve the usability and interpretability of EIS data. Ultimately, implementing these improvements could not only propel the field forward but also expand the application of DRT in scientific research by making it accessible to a broader range of researchers, including those without specialized expertise in programming or statistics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Designing alternative fuels for advanced compression ignition engines necessitates a predictive model for cetane number (CN). In this study, the physics-informed graph neural networks are introduced for a reliable CN prediction by considering molecular features pertinent to the physical properties of molecules that affect CN. The reliability of measured data is another key factor to consider for improving the predictive model. Various experimental instruments for measuring CN exist, including standard and non-standard methods. In this regard, a systematic data quality analysis was carried out for the total 630 CNs collected from literature and new measurements in this study using Advanced Fuel Ignition Delay Analyzer (AFIDA). The results from this data curation process were reflected in the model by imposing lower sample weights on the data coming from less reliable measurement techniques. This approach effectively maximized the prediction accuracy while incorporating data from all available sources. Using the sample weights decreased the mean absolute error (MAE) up to 0.8 CN units. The accuracy was also improved by introducing the CN-related physical properties (the number of hydrogen bond donors and acceptors); the test set MAE is 5.74 and 7.01 for the model with and without such properties, respectively. Investigating molecular structural effects on CN was also carried out to gain chemical insights into factors used to design new fuel candidates. The dimensionality reduction analysis of feature vectors showed a clear clustering in terms of functional groups and CN and the structural effect derived from the model was consistent with the physicochemical insights. Finally, this physics-informed model and data curation would be helpful for accurate CN prediction and inform rational fuel design.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Customs: Inspect and Report Python Imports (customs) v1.0.0

We have developed a simple, minimally invasive monitoring framework that enables us to capture key metrics from Python user processes. This is part of a larger effort to collect data across our entire data-intensive science workload at NERSC. The approach for Python is inspired by a similar framework developed for Blue Waters at NCSA. Both frameworks leverage standard Python features, sitecustomize and atexit, to capture Python imports of interest and other job data. The customs package decomposes the information capture into separate inspection and reporting interfaces.

Thomas, Rollin↗