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DOE OSTI2025

FAIR Surrogate Benchmarks Supporting AI and Simulation Research (Final Report)

Computational Science is being revolutionized by integrating AI and simulation and, in particular, by deep learning surrogate models that can replace all or part of traditional large‐scale HPC computations. Such surrogates can achieve remarkable performance improvements, as much as several orders of magnitude, and save both compute time and energy. The Surrogate Benchmark Initiative (SBI) project creates a community repository and FAIR (Findable, Accessible, Interoperable, and Reusable) data ecosystem for HPC application surrogate benchmarks. The SBI team comes from Argonne National Laboratory (ANL), Indiana University (IU), Rutgers University, the University of Tennessee, Knoxville (UTK), and the University of Virginia (UVA). SBI repositories include data, code, and all relevant collateral artifacts that the science and engineering community need to use and reuse these data sets and surrogates. SBI repositories generate active research from both the participants in SBI and the broad community of AI and domain scientists. This project develops surrogates that use several different neural nets to learn and quickly infer the results of simulations and data systems and captures them as surrogate benchmarks with a rich set of metadata covering: Data; Model; Metrics specification; Machine specification; and Science, Speed, and Power Results. We research FAIR metadata for these benchmarks. We develop application surrogate examples as benchmarks across many fields (ANL, UTK, IU, UVA). We also study non-Surrogate benchmarks that have many common features and similar issues as regards FAIRness. We work with MLCommons (UVA, UTK), which is a major machine learning benchmarking activity where we get metadata ontologies, software, and benchmarks, Benchmarks have datasets, models, and metadata and they need a technical framework developed by UTK and Rutgers and deployed by UVA. We study features of Surrogates including performance, training set size, and uncertainty quantification (Rutgers, UVA and IU).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Software Defined Architectures for Portability and Performance

The Software Defined Architectures for Portability and Performance (SODAPOP) project developed a co-design framework to partition and map converged applications on specialized heterogeneous architectures. We started from key domain applications that combine scientific simulation with data analytics and machine learning as drivers to integrate our framework. The framework includes high-level compilers that interfaces with high-level programming frameworks, domain-specific optimization passes, and hardware-oriented optimizations. The framework leverages hardware generators to enable specialization and facilitate exploration of custom system designs.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

Software for Data Analysis with Graphical Models

Probabilistic graphical models are being used widely in artificial intelligence and statistics, for instance, in diagnosis and expert systems, as a framework for representing and reasoning with probabilities and independencies. They come with corresponding algorithms for performing statistical inference. This offers a unifying framework for prototyping and/or generating data analysis algorithms from graphical specifications. This paper illustrates the framework with an example and then presents some basic techniques for the task: problem decomposition and the calculation of exact Bayes factors. Other tools already developed, such as automatic differentiation, Gibbs sampling, and use of the EM algorithm, make this a broad basis for the generation of data analysis software.

Buntine, Wray L.↗

NASA NTRS2010

Constellation Program DOLILU Operational Concepts

Day of launch I-load uplink (DOLILU) and a corresponding day of launch trajectory and loads evaluation are being considered for the Constellation Program. Abort effectiveness, controllability, and ascent structural loads all improve with some of the flight software I-loads designed using current measured atmospheric conditions. While a generalized DOLILU framework has been assumed, specific implementation details have not yet been discussed in depth nor documented. Operational improvements can be leveraged from Space Shuttle experience to create a more cost-effective and streamlined process while maintaining the integrity of the results. A preliminary discussion of DOLILU design methodology is presented followed by some suggestions and implementation details for Constellation Program DOLILU operations

Puperi, Daniel S.↗

NASA NTRSDate not supplied

New developments in space radiation research at NASA: Annotating data using a novel radiation biology ontology

Like many interdisciplinary sciences, data producers and consumers in the field of radiation biology often use a wide variety of terminology to describe their experiments and data. Furthermore, space systems and technologies are rapidly evolving, and a shared understanding and common terminology for these is also lacking. The efficiency of research organizations can be enhanced by standardizing metadata through the use of knowledge resources like ontologies. Employing a sophisticated model such as a formal ontology to standardize metadata enables automated data acquisition processes and supports more complete, accurate meta-analysis through more efficient and complete data discovery and retrieval, particularly when using multiple data sources. Thus, we developed the Radiation Biology Ontology (RBO) in order to improved radiation biology metadata uniformity and transparency. We used open-source software (the Ontology Development Kit, Protégé and WebProtégé) and worked within the OBO Foundry framework, which includes a set of ontology development principles and practices for ontology consistency, uniformity, and accountability. The RBO has now been incorporated into two radiation research data repositories, NASA’s GeneLab omics database (https://genelab.nasa.gov), and the European Commission STORE database (https://www.storedb.org/). Continuous build integration tools allowed our international RBO collaboration to be more efficient and focus its efforts on semantic model design. Currently, the RBO contains over 300 annotated classes and individuals specific to the study of radiation on biological systems, as well as imports of many additional classes from other OBO Foundry ontologies that relate to and/or provide context for these RBO entities. We publish the RBO through the OBO Foundry, so that it is available for browsing, download, and querying through NCBI Bioportal web site and application programming interface. The NASA Ames Life Science Data Archive (ALSDA) is also in the process of adopting use of the RBO, taking NASA one step closer to a knowledge-based system for space biology data. It is our hope that the global communities of radiation research Investigators, data curators and data analysts can similarly leverage the RBO and will contribute to its further development.

radiation↗

NASA NTRSDate not supplied

Lunar Search & Rescue Applications of Lunar GNSS

Accurate lunar navigation and timing knowledge provides for the development of safety-critical services in the cislunar and lunar surface domain. Currently under development, the Goddard Space Flight Center’s (GSFC) Search and Rescue Mission Office is investigating and integrating search and rescue (SAR) capability into planned and future lunar communication and navigation interfaces. Lunar Search and Rescue (LunaSAR) development has a stated end-goal for assured, reliable, and timely indication of distress events for a wide variety of lunar surface users, including government-sponsored, commercial, and international users. LunaSAR performance requirements are modelled after the current terrestrial Cospas-Sarsat distress notification system, leveraging an internationally robust global navigation satellite system (GNSS) ecosystem as a core element of survivor locating capability. This presentation will discuss NASA’s work to develop user-focused distress messaging capabilities including infusion of example sensor data for triggering of automated distress alerts coupled with location-tagging. Additionally, the presentation will examine overall message structures, rotating fields for use in bi-directional distress messaging, and specific use cases based on NASA’s lunar exploration and lunar communication relay architectures. Modelling and simulation of LunaSAR use by individual lunar explorers will be discussed, based on notional industry and government design reference missions and mission considerations. Results from GSFC-funded Internal Research and Development (IRAD) efforts will be detailed, including successful distress message formulation simulating the ingestion of example legacy space suit telemetry fields. Hardware-in-the-loop testing using high-reliability software defined radio (SDR) modules serve as an example of IRAD successes and the framework for technical requirements. Architectural development and technical evolution from 2020 to 2021 included alignment of LunaSAR distress waveforms with ongoing NASA LunaNet interoperability development, as well as engagement with NASA Lunar Spectrum authorities for allocation of UHF-band distress frequencies on the lunar surface. S-Band and UHF-band transmission characteristics will be detailed, along with band-specific applications of each emission type. Additionally, examples of ingestion and formatting of GNSS signals (using historical terrestrial National Marine Electronics Association-formatted GNSS data) will be detailed, underscoring lunar user needs for a common lunar GNSS receiver output message framework. Maturity and ability to support evolving lunar exploration goals has been demonstrated and will be detailed, with maturity gaps such as position, navigation, and timing (PNT) and lunar reference frames identified within the context of distress message generation. Provision of LunaSAR services for lunar surface users represents a new era of ensured safety for lunar explorers and builds off of forty years of the Cospas-Sarsat program, underscoring the importance of lunar GNSS for safety-critical applications and growing interest in safe, reliable lunar surface operations. Enabled by new GNSS systems being developed by government and industry partners, NASA will continue to evolve and integrate lunar GNSS types into distress message generation, with a focus on compact and efficient message transmission over various lunar communication links. When fielded, LunaSAR will be the first dedicated search and rescue notification system employed on another celestial body. Robust lunar navigation and timing services form the core of LunaSAR capabilities, allowing for system syncing with time-dominant sensors, and high-accuracy location of those in distress while engaged in lunar surface activities.

Search and Rescue↗

NASA NTRS2023

Thermal Management System Modeling in the Heat Transport System Simulation (HeaTSSPy) Package

This paper describes the development of a thermal management system (TMS) concept design and analysis software package called Heat Transport System Simulation (HeaTSSPy). Built within Python using the OpenMDAO framework, HeaTSSPy can be used to size and optimize an active (using liquid/air heat exchangers) or passive (using finned heat sinks) TMS. The package makes use of modular TMS elements that allow for the creation of different system architectures and includes components such as heat sinks, heat exchangers, liquid pumps, fans, ducts, air inlets, air nozzles, and liquid pipes. Modeling methods for these components include a combination of physics-based analytical and empirical equations that relate component sizing criteria to system performance. The HeatSSPy heat sink methods are fully detailed within this paper, while the heat exchanger methods are described and referenced from previous work. This paper also uses high-fidelity simulation to validate two different methods of calculating thermal resistance using CFD results. Once the methods are fully described, the code is exercised to compare an active TMS with that of a passive TMS. Design criteria for this study include rejected heat, system altitude, Mach number, and ambient temperature. These criteria are used to develop a TMS system with estimated performance metrics such as weight, drag, and operational power. Results of this paper show the crossover point when a passive system begins to weigh more than an active system for a given heat rejection.

Thermal management system↗

NASA NTRSDate not supplied

NPSS Software Integration

Presentation to discuss a high-level overview of how NPSS engine models are integrated into the Aviary framework.

integration↗

DOE OSTI2022

The HUNTER Dynamic Human Reliability Analysis Tool: Coupling an External Plant Code

The Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER) is a framework to support dynamic human reliability analysis (HRA) with the aim to develop standalone software to perform the dynamic HRA calculations. Within the HRA, human actions in nuclear power plants (NPPs) are predicated by plant states, and human actions influence the plant. In other words, plant operations are necessarily recursive, and it becomes challenging to model complex human-plant interactions. Consequently, we have linked two software simulations that complement those shortcomings. RELAP5-3D—the Reactor Excursion and Leak Analysis Program (RELAP; Aumiller, Tomlinson, and Bauer 2001) is the foundational thermal-hydraulic software used to model nuclear systems. Using RELAP5-3D, we have simulated the plant operations proceeding according to procedures developed to address emergent situations in NPPs. Plant operations include various actions such as the operator checking plant parameters, as well as actions that are continuously performed over time until a specific parameter reaches certain criteria. That means that HUNTER and RELAP5-3D exchange information with each other and should be carried out simultaneously over time. To simulate plant operations, which represent the actual operator checks of plant parameters and corresponding manual control actions, changes in plant status are identified through simulation and performed according to the criteria and order of the procedure. Thus, the goal of coupling HUNTER with RELAP5-3D is to facilitate synchronous coupling, where human and plant models provide iterative feedback loops that drive the course of actions. The advantage of coupling with RELAP5-3D to serve as the external environment module in HUNTER is the ability to customize the plant model and streamline for particular model applications. In this paper, we will address the key features of the coupling and the coupling structure built to perform the feedback loops.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

"Reducing Detailed Vehicle Energy Dynamics to Physics-Like Models"

The energy demand of vehicles, particularly in unsteady drive cycles, is affected by complex dynamics internal to the engine and other powertrain components. Yet, in many applications, particularly macroscopic traffic flow modeling and optimization, structurally simple approximations to the complex vehicle dynamics are needed that nevertheless reproduce the correct effective energy behavior. This work presents a systematic model reduction pipeline that starts from complex vehicle models based on the Autonomie software and derives a hierarchy of simplified models that are fast to evaluate, easy to disseminate in open-source frameworks, and compatible with optimization frameworks. The pipeline, based on a virtual chassis dynamometer and subsequent approximation strategies, is reproducible and is applied to six different vehicle classes to produce concrete explicit energy models that represent an average vehicle in each class and leverage the accuracy and validation work of the Autonomie software.

Khoudari, Nour↗

DOE OSTI2020

Annular Flow Simulation Supported by Iterative In-Memory Mesh Adaptation

Various flow regimes exist in a boiling water reactor (BWR) as the steam quality increases in the uprising coolant flow, from bubbly flow, slug/churn flow, to annular flow. The annular flow is characterized by the presence of a fast-moving gas core and the surrounding liquid film flowing on the conduit wall. Additionally, entrained droplets can be observed in the gas core with ingested bubbles in the liquid film. The dynamics occurring on the wavy interface between the liquid film and gas core plays a crucial role in affecting the heat transfer rate and pressure drop within the BWR core. However, a fundamental understanding of annular flow is still lacking, partly due to the difficulty in obtaining detailed local data in annular flow experiments. In the current study, a novel simulation framework is developed for the annular flow by coupling a computational fluid dynamics flow solver with state-of-the-art meshing software. The gas-liquid interface is tracked with the level set method. Based on the computed flow solutions, the computational mesh is dynamically adapted in memory to meet the local mesh resolution requirement. This iterative simulation-adaptation framework can ensure the fine mesh resolution across the interface, which not only helps mitigate the mass conservation degradation known to level set methods but also improves the representation of dramatic interface topological changes such as wave breaking and droplet entrainment. The present investigation will shed light onto the complex interfacial processes involved in annular flow and generate much needed simulation data for annular flow modeling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2017

R2U2: Tool Overview

R2U2 (Realizable, Responsive, Unobtrusive Unit) is an extensible framework for runtime System HealthManagement (SHM) of cyber-physical systems. R2U2 can be run in hardware (e.g., FPGAs), or software; can monitorhardware, software, or a combination of the two; and can analyze a range of different types of system requirementsduring runtime. An R2U2 requirement is specified utilizing a hierarchical combination of building blocks: temporal formula runtime observers (in LTL or MTL), Bayesian networks, sensor filters, and Boolean testers. Importantly, the framework is extensible; it is designed to enable definitions of new building blocks in combination with the core structure. Originally deployed on Unmanned Aerial Systems (UAS), R2U2 is designed to run on a wide range of embedded platforms, from autonomous systems like rovers, satellites, and robots, to human-assistive ground systems and cockpits. R2U2 is named after the requirements it satisfies; while the exact requirements vary by platform and mission, the ability to formally reason about realizability, responsiveness, and unobtrusiveness is necessary for flight certifiability, safety-critical system assurance, and achievement of technology readiness levels for target systems. Realizability ensures that R2U2 is suficiently expressive to encapsulate meaningful runtime requirements while maintaining adaptability to run on different platforms, transition between different mission stages, and update quickly between missions. Responsiveness entails continuously monitoring the system under test, real-time reasoning, reporting intermediate status, and as-early-as-possible requirements evaluations. Unobtrusiveness ensures compliance with the crucial properties of the target architecture: functionality, certifiability, timing, tolerances, cost, or other constraints.

Rozier, Kristin Y.↗

DOE OSTI2022

A Framework for Error-Bounded Approximate Computing, with an Application to Dot Products

Approximate computing techniques, which trade off the computation accuracy of an algorithm for better performance and energy efficiency, have been successful in reducing computation and power costs in several domains. However, error sensitive applications in high-performance computing are unable to benefit from existing approximate computing strategies that are not developed with guaranteed error bounds. While approximate computing techniques can be developed for individual high-performance computing applications by domain specialists, this often requires additional theoretical analysis and potentially extensive software modification. Hence, the development of low-level error-bounded approximate computing strategies that can be introduced into any high-performance computing application without requiring additional analysis or significant software alterations is desirable. In this paper, we provide a contribution in this direction by proposing a general framework for designing error-bounded approximate computing strategies and apply it to the dot product kernel to develop \bf qdot---an error-bounded approximate dot product kernel. Following the introduction of qdot, here we perform a theoretical analysis that yields a deterministic bound on the relative approximation error introduced by qdot. Empirical tests are performed to illustrate the tightness of the derived error bound and to demonstrate the effectiveness of qdot on a synthetic dataset, as well as two scientific benchmarks---the conjugate gradient (CG) and power methods. In some instances, using qdot for the dot products in CG can result in many components being quantized to half precision without increasing the iteration count required for convergence to the same solution as CG using a double precision dot product.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Face Recognition Oak Ridge (FaRO): A Framework for Distributed and Scalable Biometrics Applications

The facial biometrics community has seen a recent abundance of high-accuracy facial analytic models become freely available. Although these models' capabilities in facial detection, landmark detection, attribute analysis, and recognition are ever-increasing, they aren't always straightforward to deploy in a real-world environment. In reality, the use of the field's ever growing collection of models is becoming exceedingly difficult as library dependencies update and deprecate. Researchers often encounter headaches when attempting to utilize multiple models requiring different or conflicting software packages. Face Recognition Oak Ridge (FaRO) is an open-source project designed to provide a highly modular, flexible framework for unifying facial analytic models through a compartmentalized plug-and-play paradigm built on top of the gRPC (Google Remote Procedure Call) protocol. FaRO's server-client architecture and flexible portability allows easy construction of modularized and heterogeneous face analysis pipelines, distributed over many machines with differing hardware and software resources. This paper outlines FaRO's architecture and current capabilities, along with some experiments in model testing and distributed scaling through FaRO.

Bolme, David↗

DOE OSTI2025

GenAI4UQ: A software for forward and inverse uncertainty quantification using conditional generative AI

We introduce GenAI4UQ, a software package for forward and inverse uncertainty quantification in model calibration, parameter estimation, and ensemble forecasting. GenAI4UQ leverages a generative AI-based conditional modeling framework to address limitations of traditional inverse modeling techniques, such as Markov Chain Monte Carlo (MCMC) methods. By replacing computationally intensive iterative processes with a direct, learned mapping, GenAI4UQ enables efficient calibration of input parameters and generation of predictions directly from observations. The software supports rapid ensemble forecasting with robust uncertainty quantification while maintaining computational and storage efficiency. Built-in auto-tuning of hyperparameters simplifies model training, ensuring accessibility for users with varying expertise. Its versatile conditional generative framework is applicable across diverse scientific domains. While GenAI4UQ offers significant advantages in flexibility and efficiency, users should interpret its uncertainty estimates with caution in data-sparse scenarios, as the model may overestimate uncertainty—an effect common to all surrogate-based approaches including MCMC with surrogate models. Despite this, GenAI4UQ transforms inverse modeling by providing a fast, reliable, and user-friendly solution. It empowers researchers and practitioners to quickly estimate parameter distributions and generate model predictions for new observations, facilitating efficient decision-making and advancing the state of uncertainty quantification in computational modeling.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1997

An Automated Method for Identifying Inconsistencies within Diagrammatic Software Requirements Specifications

The development of large-scale, composite software in a geographically distributed environment is an evolutionary process. Often, in such evolving systems, striving for consistency is complicated by many factors, because development participants have various locations, skills, responsibilities, roles, opinions, languages, terminology and different degrees of abstraction they employ. This naturally leads to many partial specifications or viewpoints. These multiple views on the system being developed usually overlap. From another aspect, these multiple views give rise to the potential for inconsistency. Existing CASE tools do not efficiently manage inconsistencies in distributed development environment for a large-scale project. Based on the ViewPoints framework the WHERE (Web-Based Hypertext Environment for requirements Evolution) toolkit aims to tackle inconsistency management issues within geographically distributed software development projects. Consequently, WHERE project helps make more robust software and support software assurance process. The long term goal of WHERE tools aims to the inconsistency analysis and management in requirements specifications. A framework based on Graph Grammar theory and TCMJAVA toolkit is proposed to detect inconsistencies among viewpoints. This systematic approach uses three basic operations (UNION, DIFFERENCE, INTERSECTION) to study the static behaviors of graphic and tabular notations. From these operations, subgraphs Query, Selection, Merge, Replacement operations can be derived. This approach uses graph PRODUCTIONS (rewriting rules) to study the dynamic transformations of graphs. We discuss the feasibility of implementation these operations. Also, We present the process of porting original TCM (Toolkit for Conceptual Modeling) project from C++ to Java programming language in this thesis. A scenario based on NASA International Space Station Specification is discussed to show the applicability of our approach. Finally, conclusion and future work about inconsistency management issues in WHERE project will be summarized.

Zhang, Zhong↗

NASA NTRSDate not supplied

VIPER: Volatiles Investigating Polar Exploration Rover

We will review the technical components of the NASA lunar rover mission, VIPER, with a focus on software components that rely on ROS 2 and Gazebo. We’ll start with an overview of the hardware and software components. Next, we’ll explore some of the custom Gazebo plugins for simulating the rover and the lunar surface. We’ll describe a fault injection framework that was built on ROS 2 parameters and how it is used to simulate hardware faults. Finally, we’ll see how ROS 2 is used as part of the rover ground software.

Jacob Michael Perron↗

NASA NTRSDate not supplied

Low SWaP Onboard Satellite Navigation, Guidance, and Control Technology

Onboard autonomy is a necessity for responsive space operations. Autonomous navigation, guidance, and control (NGC) enables space missions to reduce their dependence on high demand ground assets and costly ground personnel. It also allows for in-situ decision making and higher return on mission data. A flight software and hardware system providing this capability, called “autoNGC,” is currently being developed at NASA Goddard Space Flight Center for infusion into multiple future missions. The first build of autoNGC, providing autonomous navigation for lunar orbiting spacecraft, is targeted for completion by Fall 2024. It provides sensor fusion of multiple measurement types including pseudo-range from a weak signal Global Navigation Satellite Service (GNSS) receiver, 1-way and 2-way direct to Earth (DTE) range and Doppler, bearing and range from optical camera sensed images, and an accelerometer. AutoNGC is also being targeted for future missions that involve small body proximity operations, Sun Earth Libration point orbits, and distributed systems missions (DSMs) including those at outer planets. AutoNGC flight software is being built upon the plug-and-play architecture of the core Flight System (cFS) [Ref. 1]. Figure (Slide 7) shows the message-based software bus layout of various software applications (“apps”) consisting of the standard cFS apps and autoNGC interface apps and libraries. Accurate onboard navigation and timing is obtained through the Goddard Enhanced Onboard Navigation System (GEONS) software library [Ref. 2], which fuses different measurement types through an extended Kalman filter (EKF) framework. Optical measurements that are ingested in GEONS are provided by the cFS Goddard Image Analysis and Navigation Tool (cGIANT) app [Ref. 3]. This app processes optical images to extract the bearing angles of the centroid of the imaged body (near or far), the range to the imaged body, and/or of the features on the surface of a body to perform terrain relative navigation (TRN). Measurement of range to the body’s center of mass can also be derived from the detection of the limb. The first build of autoNGC for a lunar orbiting spacecraft is a minimal size, weight, and power (SWaP) hardware design allowing for inclusion into CubeSats and SmallSat-size class buses. Advancements in miniaturized space processors, such as the SpaceCube 3.0 Mini and the SpaceCube Mini-Z [Ref. 4] are utilized for low SWaP while maintaining a high level of performance. Figure (Slide 11) shows the composition of the first autoNGC build. The current enclosure design has dimensions 12 cm x 17 cm x 13.5 cm. The box mass is expected to be less than 2 kg, and the nominal power is 21 W. The hardware interfaces are designed for flexibility with a variety of sensor inputs. The achievable navigation performance depends on the sensors utilized, including the onboard clock for 1-way pseudo-range measurements. Analysis using a configuration that consists of weak signal GPS, TRN, and 1-way DTE has shown position and velocity accuracies of 10 meters and 2 cm/s (3-σ ) RSS, respectively, with onboard time knowledge estimated to better than 13 ns (3-σ ), for a spacecraft in a representative 12-hour eccentric lunar orbit. Other measurement types such as x-rays from known pulsars (called XNAV) and cross-links can also be processed in GEONS. With the plug-and-play architecture of autoNGC, cFS apps can easily be added and replaced, even after launch. Goddard is actively seeking partners to collaborate in the development of additional capabilities for autoNGC, including industry, academia, and others across the US Government. Plans are being formulated to make the autoNGC software platform available for use by any US government organization to leverage the non-recurring engineering associated with the development of onboard autonomous NGC 3 capabilities. As advancements in space qualified sensors, microprocessors, and algorithms are made, the autoNGC platform provides a ready starting point for inclusion of these technologies.

C. J. Gramling↗