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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Anticipating Technical Expertise and Capability Evolution in Research Communities Using Dynamic Graph Transformers

The ability to anticipate global technical expertise and capability evolution trends is essential for national and global security, especially in safety-critical domains such as nuclear nonproliferation (NN) and rapidly emerging fields like artificial intelligence (AI). Here, in this work, we extend traditional statistical relational learning approaches (e.g., link prediction in collaboration networks) and formulate a problem of anticipating technical expertise and capability evolution using dynamic heterogeneous graph representations. We develop novel capabilities to forecast collaboration patterns, authorship behavior, and technical capability evolution at different granularities (e.g., scientist and institution levels) in two distinct research fields. We implement a dynamic graph transformer (DGT) neural architecture, which pushes the state-of-the-art graph neural network models by: 1) forecasting heterogeneous (rather than homogeneous) nodes and edges; and 2) relying on both discrete- and continuous-time inputs. We demonstrate that our DGT models predict collaboration, partnership, and expertise patterns with 0.26, 0.73, and 0.53 mean reciprocal rank values for AI and 0.48, 0.93, and 0.22 for NN domains. DGT model performance exceeds the best-performing static graph baseline models by 30%–80% across AI and NN domains. Our findings demonstrate that DGT models boost inductive task performance when previously unseen nodes appear in the test data for the domains with emerging collaboration patterns (e.g., AI). Specifically, models accurately predict which established scientists will collaborate with early career scientists and vice versa in the AI domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Cold-Season Precipitation Sensitivity to Microphysical Parameterizations: Hydrologic Evaluations Leveraging Snow Lidar Datasets

Abstract Cloud microphysical processes are an important facet of atmospheric modeling, as they can control the initiation and rates of snowfall. Thus, parameterizations of these processes have important implications for modeling seasonal snow accumulation. We conduct experiments with the Weather Research and Forecasting (WRF V4.3.3) Model using three different microphysics parameterizations, including a sophisticated new scheme (ISHMAEL). Simulations are conducted for two cold seasons (2018 and 2019) centered on the Colorado Rockies’ ∼750-km 2 East River watershed. Precipitation efficiencies are quantified using a drying-ratio mass budget approach and point evaluations are performed against three NRCS SNOTEL stations. Precipitation and meteorological outputs from each are used to force a land surface model (Noah-MP) so that peak snow accumulation can be compared against airborne snow lidar products. We find that microphysical parameterization choice alone has a modest impact on total precipitation on the order of ±3% watershed-wide, and as high as 15% for certain regions, similar to other studies comparing the same parameterizations. Precipitation biases evaluated against SNOTEL are 15% ± 13%. WRF Noah-MP configurations produced snow water equivalents with good correlations with airborne lidar products at a 1-km spatial resolution: Pearson’s r values of 0.9, RMSEs between 8 and 17 cm, and percent biases of 3%–15%. Noah-MP with precipitation from the PRISM geostatistical precipitation product leads to a peak SWE underestimation of 32% in both years examined, and a weaker spatial correlation than the WRF configurations. We fall short of identifying a clearly superior microphysical parameterization but conclude that snow lidar is a valuable nontraditional indicator of model performance.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Natural Environmental Service Support to NASA Vehicle, Technology, and Sensor Development Programs

The research performed under this contract involved definition of the natural environmental parameters affecting the design, development, and operation of space and launch vehicles. The Universities Space Research Association (USRA) provided the manpower and resources to accomplish the following tasks: defining environmental parameters critical for design, development, and operation of launch vehicles; defining environmental forecasts required to assure optimal utilization of launch vehicles; and defining orbital environments of operation and developing models on environmental parameters affecting launch vehicle operations.

Source record↗
NASA NTRS2011

The GOES-R Series Geostationary Lightning Mapper (GLM)

The Geostationary Operational Environmental Satellite (GOES-R) is the next series to follow the existing GOES system currently operating over the Western Hemisphere. Superior spacecraft and instrument technology will support expanded detection of environmental phenomena, resulting in more timely and accurate forecasts and warnings. Advancements over current GOES capabilities include a new capability for total lightning detection (cloud and cloud-to-ground flashes) from the Geostationary Lightning Mapper (GLM), which will have just completed Critical Design Review and move forward into the construction phase of instrument development. The GLM will operate continuously day and night with near-uniform spatial resolution of 8 km with a product refresh rate of less than 20 sec over the Americas and adjacent oceanic regions. This will aid in forecasting severe storms and tornado activity, and convective weather impacts on aviation safety and efficiency. In parallel with the instrument development (an engineering development unit and 4 flight models), a GOES-R Risk Reduction Team and Algorithm Working Group Lightning Applications Team have begun to develop the Level 2 algorithms, cal/val performance monitoring tools, and new applications. Proxy total lightning data from the NASA Lightning Imaging Sensor (LIS) on the Tropical Rainfall Measuring Mission (TRMM) satellite and regional ground-based lightning networks are being used to develop the pre-launch algorithms, test data sets, and applications, as well as improve our knowledge of thunderstorm initiation and evolution. In this presentation we review the planned implementation of the instrument and suite of operational algorithms

Goodman, Steven J.↗
NASA NTRSDate not supplied

Improving Drought Monitoring for the Middle East and North Africa Region via Data Assimilation Using the NASA Land Information System (LIS)

Food and water security become an increasingly pressing concern for countries within the Middle East and North Africa (MENA) region under climate change. Droughts are among the most important issues facing this region in both economic and social terms, which have become much more severe in recent decades. An effective drought monitoring and early warning system is, therefore, critical to support drought impact assessment and risk management. This presentation describes the effort to improve the simulation of hydrological conditions for such semi-arid environment by Noah Multi-parameterization Land Surface Model within the NASA Land Information System (LIS) via assimilating remotely sensed leaf area index and soil moisture in the presence of irrigation. Multi-source satellite evapotranspiration products are used to evaluate the model performance under the impact of the choice of met-forcings, the presence of irrigation and data assimilation. The improved model configuration is aimed to deliver a better soil moisture estimation for the composite drought indicator (CDI) for drought monitoring and to provide a better initial condition in support for hydrological drought forecasting.

Wanshu Nie↗
NASA NTRSDate not supplied

Towards Real-time Global Assessment of Post-fire Debris Flow Hazard

As the risk of wildfires increases worldwide, burned steeplands are vulnerable to the secondary hazard of widespread sediment mobilization through debris flows. Following an initial burn, sediment and soil previously restrained by vegetation are no longer consolidated, allowing for easy mobilization into channels and along steep hillslopes through runoff. Sufficiently powerful rainfall incorporates entrained material into turbulent flows and serves as the primary trigger for debris flow initiation. There is thus an ongoing need to establish the relationship between rainfall and debris flow initiation based on a variety of spatiotemporal preconditions. Previous work establishes regional and local thresholds to constrain the effect of rainfall in recently burned areas, but no empirical or numerical solution has worldwide application. Building from regionally-based efforts in the U.S., this work considers how remote sensing data can be applied to better approximate the post-fire debris flow hazards worldwide using freely available global datasets and software. Our work assesses the utility of remote sensing resources for analyzing burn characteristics, topography, rainfall intensity/duration, and, thus, debris flow initiation. Early results show that global observations are sufficient to delineate background rainfall rates from storms likely to cause debris flows across a variety of burn severity and topographic conditions. However, the dearth of publicly-available post-fire debris flow inventories globally limit the ability to test how the model framework performs within different climatologic and morphologic areas. This work will present preliminary analysis over the Western United States and demonstrate the feasibility of a global, near-real time model to provide situational awareness of potential hazards within recently burned areas worldwide. Future work will also consider how global or regional precipitation forecasts may increase the lead time for improved early warning of these hazards.

Elijah Orland↗
DOE OSTI2021

Improved Prediction of Cold-Air Pools in the Weather Research and Forecasting Model Using a Truly Horizontal Diffusion Scheme for Potential Temperature

The terrain-following vertical coordinate system used by many atmospheric models, including the Weather Research and Forecasting (WRF) Model, is prone to errors in regions of complex terrain. These errors stem, in part, from the calculation of horizontal gradients within the diffusion term of the momentum or scalar evolution equations. In WRF, such gradients can be calculated along coordinate surfaces, or using metric terms that help account for grid skewness. However, neither of these options ensures a truly horizontal gradient calculation, especially if a grid cell is skewed enough that the heights of the neighboring grid points used in the calculation fall outside the vertical range of the cell. In this work, an improved scheme that uses Taylor series approximations to vertically interpolate variables to the level necessary for a truly horizontal gradient calculation is implemented in WRF for the diffusion of potential temperature. The scheme is validated using an atmosphere-at-rest configuration, in which spurious flows develop only as a result of numerical errors and can thus be used as a proxy for model performance. Following validation, the method is applied to the simulation of cold-air pools (CAPs), which occur in regions of complex terrain and are characterized by strong near-surface temperature gradients. Using the truly horizontal scheme, idealized simulations demonstrate reduced numerical mixing in a quiescent CAP, and a realistic case study in the Columbia River basin shows a reduction in positive wind speed bias by up to roughly 20% compared to observations from the Second Wind Forecast Improvement Project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A nudged hybrid analysis and modeling approach for realtime wake-vortex transport and decay prediction

Here, we put forth a long short-term memory (LSTM) nudging framework for the enhancement of reduced order models (ROMs) of fluid flows utilizing noisy measurements for air traffic improvements. Toward emerging applications of digital twins in aviation, the proposed approach allows for constructing a realtime predictive tool for wake-vortex transport and decay systems. We build on the fact that in realistic application, there are uncertainties in initial and boundary conditions, model parameters, as well as measurements. Moreover, conventional nonlinear ROMs based on Galerkin projection (GROMs) suffer from imperfection and solution instabilities, especially for advection-dominated flows with slow decay in the Kolmogorov n-width. In the presented LSTM nudging (LSTM-N) approach, we fuse forecasts from a combination of imperfect GROM and uncertain state estimates, with sparse Eulerian sensor measurements to provide more reliable predictions in a dynamical data assimilation framework. We illustrate our concept by solving the two-dimensional vorticity transport equation. We investigate the effects of measurements noise and state estimate uncertainty on the performance of the LSTM-N behavior. We also demonstrate that it can sufficiently handle different levels of temporal and spatial measurement sparsity, and offer a huge potential in developing next-generation digital twin technologies for aerospace applications.

42 ENGINEERING↗
NASA NTRS1995

On-line estimation of error covariance parameters for atmospheric data assimilation

A simple scheme is presented for on-line estimation of covariance parameters in statistical data assimilation systems. The scheme is based on a maximum-likelihood approach in which estimates are produced on the basis of a single batch of simultaneous observations. Simple-sample covariance estimation is reasonable as long as the number of available observations exceeds the number of tunable parameters by two or three orders of magnitude. Not much is known at present about model error associated with actual forecast systems. Our scheme can be used to estimate some important statistical model error parameters such as regionally averaged variances or characteristic correlation length scales. The advantage of the single-sample approach is that it does not rely on any assumptions about the temporal behavior of the covariance parameters: time-dependent parameter estimates can be continuously adjusted on the basis of current observations. This is of practical importance since it is likely to be the case that both model error and observation error strongly depend on the actual state of the atmosphere. The single-sample estimation scheme can be incorporated into any four-dimensional statistical data assimilation system that involves explicit calculation of forecast error covariances, including optimal interpolation (OI) and the simplified Kalman filter (SKF). The computational cost of the scheme is high but not prohibitive; on-line estimation of one or two covariance parameters in each analysis box of an operational bozed-OI system is currently feasible. A number of numerical experiments performed with an adaptive SKF and an adaptive version of OI, using a linear two-dimensional shallow-water model and artificially generated model error are described. The performance of the nonadaptive versions of these methods turns out to depend rather strongly on correct specification of model error parameters. These parameters are estimated under a variety of conditions, including uniformly distributed model error and time-dependent model error statistics.

Dee, Dick P.↗
NASA NTRS2005

STS-114: Discovery L-1 Countdown Status Briefing STS-114/Discovery L-2 Countdown Status Briefing

Bruce Buckingham from NASA Public Affairs introduces Jeff Spaulding, NASA Test Director and Kathy Winters, Shuttle Weather Officer in this L-2 countdown status briefing. Spaulding gives the Space Shuttle launch countdown status before lift-off on July 26th. He expresses that vehicle launch and ground systems are performing well and that there are no significant issues in preparation for the launch. The crew arrival time to the launching pad and the launch window for Discovery is also discussed. He ends his countdown status by expressing that the Discovery Orbiter is the safest Shuttle to date. Kathy Winters gives her weather forecast for the launch day. She presents a satellite picture of tropical storm Franklin and charts showing the STS-114 Tanking Forecast, Launch Forecast, Solid Rocket Booster (SRB) recovery, Continental United States (CONUS) launch, Transoceanic Abort Landing (TAL) launch, 24 and 48 Hour Delay, CONUS 24 and 48 hour delay, and TAL 24 and 48 hr delay. Questions from the news media about the mood of the test engineers as launch day is approached are answered. Jessica Rye from NASA Public Affairs introduces Pete Nikolento, NASA Test Director; Scott Higgenbotham, STS-114 Payload Mission Manager; and Kathy Winters, Space Shuttle Weather Officer in this L-1 Countdown Status Briefing. Nikolento expresses that the completion of the main engine system check-outs and servicing of on-board fuel-cell reactants have been completed. He also talks about pad closeouts and external cryogenic loads prior to launch. Scott Higgenbotham gives the payload status and Kathy Winters talks about her weather forecast for launch. Questions about the ecosensors, TAL sites, weather forecast and thoughts about return to flight are addressed.

Source record↗
NASA NTRSDate not supplied

Implementing JEDI into NASA GMAO’s Real Time Production Suite

NASA’s Global Modeling and Assimilation Office (GMAO) has prepared their first production system involving the Joint Effort for Data assimilation Integration (JEDI) framework. In this system the central analysis, that drives the deterministic forecast, will be provided using JEDI. This talk outlines the phased approach to implementing JEDI into production that GMAO has designed, and how this approach will allow for a careful analysis of the system against the existing data assimilation framework (GSI). In the first phase of implementation the existing data assimilation system will perform certain actions that are still under development in JEDI. These include thinning the observations and producing satellite bias correction coefficients. JEDI is hooked up to the existing workflow so a single line switch can activate whether the existing or JEDI-based analysis is cycled. Outside of the monumental effort to construct JEDI that is ongoing at the Joint Center for Satellite Data Assimilation (JCSDA), GMAO have undertaken two areas of considerable effort. The talk will describe these efforts and highlight the main challenges that have been encountered. The first area of work is to implement the background error model from the existing data assimilation system into JEDI. The second is to validate the observing system in JEDI against the one in GSI, which has involved several new features being added to the observation operators in JEDI. While the longer-term plans involve trying to improve on the GSI in these two areas, GMAO is keen to have JEDI start from a trusted baseline. This is also key to implementing JEDI quickly so other priorities, such as increasing the number of model levels, can be easily worked on in parallel. GMAO is actively working on a framework to shepherd in the next generation coupled data assimilation system and model. As JEDI is implemented for the first time the plan is to ambitiously cycle through implementations, frequently bringing JEDI features to production. Details of these plans will be given in the talk and we will highlight key implementation and product milestones that we hope to achieve, as well as touch on the development environment that we will use to support frequent refreshing of the production system.

JEDI↗
DOE OSTI2020

Stochastic Analysis for Long Term Capital Structures, Systems, and Components Refurbishment and Replacement

As commercial Nuclear Power Plants (NPPs) pursue extended plant operation in the form of Second License Renewal (SLR), opportunities exist for these plants to provide capital investments to ensure long-term safe and economic performance. At the current time, several utilities have announced an intention to pursue extended operation for one or more of their NPPs via SLR . The goal of this research is to develop a risk-informed approach to evaluate and prioritize plant capital investments made in preparation for, and during the period of, extended plant operations to support decisions for NPP operations. Since the capital investments are influenced by various factors, such as markets, safety and regulatory, the decision-making process of NPP operations should take into account relevant factors for balancing risks, costs and profits. The traditional method of capital budgeting is based on the priority list of candidate projects using economic measures such as benefit-investment ratio, net present value (NPV) and internal rate of return. In the literatures, the problem of capital budgeting or the variant can be represented by an appropriate knapsack problem. The knapsack approach to capital budgeting takes as input as investment, along with the cost and profit of each project. The objective of capital budgeting is to find the combination of the binary decisions for every investment such that the overall profit is as large as possible. The output is a collection of projects to be carried out, and we refer this selected collection of projects as a project portfolio. One limitation of traditional optimization models for capital budgeting is that they do not account for risk/uncertainty in profit and cost streams associated with individual projects, they do not account for risk in resource availability in future years [1,2,3]. Projects can incur cost over-runs, especially when projects are large, performed infrequently, and when there is risk regarding technical viability, external contractors, and/or suppliers of requisite parts and materials. Occasionally, projects are performed ahead of schedule and with cost savings. Planned budgets for capital improvements can be cut and key personnel may be lost. Or, there may be surprise windfalls in budgets for maintenance activities due to decreased costs for “unplanned” maintenance. In these cases, how should we resolve capital budgeting when we have risk forecasts for costs, profits and budgets? One approach we proposed in this summary is to re-solve the optimization models based on assumed statistical distributions of given parameters. If these distributions were not available, a two-stage stochastic optimization approach can be used to provide priority lists to decision-makers to support better risk-informed decisions [4, 5]. In this summary, we will only focus on the first approach.

42 ENGINEERING↗
NASA NTRS2016

Utilizing the ISS Mission as a Testbed to Develop Cognitive Communications Systems

The ISS provides an excellent opportunity for pioneering artificial intelligence software to meet the challenges of real-time communications (comm) link management. This opportunity empowers the ISS Program to forge a testbed for developing cognitive communications systems for the benefit of the ISS mission, manned Low Earth Orbit (LEO) science programs and future planetary exploration programs. In November, 1998, the Flight Operations Directorate (FOD) started the ISS Antenna Manager (IAM) project to develop a single processor supporting multiple comm satellite tracking for two different antenna systems. Further, the processor was developed to be highly adaptable as it supported the ISS mission through all assembly stages. The ISS mission mandated communications specialists with complete knowledge of when the ISS was about to lose or gain comm link service. The current specialty mandated cognizance of large sun-tracking solar arrays and thermal management panels in addition to the highly-dynamic satellite service schedules and rise/set tables. This mission requirement makes the ISS the ideal communications management analogue for future LEO space station and long-duration planetary exploration missions. Future missions, with their precision-pointed, dynamic, laser-based comm links, require complete autonomy for managing high-data rate communications systems. Development of cognitive communications management systems that permit any crew member or payload science specialist, regardless of experience level, to control communications is one of the greater benefits the ISS can offer new space exploration programs. The IAM project met a new mission requirement never previously levied against US space-born communications systems management: process and display the orientation of large solar arrays and thermal control panels based on real-time joint angle telemetry. However, IAM leaves the actual communications availability assessment to human judgement, which introduces unwanted variability because each specialist has a different core of experience with comm link performance. Because the ISS utilizes two different frequency bands, dynamic structure can be occasionally translucent at one frequency while it can completely interdict service at the other frequency. The impact of articulating structure on the comm link can depend on its orientation at the time it impinges on the link. It can become easy for a human specialist to cross-associate experience at one frequency with experience at the other frequency. Additionally, the specialist's experience is incremental, occurring one nine-hour shift at a time. Only the IAM processor experiences the complete 24x7x365 communications link performance for both communications links but, it has no "learning capability." If the IAM processor could be endowed with a cognitive ability to remember past structure-induced comm link outages, based on its knowledge of the ISS position, attitude, communications gear, array joint angles and tracking accuracy, it could convey such experience to the human operator. It could also use its learned communications link behaviors to accurately convey the availability of future communications sessions. Further, the tool could remember how accurately or inaccurately it predicted availability and correct future predictions based on past performance. The IAM tool could learn frequency-specific impacts due to spacecraft structures and pass that information along as "experience." Such development would provide a single artificial intelligence processor that could provide two different experience bases. If it also "knew" the satellite service schedule, it could distinguish structure blockage from schedule or planet blockage and then quickly switch to another satellite. Alternatively, just as a human operator could judge, a cognizant comm system based on the IAM model could "know" that the blockage is not going to last very long and continue tracking a comm satellite, waiting for it to track away from structure. Ultimately, once this capability was fully developed and tested in the Mission Control Center, it could be transferred on-orbit to support development of operations concepts that include more advanced cognitive communications systems. Future applications of this capability are easily foreseen because even more dynamic satellite constellations with more nodes and greater capability are coming. Currently, the ISS fully employs its high-data-rate return link for harvesting payload science. In the coming months, it will double that data rate and is forecast to fully utilize that capability. Already there is talk of an upgrade that quadruples the current data rate allocated to ISS payload science before the end of its mission and laser comm links have already been tested from the ISS. Every data rate upgrade mandates more complicated and sensitive communications equipment which implies greater expertise invested in the human operator. Future on-orbit cognizant comm systems will be needed to meet greater performance demands aboard larger, far more complicated spacecraft. In the LEO environment, the old-style one-satellite-per-spacecraft operations concept will give way to a new concept of a single customer spacecraft simultaneously using multiple comm satellites. Much more highly-dynamic manned LEO missions with decades of crew members potentially increase the demand for communications link performance. A cognizant on-board communications system will meet advanced communications demands from future LEO missions and future planetary missions. The ISS has fledgling components of future exploration programs, both LEO and planetary. Further, the Flight Operations Directorate, through the IAM project, has already begun to develop a communications management system that attempts to solve advanced problems ideally represented by dynamic structure impacting scheduled satellite service. With an earnest project to integrate artificial intelligence into the IAM processor, the ISS Program could develop a cognizant communications system that could be adapted and transferred to future on-orbit avionics designs.

Jackson, Dan↗
NASA NTRS1993

Development of a climatological data base to help forecast cloud cover conditions for shuttle landings at the Kennedy Space Center

The Space Shuttle is an extremely weather sensitive vehicle with very restrictive constraints for both launches and landings. The most important difference between Shuttle and normal aircraft landings is that the Shuttle has no go-around capability once it begins its decent into the earth's atmosphere. The de-orbit burn decision is generally made approximately 90 minutes before landing requiring a forecast with little room for error. Because of the Shuttle's rapid re-entry to earth, the pilot must be able to see all runway and visual navigation aids from high altitude to land the Shuttle. In addition, the heat resistant tiles which are used to protect the Shuttle during its re-entry into the earth's atmosphere are extremely sensitive to any type of precipitation. Extensive damage to these tiles could occur if the Shuttle passes through any cloud that contains precipitation size particles. To help guard against changing weather conditions or any type of weather problems that might occur prior to landing, flight rules have been developed as guidelines for all landings. Although the rules vary depending on the location of the landing (Kennedy Space Center or Edwards AFB), length of mission, and weight of vehicle, most of the rules can be condensed into 4 major groupings. These are: (1) Cloud ceilings should not be less than 3048 m (10,000 feet), (2) Visibility should not be less than 13 km (7 nm), (3) Cross-wind no greater than 5-8 m/s (10-15 knots); and (4) No showers or thunderstorms at or within 56 km (30 nm) of the Shuttle Landing Facility. This study consisted of developing a climatological database of the Shuttle Landing Facility (SLF) surface observations and performing an analysis of observed conditions one and two hours subsequent to given conditions at the SLF to help analyze the 0.2 cloud cover rule. Particular emphasis was placed on Shuttle landing weather violations and the amounts of cloud cover below 3048 m (10,000 ft.). This analysis has helped to determine the best and worst times to land the Shuttle at KSC. In addition, nomograms have been developed to help forecasters make cloud cover forecasts for End of Mission (EOM) and Return to Launch Site (RTLS) at KSC. Results of categorizing this data by month, season, time of day, and surface and upper-air wind direction are presented.

Atchison, M. Kevin↗
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Estimating soybean yields from high-temporal-resolution multi-source data using deep learning

Accurate and timely crop yield prediction is crucial for ensuring food security and maintaining stable agricultural markets. In recent years, there has been a surge in interest in leveraging high-temporal-resolution, multi-source data for effective crop growth monitoring and yield estimation. A notable challenge arises from the difficulty in capturing the intricate interactions between variables across different time steps within these high-temporal-resolution time series datasets. This complexity hinders the reliable extraction of yield information from voluminous and often noisy datasets, especially during periods of extreme weather events. Here, in this study, we propose an Attention and Graph Isomorphism Network-enhanced Bi-directional Long Short-Term Memory network (AGB-LSTM) for estimating county-level soybean yield in the United States. This model integrates a diverse set of remote sensing data, including Near-Infrared Reflectance of Vegetation (NIRv), Sun-Induced chlorophyll Fluorescence (SIF), and Gross Primary Productivity (GPP), along with environmental covariates. The AGB-LSTM effectively leverages information related to crop yield from high-temporal-resolution time series data (5-days), achieving an accuracy of R²= 0.67 and rRMSE = 14.46%. This approach significantly outperforms traditional machine learning methods such as Random Forest (RF) (R²= 0.52, rRMSE = 17.36%) and Bi-LSTM (R²= 0.58, rRMSE = 16.17%). Sensitivity experiments with different time steps and ranges demonstrated that our model could accurately and stably predict yields 1 to 2 months before harvest. Moreover, data with a finer temporal resolution consistently improved prediction performance, resulting in an approximately 20% increase in and an approximately 20% decrease in rRMSE compared to using monthly composites. We also evaluated the robustness of the model under extreme climate events and observed strong performance (R²= 0.50, rRMSE = 21.32%). Finally, yield mapping for major soybean-producing regions in North America in 2023 revealed spatial patterns that closely matched USDA yield reports. Our findings suggest that the AGB-LSTM model is a promising and effective method for estimating yield and has notable potential for global crop yield forecasting.

Deep learning↗
DOE OSTI2022

Yield Estimation of the August 2020 Beirut Explosion by Using Physics‐Based Propagation Simulations of Regional Infrasound

Abstract The August 2020 Beirut explosion is the largest single‐fired ammonium nitrate explosion documented in history. The massive explosion excited loud infrasound in the atmosphere, and clear waveforms were recorded by a regional infrasound array at an epicentral distance of 100 km, allowing for accurate measurements of explosion energy. We estimate the explosion size based on the infrasound waveform inversion. Unlike conventional inversions using empirical models, we perform full 3‐D finite‐difference simulations to obtain a physics‐based propagation model for the inversion. Accurate numerical modeling of infrasound is challenging as the propagation is substantially affected by the turbulent atmosphere. Instead of a single deterministic prediction, we provide a range of waveform predictions by running multiple simulations with stochastic weather forecast models, which allows for comprehensive uncertainty analysis of numerical modeling and estimated yields. Finally, we expand the yield estimation technique for seismoacoustic analysis and demonstrate the substantial advantage of the joint approach.

58 GEOSCIENCES↗
DOE OSTI2023

Recursive Blind Forecasting of Photovoltaic Generation and Consumer Load for Microgrids

Existing forecasting frameworks that predict time-series photovoltaic (PV) generation and consumer load for micro-grids' operation and control assume near-continuous availability of real-time predictors from the field. The incoming data are used to periodically re-train the models and update forecast snapshots over a moving horizon window. However, such frameworks are not resilient to disruptions in data availability caused by losses in communications between the field sensors and data loggers. This paper bridges the shortcoming by leveraging a previously proposed forecasting framework that is resilient to abrupt changes in data quality caused by communication losses. Assuming no availability of real-time field system data, which is typical in extreme weather events such as hurricanes, the framework uses lightweight recursive time-series models to independently forecast solar irradiance, ambient temperature, PV power, and consumer load for three horizon windows: 24 hours, 12 hours, and 1 hour. Four types of ensemble-based regression trees-simple gradient boosted trees (GBR), GBR with an adaptive component (A-GBR), random forests (RF), and extra trees (ExTR)-are leveraged and their performances are compared against a simple historical weekly mean. Numerical results show that A-GBR performs better on average by 32% for 24-hour horizon and 39% for 12-hour horizon, whereas ExTR outdoes the other models on average by 10% for 1-hour horizon.

Sundararajan, Aditya↗