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NASA NTRS1999

1997 NASA High-Speed Research Program Aerodynamic Performance Workshop: Configuration Aerodynamics - Volume 1

The High-Speed Research Program and NASA Langley Research Center sponsored the NASA High-Speed Research Program Aerodynamic Performance Workshop on February 25-28, 1997. The workshop was designed to bring together NASA and industry High-Speed Civil Transport (HSCT) Aerodynamic Performance technology development participants in areas of Configuration Aerodynamics (transonic and supersonic cruise drag prediction and minimization), High-Lift, Flight Controls, Supersonic Laminar Flow Control, and Sonic Boom Prediction. The workshop objectives were to (1) report the progress and status of HSCT aerodynamic performance technology development; (2) disseminate this technology within the appropriate technical communities; and (3) promote synergy among the scientist and engineers working HSCT aerodynamics. In particular, single- and multi-point optimized HSCT configurations, HSCT high-lift system performance predictions, and HSCT Motion Simulator results were presented along with executive summaries for all the Aerodynamic Performance technology areas.

Baize, Daniel G.↗

NASA NTRS1999

1997 NASA High-Speed Research Program Aerodynamic Performance Workshop: High Lift - Volume 2

The High-Speed Research Program and NASA Langley Research Center sponsored the NASA High-Speed Research Program Aerodynamic Performance Workshop on February 25-28, 1997. The workshop was designed to bring together NASA and industry High-Speed Civil Transport (HSCT) Aerodynamic Performance technology development participants in areas of Configuration Aerodynamics (transonic and supersonic cruise drag, prediction and minimization), High-Lift, Flight Controls, Supersonic Laminar Flow Control, and Sonic Boom Prediction. The workshop objectives were to (1) report the progress and status of HSCT aerodynamic performance technology development; (2) disseminate this technology within the appropriate technical communities; and (3) promote synergy among the scientist and engineers working HSCT aerodynamics. In particular, single- and multi-point optimized HSCT configurations, HSCT high-lift system performance predictions, and HSCT Motion Simulator results were presented along with executives summaries for all the Aerodynamic Performance technology areas.

Baize, Daniel G.↗

NASA NTRS1999

1997 NASA High-Speed Research Program Aerodynamic Performance Workshop: Configuration Aerodynamics - Volume 1

The High-Speed Research Program and NASA Langley Research Center sponsored the NASA High-Speed Research Program Aerodynamic Performance Workshop on February 25-28, 1997. The workshop was designed to bring together NASA and industry High-Speed Civil Transport (HSCT) Aerodynamic Performance technology development participants in area of Configuration Aerodynamics (transonic and supersonic cruise drag prediction and minimization), High-Lift, Flight Controls, Supersonic Laminar Flow Control, and Sonic Boom Prediction. The workshop objectives were to (1) report the progress and status of HSCT aerodyamic performance technology development; (2) disseminate this technology within the appropriate technical communities; and (3) promote synergy among the scientist and engineers working HSCT aerodynamics. In particular, single- and multi-point optimized HSCT configurations, HSCT high-lift system performance predictions, and HSCT Motion Simulator results were presented along with executive summaries for all the Aerodynamic Performance technology areas.

Baize, Daniel G.↗

NASA NTRS1999

1997 NASA High-Speed Research Program Aerodynamic Performance Workshop: Configuration Aerodynamics - Volume 1

The High-Speed Research Program and NASA Langley Research Center sponsored the NASA High-Speed Research Program Aerodynamic Performance Workshop on February 25-28, 1997. The workshop was designed to bring together NASA and industry High-Speed Civil Transport (HSCT) Aerodynamic Performance technology development participants in area of Configuration Aerodynamics (transonic and supersonic cruise drag prediction and minimization), High-Lift, Flight Controls, Supersonic Laminar Flow Control, and Sonic Boom Prediction. The workshop objectives were to (1) report the progress and status of HSCT aerodynamic performance technology development; (2) disseminate this technology within the appropriate technical communities; and (3) promote synergy among the scientist and engineers working HSCT aerodynamics. In particular, single- and multi-point optimized HSCT configurations, HSCT high-lift system performance predictions, and HSCT Motion Simulator results were presented along with executive summaries for all the Aerodynamic Performance technology areas.

Baize, Daniel G.↗

NASA NTRS2020

Building a standardized Observing System Simulation Experiment (OSSE) framework for Mars

We advocate that the Decadal Survey recommends the NASA Science Mission Directorate to develop a rigorous Observing System Simulation Experiment (OSSE) framework for Mars, to optimize future atmospheric observations. Atmospheric conditions on Mars are a potential hazard source for landing missions. Errors in the estimates of atmospheric density profiles, inadequate knowledge of wind vertical structure and dust concentration as a function of height are likely causes of uncertainty at the landing site on the order of kilometers. An operational real-time weather forecasting capability for Mars would reduce such uncertainties, carrying enormous benefits to future robotic missions, and would be an invaluable prerequisite for human missions.A real-time forecasting capability relies upon three fundamental components: a critical mass of observing systems, a data assimilation system (DAS), and a global forecast model. The DAS allows the model to ingest the data effectively, optimizing the observational information content,and transforming them into a gridded representation of the atmosphere at a given time, called an ‘analysis’. The analysis is the best estimate of the atmospheric state for that time, and also represents a set of ‘initial conditions’ from which a global model can be initialized, to predict a future state of the atmosphere. The connection between analysis and forecast represents the foundation of modern weather forecasting. However, from the point of view of a forecast system,not all observations are equally impactful, partially because of the problem of “observational error correlation”, one important research topic in data assimilation development. For the Earth, partly due to the spontaneous and deregulated development of observations and forecast capabilities worldwide for more than half a century,the use of observations in contemporary operational forecast systems is suboptimal, with many potentially useful data being underutilized. On the contrary, Mars atmospheric scientists are in the unique situation of designing the next-generation observing systems by learning from the experience gathered on the Earth, so as to assure that the future instruments are specifically optimized to give the maximum benefit to a future weather forecast capability.An immensely powerful tool that has been firmly established by atmospheric scientists on the Earth is represented by a properly designed OSSE framework. A realistic OSSE framework cannot only quantify the benefit of future data types, be them surface based or space borne, but can also help design and optimize an entire observational network. Furthermore, OSSEs can provide deep insights into an atmosphere’s behavior, by addressing conceptual problems of its intrinsic predictability and delineating the regions or features of the atmosphere which are more sensitive to additional data and would benefit from a denser sampling. The difficulties posed by OSSEs are fundamentally different for Earth and Mars. For Earth, the enormous data volume imposes a tremendous constraint on any innovation in the observing systems: it is very hard for a single sensor to impact the skill. For Mars, the problem is the opposite: almost any additional instrument will exert some impact. However, OSSEs can help to evaluate the cost/benefit for every sensor and suggest optimal data configuration and density.The purpose of this white paper is to provide an introduction to a rigorously designed OSSE framework, explain the underlying problems and challenges, and engage the Mars community to collaborate with Earth Atmospheric scientists in order to develop a joint-OSSE framework for Mars with the largest consensual basis possible. An OSSE infrastructure would increase the understanding of the Martian atmosphere, would help NASA to optimize instrument specifications and orbit choice, providing the maximium benefit for a given expenditure of resources, and could even help establishing a roadmap for a future real-time weather forecasting capability.

Oreste Reale↗

DOE OSTI2025

SPECTER: an instrument concept for CMB spectral distortion measurements with enhanced sensitivity

Deviations of the cosmic microwave background (CMB) energy spectrum from a perfect blackbody uniquely probe a wide range of physics, ranging from fundamental physics in the primordial Universe (μ-distortion) to late-time baryonic feedback processes (y-distortion). While the y-distortion can be detected with a moderate increase in sensitivity over that of COBE/FIRAS, the ΛCDM-predicted μ-distortion is roughly two orders of magnitude smaller and requires substantial improvements, with foregrounds presenting a serious obstacle. Within the standard model, the dominant contribution to μ arises from energy injected via Silk damping, yielding sensitivity to the primordial power spectrum at wavenumbers k ≈ 1-10 4 Mpc -1 . Here, we present a new instrument concept, SPECTER, with the goal of robustly detecting μ. The instrument technology is similar to that of LiteBIRD, but with an absolute temperature calibration system. Using a Fisher approach, we optimize the instrument's configuration to target μ while marginalizing over foreground contaminants. Unlike Fourier-transform-spectrometer-based designs, the specific bands and their individual sensitivities can be independently set in this instrument, allowing significant flexibility. We forecast SPECTER to observe the ΛCDM-predicted μ-distortion at ≈ 5σ (10σ) assuming an observation time of 1 (4) year(s) (corresponding to mission duration of 2 (8) years), after foreground marginalization. Our optimized configuration includes 16 bands spanning 1–2000 GHz with ∼degree-scale angular resolution at ∼ 150 GHz and 1100 total detectors. SPECTER will additionally measure the y-distortion at sub-percent precision and its relativistic correction at percent-level precision, yielding tight constraints on the total thermal energy and mean temperature of ionized gas.

CMBR experiments↗

NASA NTRS1982

Measurement of interstage fluid-annulus dynamical properties

The work described in this paper is part of an Electric Power Research Institute sponsored effort to improve rotor vibrational performance on power plant feed water pumps. A major objective of this effort is to reduce vibration levels by devising inter-stage sealing configurations with optimized damping capacity, realizing that the typical multi-stage centrifugal pump has several ore inter-stage fluid annuli than it has journal bearings. Also, the fluid annuli are distributed between the journal bearings where vibration levels are highest and can therefore be 'exercised' more as dampers than can the bearings. Described in this paper is a test apparatus which has been built to experimentally determine fluid-annulus dynamical coefficients for various configurations of inter-stage sealing geometry.

Adams, M. L.↗

NASA NTRS2007

Development of a Tunable Electromechanical Acoustic Liner for Engine Nacelles

This report describes the development of a tunable electromechanical Helmholtz resonator (EMHR) for engine nacelles using smart materials technology. This effort addresses both near-term and long-term goals for tunable electromechanical acoustic liner technology for the Quiet Aircraft Technology (QAT) Program. Analytical models, i.e. lumped element model (LEM) and transfer matrix (TM) representation of the EMHR, have been developed to predict the acoustic behavior of the EMHR. The models have been implemented in a MATLAB program and used to compare with measurement results. Moreover, the prediction performance of models is further improved with the aid of parameter extraction of the piezoelectric backplate. The EMHR has been experimentally investigated using standard two-microphone method (TMM). The measurement results validated both the LEM and TM models of the EMHR. Good agreement between predicted and measured impedance is obtained. Short- and open circuit loads define the limits of the tuning range using resistive and capacitive loads. There is approximately a 9% tuning limit under these conditions for the non-optimized resonator configuration studied. Inductive shunt loads result in a 3 degree-of-freedom DOF) system and an enhanced tuning range of over 20% that is not restricted by the short- and open-circuit limits. Damping coefficient ' measurements for piezoelectric backplates in a vacuum chamber are also performed and indicate that the damping is dominated by the structural damping losses, such as compliant boundaries, and other intrinsic loss mechanisms. Based on models of the EMHR, a Pareto optimization design of the EMHR has been performed for the EMHR with non-inductive loads. The EMHR with non-inductive loads is a 2DOF system with two resonant fiequencies. The tuning ranges of the two resonant frequencies of the EMHR with non-inductive loads cannot be optimized simultaneously; a trade-off (i.e., a Pareto solution) must be reached. The Pareto solution provides the information for a designer that shows how design trade-offs can be used to satisfy specific design requirements. The optimization design of the EMHR with inductive loads aims at optimal tuning of these three resonant fiequencies. The results indicate that it is possible to keep the acoustic reactance of the resonator close to a constant over a given frequency range. An effort to mimic the second layer of the NASA 2DOF liner using a piezoelectric composite diaphragm has been made. The optimal acoustic reactance of the second layer of the NASA 2DOF liner is achieved using a thin PVDF composite diaphragm, but matching the acoustic resistance requires further investigation. Acoustic energy harvesting is achieved by connecting the EMHR to an energy reclamation circuit that converts the ac voltage signal across the piezoceramic to a conditioned dc signal. Energy harvesting experiment yields 16 m W continuous power for an incident SPL of 153 dB. Such a level is sufficient to power a variety of low power electronic devices. Finally, technology transfer has been achieved by converting the original NASA ZKTL FORTRAN code to a MATLAB code while incorporating the models of the EMHR. Initial studies indicate that the EMHR is a promising technology that may enable lowpower, light weight, tunable engine nacelle liners. This technology, however, is very immature, and additional developments are required. Recommendations for future work include testing of sample EMHR liner designs in NASA Langley s normal incidence dual-waveguide and the grazing-incidence flow facility to evaluating both the impedance characteristics as well as the energy reclamation abilities. Additional design work is required for more complex tuning circuits with greater performance. Poor electromechanical coupling limited the electromechanical tuning capabilities of the proof of concept EMHR. Different materials than those studies and perhaps novel composite material systems may dramatically improvehe electromechanical coupling. Such improvements are essential to improved mimicking of existing double layer liners.

Liu, Fei↗

DOE OSTI2025

Assessing the Impact of Large Removable Beryllium Reflector Experiments on HFIR Performance and Safety Metrics

This study investigated the effect of various removable beryllium (RB) experiment configurations on High Flux Isotope Reactor (HFIR) metrics to address increasing interest in these facilities for materials and fuels irradiation research. The RB reflector contains eight large and four small irradiation experiment facilities that offer excellent neutron flux conditions to perform fission and fusion reactor materials and fuels irradiation research. This work aims to outline acceptable RB configurations based on safety, performance, and programmatic metrics. This study assessed experiment effects on reactivity, cycle length, fission rate density distributions, and neutron flux distributions using the Shift, HFIRCON, and SCALE ORIGEN codes. Initial evaluations focused on generic experiment materials including aluminum plugs, stainless steel plugs, molybdenum plugs, and aluminum plugs with gadolinium shields. Subsequent analyses of MiniFuel experiments were performed to evaluate a heterogenous experiment, consisting of a more complex geometry and bearing several materials, and to test the correlations developed with the generic materials on a real experiment. Furthermore, the effects of neutron poison concentrations in the standard beryllium plugs were evaluated. When assuming a reference RB configuration with eight large fresh beryllium plugs, perturbed configurations with three aluminum plugs, one stainless steel plug, one molybdenum plug, one gadolinium-shielded aluminum plug, and one MiniFuel experiment resulted in a cycle length reduction of less than 1.3 days, the current threshold before requiring additional approvals. Configurations with five aluminum plugs, one stainless steel plug, one molybdenum plug, one gadolinium-shielded aluminum plug, and two MiniFuel experiments meet the 1.3 day limit if irradiated beryllium plugs are considered. Fuel element fission rate density distributions remained within safety limits, with maximum local increases under 9%. Neutron flux calculations revealed large thermal flux depressions inside and around the perturbed RB facilities, while epithermal and fast neutron fluxes increased because of reduced neutron moderation by the perturbed materials. These findings provide valuable guidance for optimizing RB configurations to balance safety and performance at HFIR.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2023

Modeling and Simulation of the Angel Upper Limb Offload Device: Branching Into New Methods

BACKGROUND: The Active Response Gravity Offload System (ARGOS) provides an analog environment for extravehicular activity (EVA) testing and training. Discomfort has been observed during longer suited test sessions. While the subject’s core is offloaded during surface EVA evaluations, his/her arms experience full Earth gravity and can become overly fatigued, especially during suited tests which involve reaching and prolonged arm extensions. A device (ARGOS Negation of Gravitational Effects on the Limbs: ANGEL) to offload the weight of the arms and suit sleeves is being developed by JSC’s Flight Systems Branch of the Software, Robotics, and Simulation Division. Previously we have shared preliminary modeling of that device and kinematics based on motion capture data. Here we present an alternative approach to determine device kinematics by calculating ANGEL component angles with an OpenSim plugin. We compare calculated angles to inverse kinematics (IK) derived ones with the goal of validating the model. This new method can be further informative for device design and analytically testing different configurations to achieve desired reduced gravity conditions (e.g., lunar gravity (Lg) or Martian gravity (Mg)). We have compared calculated angles with IK-derived angles in tests with a shirt-sleeve subject positioned in a test stand with a Mark-III Hard Upper Torso (HUT) and Portable Life Support System (PLSS) mockup and arm weights to emulate the weight of the suit sleeve as well as a suited subject in ARGOS with a Mark-III suit. A variety of upper body tasks were completed in the former and full-body tasks in the latter. METHODS AND RESULTS: To model the offload device, we augment the OpenSim human model topology with the offload mechanism components and joints, using CAD models to represent the mechanism graphically. The joint angles of the device are calculated in the OpenSim plugin by modeling how the components configure themselves under the offloading spring tension given a particular IK-derived arm position. There are four ANGEL components with a total of 5 degrees of freedom (DOFs), each component has a single DOF except for the cuff which is modeled as 2 DOFs. The sickle/yaw bracket and cuff rotation angles are determined statically based on the assumptions that the sickle will track the attachment point of the cuff and that the cuff will rotate such that the attachment point is at its highest point. The cuff tilt, linker and V-bracket angles are then determined by optimizing their positions to approach a mechanical equilibrium. The calculated linker angle is compared to three different methods of determining the linker line-of-force kinematically (from V-bracket to center-cuff, cuff highest point or marker-derived position). Given the joint angles of the device, the spring force and resulting force on the arm is computed by the plugin and applied as an external load in inverse dynamics (ID) to enable study of overall shoulder joint torques as well as offload achieved. We verify the calculated joint angles by using the inverse kinematic data. The average difference in angles is the smallest for the V-bracket and linker, around 1 to 5 degrees for most trials. The resulting offload and shoulder torque are comparable between calculated and IK-derived angles. In summary, we have developed a method to calculate the joint angles of an exoskeleton-like upper limb offloading device currently in development. We have also developed a custom plugin which will be a valuable tool to optimize device configurations for a desired gravitational environment, probe the offload achieved for motions recorded outside of our test suite, and inform future design improvements.

L B Nilsson↗

NASA NTRS2023

Modeling and Simulation of The Angel Upper Limb Offload Device: Branching into New Methods

L B Nilsson↗

DOE OSTI2021

A Laboratory Assessment and Optimization of Nanoparticle-Stabilized CO2 Foams for Hydraulic Fracturing Applications

In this research, we have conducted a comprehensive assessment and optimization of aqueous CO2 foams for fracturing applications. The performance of CO2 foams is evaluated using three major matrices: foam stability, foam apparent viscosity, and leakoff. The response of these performance matrices to different internal factors and external conditions is evaluated. These factors and conditions include foam quality, nanoparticle concentration, salinity, shear rate, surfactant type and concentration, polymer concentration, and temperature. Before foam generation, the colloidal stability of the nanosilica dispersion is evaluated at different types of electrolytes and under high temperatures. With a good salinity resistance and thermal stability, the nanosilica is then used for the entire set of foam generation experiments. The foam configuration with optimized parameters is used for the leakoff test, which serves as a supplementary section to further demonstrate the advantages of the proposed foam system. Then the final commercialization section provides a general view of what should be considered to commercialize the research results. In general, it is found that the aqueous CO2 foam system has demonstrated a good potential to be used as a fracturing fluid. The design of the foam system needs to consider formations properties and formation fluid properties etc. to realize the optimal performance of the system on a laboratory scale.

02 PETROLEUM↗

DOE OSTI2025

Secondary electron emission for reticulated carbon foam surfaces using direct measurements and spectroscopic analysis

This study investigates secondary electron emission (SEE) characteristics of reticulated foams using direct measurements and analytical modeling. Total SEE was quantified, revealing suppression of up to 44% in carbon foam structures compared to planar graphite surfaces. An optimal geometric configuration was identified and supported by analytical models. SEE angular dependence experiments showed diverse behaviors: fiber-like behavior and directional dependence for pore and ligaments on the mm scale, with fuzz-like characteristics when the foam features are between 10–100 µm. Electron energy analyzer measurements showed that carbon foams preferentially suppress inelastic backscattered electrons (BSEs) more so than true secondary electrons (SEs). The analysis indicated a larger fraction of low-energy SE generation in foams compared to flat surfaces due to increased emission from curved fiber ligaments and tertiary SEs from high-energy BSEs. These findings have implications for design and optimization of materials with tailored electron emission properties for applications like plasma-facing components, spacecraft materials, and accelerator surfaces.

Auger↗

DOE OSTI2022

NSTX-U theory, modeling and analysis results

Here, the mission of the low aspect ratio spherical tokamak NSTX-U is to advance the physics basis and technical solutions required for optimizing the configuration of next-step steady-state tokamak fusion devices. NSTX-U will ultimately operate at up to 2 MA of plasma current and 1 T toroidal field on axis for 5 s, and has available up to 15 MW of neutral beam injection power at different tangency radii and 6 MW of high harmonic fast wave heating. With these capabilities NSTX-U will develop the physics understanding and control tools to ramp-up and sustain high performance fully non-inductive plasmas with large bootstrap fraction and enhanced confinement enabled via the low aspect ratio, high beta configuration. With its unique capabilities, NSTX-U research also supports ITER and other critical fusion development needs. Super-Alfvénic ions in beam-heated NSTX-U plasmas access energetic particle (EP) parameter space that is relevant for both α-heated conventional and low aspect ratio burning plasmas. NSTX-U can also generate very large target heat fluxes to test conventional and innovative plasma exhaust and plasma facing component solutions. This paper summarizes recent analysis, theory and modelling progress to advance the tokamak physics basis in the areas of macrostability and 3D fields, EP stability and fast ion transport, thermal transport and pedestal structure, boundary and plasma material interaction, RF heating, scenario optimization and real-time control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Tactical Analysis for Calculating Contextual Risk at Boundaries: Summary of Laboratory Directed Research & Development Effort

The Tactical Analysis for Calculating Contextual Risk at Boundaries (TACCRAB) tool is an innovative digital twin (DT) platform and automated risk algorithm designed to transform operational decision-making in structured screening environments, with an initial focus on Southern Border Land Ports of Entry (POEs). The invention provides integration points for advanced artificial intelligence, predictive modeling, and real-time data analysis to produce a comprehensive risk management tool that enables proactive, data-informed security strategies. The core inventive features of TACCRAB center on its unique risk algorithm, which dynamically calculates contextual risk by synthesizing historical data, near real-time streaming data from the checkpoints themselves, and AI-generated predictions. Unlike traditional risk assessment methods, TACCRAB utilizes a DT to provide comprehensive operational insights, allowing stakeholders to visualize, simulate, and optimize checkpoint configurations with unprecedented speed and contextual awareness. TACCRAB's key innovation lies in its ability to combine multiple complex inputs - including technology detection probabilities, resource availability, screening pathway characteristics, and threat actor behavioral patterns - into a unified risk calculation and update these inputs based on changing operational and environmental conditions. By leveraging a DT that continuously updates and learns from linked data, TACCRAB can suggest adaptive mitigation strategies that minimize risk while maintaining operational efficiency. Particularly novel is the platform's approach to decision support, which goes beyond static risk assessment. The DT provides dynamic metrics such as wait times, resource allocation effectiveness, and potential emerging threat scenarios, enabling users to view sophisticated, relevant what-if simulations and optimize checkpoint operations in near real-time. The system's architecture allows for generalized application across different screening environments, such as secure facilities, ports of entry, and soft targets, making it a versatile tool for security and operational management. The invention distinguishes itself through its comprehensive integration of predictive modeling, AI-driven pattern discovery, and user-friendly interface design. By combining these elements, TACCRAB transforms complex risk data into actionable insights, supporting decision-makers at various organizational levels - from booth agents making split-second screening decisions to checkpoint managers optimizing the day's resource allocation to strategic planners managing long-term investments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2024

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗

NASA NTRS2021

Evaluation of Sensor Uncertainty Mitigation Methods for Detect-and-Avoid Systems

The impact of sensor noise on the performance of Detect-And-Avoid (DAA) systems can be reduced by implementing various mitigation schemes. This paper evaluates two such methods. One of them is the Sensor Uncertainty Mitigation (SUM) method, implemented in the Detect and Avoid Alerting Logic for Unmanned Systems (DAIDALUS) algorithm, a reference implementation in the DAA minimum operational performance standards. The second method is the Virtual Intruder State Aggregation (VISA), which averages multiple subsequent intruder states extrapolated to the current (most recent) time into a single ``aggregated`` intruder state. The VISA method can be used either individually as a sensor noise mitigation method in its own right, or in combination with DAIDALUS SUM. The performance of these methods is evaluated using three safety and operational suitability metrics and compared with a baseline configuration using static safety buffers. A large number of encounters representative of low-speed unmanned aircraft against non-cooperative manned aircraft, not equipped with a broadcasting transponder or ADS-B out system, are simulated and evaluated. An air-to-air radar model produces representative sensor noise for the DAA system. Results show that increasing the DAIDALUS SUM parameters for horizontal and vertical uncertainty improves the safety metric at the cost of increasing the number of actionable alerts leading to increased workload. A range of SUM parameters is recommended as suitable values for the type of operations considered for this work. VISA was found to be almost as effective as other noise mitigation methods even when it was used alone. Combining VISA with DAIDALUS SUM achieved the best performance among all investigated methods used with DAIDALUS. General trends and optimal SUM configurations were found to be nearly the same for two large and very different encounter data sets.

Detect-and-Avoid Systems↗

DOE OSTI2024

Two-Step Hyperparameter Optimization Method: Accelerating Hyperparameter Search by Using a Fraction of a Training Dataset

Abstract Hyperparameter optimization (HPO) is an important step in machine learning (ML) model development, but common practices are archaic—primarily relying on manual or grid searches. This is partly because adopting advanced HPO algorithms introduces added complexity to the workflow, leading to longer computation times. This poses a notable challenge to ML applications, as suboptimal hyperparameter selections curtail the potential of ML model performance, ultimately obstructing the full exploitation of ML techniques. In this article, we present a two-step HPO method as a strategic solution to curbing computational demands and wait times, gleaned from practical experiences in applied ML parameterization work. The initial phase involves a preliminary evaluation of hyperparameters on a small subset of the training dataset, followed by a reevaluation of the top-performing candidate models postretraining with the entire training dataset. This two-step HPO method is universally applicable across HPO search algorithms, and we argue it has attractive efficiency gains. As a case study, we present our recent application of the two-step HPO method to the development of neural network emulators for aerosol activation. Although our primary use case is a data-rich limit with many millions of samples, we also find that using up to 0.0025% of the data—a few thousand samples—in the initial step is sufficient to find optimal hyperparameter configurations from much more extensive sampling, achieving up to 135× speedup. The benefits of this method materialize through an assessment of hyperparameters and model performance, revealing the minimal model complexity required to achieve the best performance. The assortment of top-performing models harvested from the HPO process allows us to choose a high-performing model with a low inference cost for efficient use in global climate models (GCMs).

97 MATHEMATICS AND COMPUTING↗