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NASA NTRSDate not supplied

NASA Earth Systems Digital Twins (ESDT)

"Similarly to artificial intelligence, which is now revolutionizing many aspects of our daily lives, Earth system digital twin technologies have the potential to revolutionize the way Earth Science research will be conducted in the future, and how results and knowledge from this research will provide information to support decision making and yield impactful societal benefits. An Earth System Digital Twin or ESDT is a dynamic and interactive information system that first provides a digital replica of the past and current states of the Earth or Earth system as accurately and timely as possible; second, allows for computing forecasts of future states under nominal assumptions and based on the current replica; and third, offers the capability to investigate many hypothetical scenarios under varying impact assumptions. In other words, an ESDT provides the integrated What-Now, What-Next, and What-If pictures of the Earth or Earth system, by continuously ingesting newly observed data and by leveraging multiple interconnected models, machine learning as well advanced computing and visualization capabilities. Digital twins have been developed in engineering since 2002, but the interest in digital twins for the Earth domain is more recent and stems from the convergence of several developments: - The huge amount of diverse data that has now been collected continuously for more than 50 years, and that is becoming more and more difficult to access, understand, and utilize. - At the same time, because of climate change and its impacts the information produced by all of this data is becoming of interest to many new non-traditional users for analyzing and predicting various phenomena. - Because of advances in computational and visualization capabilities and the parallel unprecedented development of machine learning (ML), extracting relevant information from these large amounts of data and running complex models faster has become possible. As a result, it is becoming necessary and possible to build intuitive and interactive frameworks that will enable users with various skill levels and/or organizational hierarchy levels to easily access large amounts of targeted information along with the relevant tools and models (Earth system and human activity models), to support them in analyzing and visualizing this information, to help them understand interactions among models, to visualize the potential outcomes of various impacts, and to support decision or policy making. The full power of digital twins is that, through an integrated representation and standardized tools and software technologies, the same digital replica can address the needs of multiple users at various resolutions (spatial and temporal) and for various applications (science, economic, policy, etc.) – “from farmer to scientist”. With all these interests at stake, the challenges of building optimal digital twins are many and complex. The first challenge is to determine if a Digital Twin should be global or local, and multi-domain or thematic. For example, some domains such as Climate or Weather will require a global Digital Twin or Digital Twin capabilities while science areas such as Biodiversity might be more local. We can also envision that multiple thematic ESDTs, e.g., Air Quality, Wildfires, Hydrology could be federated or provide input to other ESDTs, either on a regional level or to a more global ESDT. Overall, we can imagine a future “web” of Digital Twins co-existing in a hierarchy or in a network, and capable of being connected or federated depending on the needs. This last point brings up the very important challenge of interoperability, including standards and protocols that will need to be built into these systems from the beginning. Each individual digital twin would have full flexibility in internal construction but would need standards-based interfaces (input and output) or hooks to make it compatible with others. Another challenge when building digital twins will be to decide how to organize each digital replica. Based on the applications targeted by the DT under implementation, various amounts and types of raw data, Analysis Ready Data (ARD) and information will need to be incorporated. Depending on the required latencies and needs of the users, various solutions can be considered, including Data Cubes, Data Lakes, pointers, or computing information on demand. We envision that each ESDT will choose a solution adapted to its specific objectives. Another important challenge is the type(s) of visualization that will be used, as well as the level of interactivity and refresh rate that will be required. Again, this will depend on the objectives of the ESDT, but also on the various users’ needs. In most cases, several types of visualizations and human interfaces will need to be offered depending on the projected users of that system. In parallel to the challenges highlighted above, there are also many tools and technologies that will need to be developed or improved for all types of digital twins. Among those are improved machine learning technologies, for example providing explainability, but also ML techniques for causality and providing a better integration of physics models. Additionally, reliable uncertainty quantification methods will be needed for all ESDT components, from validating data fusion and assimilation to assessing the accuracy of ML models and weighing the values of decisions supported by those systems. This presentation introduces the ESDT concept, presents several ESDT use cases, and a proposed ESDT architecture framework, as well as various technologies being developed by the Advanced Information Systems Technology (AIST) Program."

Earth Science Remote Sensing; Information Systems↗
NASA NTRS1984

The VAX/VMS device driver and user operation program for the Midwestern Astronomical Data Reduction and Analysis Facility PDS microdensitometer

The Midwestern astronomical data reduction and analysis facility (MADRAF) PDS microdensitometer which was the first astronomical PDS which was provided with a Motorola 6800 microprocessor control/interface and will be interfaced to a 32-bit instruction computer operating in a multiuser environment is outlined. Command and response handshaking are handled on an RS 232 serial line while data transfer occurs on a dedicated Direct Memory Access line. This set of conditions necessitated the creation of a specialized device for the system. The general outline of this software is discussed. The availability of an extraordinarily powerful computer opened the possibility of a user operating program of great versatility with diverse data destinations and formats, automatic documentation, and an extensive set of utilities which facilitate operations.

Anderson, C. M.↗
DOE OSTI2014

An integrated security framework for GOSS power grid analytics platform

In power grid operations, security is an essential component for any middleware platform. Security protects data against unwanted access as well as cyber attacks. GridOpticsTM Software System (GOSS) is an open source power grid analytics platform that facilitates ease of access between applications and data sources and promotes development of advanced analytical applications. GOSS contains an API that abstracts many of the difficulties in connecting to various heterogeneous data sources. A number of applications and data sources have already been implemented to demonstrate functionality and ease of use. A security framework has been implemented which leverages widely accepted, robust JavaTM security tools in a way such that they can be interchanged as needed. This framework supports the complex fine-grained, access control rules identified for the diverse data sources already in GOSS. Performance and reliability are also important considerations in any power grid architecture. An evaluation is done to determine the overhead cost caused by security within GOSS and ensure minimal impact to performance.

Gibson, Tara D.↗
DOE OSTI2022

Increased signal-to-noise ratios within experimental field trials by regressing spatially distributed soil properties as principal components

Environmental variability poses a major challenge to any field study. Researchers attempt to mitigate this challenge through replication. Thus, the ability to detect experimental signals is determined by the degree of replication and the amount of environmental variation, noise, within the experimental system. A major source of noise in field studies comes from the natural heterogeneity of soil properties which create microtreatments throughout the field. In addition, the variation within different soil properties is often nonrandomly distributed across a field. We explore this challenge through a sorghum field trial dataset with accompanying plant, microbiome, and soil property data. Diverse sorghum genotypes and two watering regimes were applied in a split-plot design. We describe a process of identifying, estimating, and controlling for the effects of spatially distributed soil properties on plant traits and microbial communities using minimal degrees of freedom. Importantly, this process provides a method with which sources of environmental variation in field data can be identified and adjusted, improving our ability to resolve effects of interest and to quantify subtle phenotypes.

60 APPLIED LIFE SCIENCES↗
NASA NTRSDate not supplied

Towards A Flexible Data Fusion Tool Incorporating Model, Satellite, Regulatory Monitor and Low-Cost Sensor Data for Air Quality Estimation and Forecasting

Air quality managers, researchers, and concerned community scientists around the world have a variety of sources for air quality information, ranging from traditional regulatory monitoring networks and atmospheric chemistry models to remote sensing data products and low-cost sensor networks. However, the ability to incorporate data from these disparate sources and synthesize a comprehensive overview of the local air quality situation remains a considerable barrier for many end-users. This presentation will outline a tool, currently in development, which will address this need using a flexible data fusion approach. The tool will make use of air quality forecast model outputs (primarily from the NASA GEOS-CF composition forecast modeling system), satellite remote sensing data (from instruments including MODIS, VIIRS, TROPOMI, plus TEMPO for the US when available), and in-situ data from official regulatory and/or low-cost networks where these are available. The ability to incorporate data from low-cost sensor networks will be a key feature of the tool; it will make use of other available data sources to calibrate the low-cost sensor data on a regional scale, then use these calibrated low-cost sensor data for localized updating to resolve finer-scale air quality patterns. Development of this tool is taking place with the help of national and international partners and end-user groups, coordinated through the US EPA and the United Nations Environment Programme (UNEP). The tool is being developed on the Google Earth Engine cloud computing platform to facilitate integration of diverse data sources and free access by a broad community of end-users. Stewardship of the tool will be passed to US EPA and UNEP to support future activities with end-users in the US and around the world, and the tool itself will remain freely accessible. We hope that this tool will lower the barrier to entry for various user groups worldwide, including community scientists, who struggle to integrate disparate data sources to gain insight into their local air quality situations. This presentation will cover the early stages of the development of the tool, including the underlying methods and some pilot case studies in integrating low-cost sensor data.

global models↗
NASA NTRS2007

Eastern U.S. Continental Shelf Carbon Budget: Integrating Models,Data Assimilation, and Analysis

The U.S. East Coast Continental Shelf (USECoS) project was initiated in 2004 with the overall goal of developing carbon budgets for Mid-Atlantic and South Atlantic regions of the eastern U.S. coast. We addressed this goal through a series of specific research questions that were designed to understand carbon inputs and fates in the two regions, dominant food web pathways for carbon cycling, and similarities/differences in carbon cycling in the two continental shelf systems. The USECoS project represents a major effort to simultaneously synthesize and integrate diverse data sets, field measurements, models, and modeling approaches. We expect that the type of approach taken here will result in more insight than would be possible if each component of the program moved forward independently. The primary significance of this project is in providing a strong quantitative basis for the development of future observational and modeling studies of carbon budgets of continental shelf systems. A strong aspect of the USECoS project is the integration of modeling and extensive physical, chemical, and biological data sets, which provides an opportunity for modeling and data analyses to inform one another from the outset. This research is particularly germane to NASA's carbon cycle research focus and coastal research initiative and the U.S. Climate Change Research Program, all of which support the goals of the North American Carbon Program. We highlight primary approaches that have been used, and some of the challenges and results that have come from interactions among our team of investigators. The global scale and interdisciplinary nature of the science questions that we now face in Earth Science are such that integrated teams of investigators are needed to address them.

Hofmann, Eileen↗
DOE OSTI2020

Play Fairway Analysis: Structurally Controlled Geothermal Systems in the Eastern Great Basin Extensional Regime, Utah

A research team with membership from the University of Utah/Energy & Geoscience Institute, the University of Utah/Dept. of Geology & Geophysics, and the Utah Geological Survey, undertook a play fairway analysis (PFA) for geothermal resources in the Eastern Great Basin (EGB) extensional tectonic regime of western Utah. This is a high-priority region for geothermal exploration because active Basin and Range (B&R) extension with volcanism having a N-S strike is superimposed upon pre-existing E-W belts of plutonic rocks and large-scale structural lineaments. Cumulative heat flow along the N-S strike of the state totals approximately 5 GWt above background stable interior. Three electricity producing power plants currently exist with substantial potential for increase. Succinctly, our PFA approach aims to resolve potential sources of heat and permeability in the region, which are the two principal criteria for establishing a geothermal resource. An initial Phase 1 was carried out using only existing geoscientific data in the area. Criteria selected for focusing heat potential include direct heat flow measurements in boreholes, magnetotelluric (MT) low resistivity anomalies, fluid/gas geochemistry, and proximity to recent volcanic eruptions. Permeability is established through geological structures (fault density, critically stressed areas, seismicity, gravity), and MT low resistivity anomalies. In Phase II of this PFA project, additional geological, geophysical and geochemical data were acquired and analysis carried out primarily over promising composite common risk (CCR) areas initially identified in Phase I in order to focus prospectivity and prepare for drilling recommendations. These prospects are near the Twin Peaks rhyolite field, high heat flow areas north of the producing Cove Fort system, and geophysical structure beneath the Crater Knoll area off the northeast flank of the Mineral Mountains. Additional data included MT site fill-in, structural mapping and analysis using high-resolution imagery, gravity and on-ground mapping, Nodal 3C passive seismic collection, and passive 3He surveying. Heat source and permeability potential are again expressed in terms of their individual common risk segment (CRS) maps, with a color scheme using green for most favorable (low risk) and red for least favorable (high risk). Diverse data types are united through the technique of probability kriging, which establishes prospectivity thresholds for each data type and then computes probability of exceeding that threshold over the PFA area. Modified CRS and CCRS maps are compared to those of Phase I to highlight tighter prospectivity focus. In doing so, the prospectivity threshold for heat was increased significantly to narrow the targeting. In the final Phase III of this project where a recommended deep thermal gradient hole was sited, additional geophysical, geochemical and geological field collection and analysis was carried out to refine drill hole targeting. This includes prospect-scale MT, gravity, structure, passive seismic deployment (Cove Fort area), and detailed 3He isotope profiling. It was the recommendation of the DOE Technical Monitoring Team (TMT) that one or more holes be sited in the north-ern Cove Fort area where legacy TG gradient holes showed high cumulative heat flow. These were to be of moderate depth, 2000-3000 feet, to reach the geothermal fluid table expected to start in excess of 1000 feet depth. The drilling organization stipulated by the DOE/GTO was that of the USGS Research Drilling Program (RDP) centered in Las Vegas, NV. A detailed well plan, appended to this report, was developed principally by Dr. Ben Barker consulting to University of Utah, Dr. Steve Pye on the DOE TMT, Mr. Steven Crawford of the USGS-RDP, and the project PI Phil Wannamaker. However, temperature and possible H 2 S at the systems lead to cancellation of the drilling last-minute as this appeared outside the experience base of the USGS-RDP. We hope to have the opportunity to revisit the test drilling and expand the Play Fairway Analysis of this region at some point in the future.

15 GEOTHERMAL ENERGY↗
NASA NTRS1990

The FIFE information system

A description is given of the FIFE (First ISLSCP Field Experiment) information system, which was developed to serve FIFE investigators as a tool for designing the experiment and for organizing and manipulating the complex data set. Fulfilling these functions on an experiment-driven timeline led to abandoning the classical sequential development paradigm of software engineering in favor of a more responsive and broadly based approach. The design, development, and operation of the information system supporting the experiment had to be flexible and under direct day-to-day control of scientist/users. Because of the organization around scientific requirements, the system was able to incorporate diverse data types in a systematic way as they became available, to add scientific rigor by identifying data gaps at an early stage, and to provide real-time quality assurance. These factors are important for designing and building future databases and long-term information systems to support interdisciplinary scientific research.

Strebel, Donald E.↗
DOE OSTI2025

A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials

Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which infers electrostatic interactions, polarization, and Born effective charges (BECs), just by learning from energy and force training data. Here, in this study, we present LES as a standalone library, compatible with any short-range MLIP, and demonstrate its integration with methods such as MACE, NequIP, Allegro, CACE, CHGNet, and UMA. We benchmark LES-enhanced models on distinct systems, including bulk water, polar dipeptides, and gold dimer adsorption on defective substrates, and show that LES not only captures correct electrostatics but also improves accuracy. Additionally, we scale LES to large and chemically diverse data by training MACELES-OFF on the SPICE set containing molecules and clusters, making a universal MLIP with electrostatics for organic systems, including biomolecules. MACELES-OFF is more accurate than its short-range counterpart (MACE-OFF) trained on the same data set, predicts dipoles and BECs reliably, and has better descriptions of bulk liquids. By enabling efficient long-range electrostatics without directly training on electrical properties, LES paves the way for electrostatic foundation MLIPs.

Kim, Dongjin [University of California, Berkeley, ↗
NASA NTRS2018

Methane on Mars: New Insights into the Sensitivity of CH4 with the NOMAD/ExoMars Spectrometer Through Its First In-Flight Calibration

The Nadir and Occultation for MArs Discovery instrument (NOMAD), onboard the ExoMars Trace Gas Orbiter (TGO) spacecraft was conceived to observe Mars in solar occultation, nadir, and limb geometries, and will be able to produce an outstanding amount of diverse data, mostly focused on properties of the atmosphere. The infrared channels of the instrument operate by combining an echelle grating spectrometer with an Acousto- Optical Tunable Filter (AOTF). Using in-flight data, we characterized the instrument performance and parameterized its calibration. In particular: an accurate frequency calibration was achieved, together with its variability due to thermal effects on the grating. The AOTF properties and transfer function were also quantified, and we developed and tested a realistic method to compute the spectral continuum transmitted through the coupled grating and AOTF system. The calibration results enabled unprecedented insights into the important problem of the sensitivity of NOMAD to methane abundances in the atmosphere. We also deeply characterized its performance under realistic conditions of varying aerosol abundances, diverse albedos and changing illumination conditions as foreseen over the nominal mission. The results show that, in low aerosol conditions, NOMAD single spectrum, 1σ sensitivity to CH4 is around 0.33 ppbv at 20 km of altitude when performing solar occultation's, and better than 1 ppbv below 30 km. In dusty conditions, we show that the sensitivity drops to 0 below 10 km. In Nadir geometry, results demonstrate that NOMAD will be able to produce seasonal maps of CH4 with a sensitivity around 5 ppbv over most of planet's surface with spatial integration over 5×5° bins. Results show also that such numbers can be improved by a factor of ~10 to ~30 by data binning. Overall, our results quantify NOMAD's capability to address the variable aspects of Martian climate.

Liuzzi, Giuliano↗
DOE OSTI2014

Comparison of Mixed Layer Heights from Airborne High Spectral Resolution Lidar, Ground-based Measurements, and the WRP-Chem Model during CalNex and CARES

The California Research at the Nexus of Air Quality and Climate Change (CalNex) and Carbonaceous Aerosol and Radiative Effects Study (CARES) field campaigns during May and June 2010 provided a data set appropriate for studying characteristics of the planetary boundary layer (PBL). The NASA Langley Research Center (LaRC) airborne High Spectral Resolution Lidar (HSRL) was deployed to California onboard the NASA LaRC B-200 aircraft to aid incharacterizing aerosol properties during these two field campaigns. Measurements of aerosol extinction (532 nm), backscatter (532 and 1064 nm), and depolarization (532 and 1064 nm) profiles during 31 flights, many in coordination with other research aircraft and ground sites, constitute a diverse data set for use in characterizing the spatial and temporal distribution of aerosols, as well as the depth and variability of the daytime mixed layer (ML), which is a subset within the PBL. This work illustrates the temporal and spatial variability of the ML in the vicinity of Los Angeles and Sacramento, CA. ML heights derived from HSRL measurements are compared to PBL heights derived from radiosonde profiles, ML heights measured from ceilometers, and simulated PBL heights from the Weather Research and Forecasting Chemistry (WRF-Chem) community model. Comparisons between the HSRL ML heights and the radiosonde profiles in Sacramento result in a correlation coefficient value (R) of 0.93 (root7 mean-square (RMS) difference of 157 m and bias difference (HSRL radiosonde) of 5 m). HSRL ML heights compare well with those from the ceilometer in the LA Basin with an R of 0.89 (RMS difference of 108 m and bias difference (HSRL Ceilometer) of -9.7 m) for distances of up to 30 km between the B-200 flight track and the ceilometer site. Simulated PBL heights from WRF-Chem were compared with those obtained from all flights for each campaign, producing an R of 0.58 (RMS difference of 604 m and a bias difference (WRF-Chem HSRL) of -157 m) for CalNex and 0.59 (RMS difference of 689 m and a bias difference (WRF-Chem HSRL) of 220 m) for CARES. Aerosol backscatter simulations are also available from WRF15 Chem and are compared to those from HSRL to examine differences among the methods used to derive ML heights.

Scarino, Amy Jo↗
NASA NTRS2010

Lessons Learned from Performance Testing of Humans in Spacesuits in Simulated Reduced Gravity

Introduction: The overarching objective of the Integrated Suit Test (IST) series is to evaluate suited human performance using reduced-gravity analogs and learn what aspects of an EVA suit system affect human performance. For this objective to be successfully achieved, the testing methodology should be valid and reproducible, and the partial-gravity simulations must be as accurate and realistic as possible. Objectives: To highlight some of the key lessons learned about partial-gravity analogs and testing methodology, and to suggest considerations for optimizing the effectiveness and quality of results of future tests. Methods: Performance testing of suited and unsuited subjects was undertaken in different reduced-gravity analogs including the Space Vehicle Mockup Facility s Partial Gravity Simulator (POGO), parabolic flight on the C-9 aircraft, underwater environments including NASA s Extreme Environment Mission Operations (NEEMO) and the Neutral Buoyancy Lab (NBL), and in field analogs including Desert Research and Technology Studies (RATS), the Haughton Mars Project (HMP), and the JSC Rock Pile. Subjects performed level walking, incline/decline walking, running, shoveling, picking up and transferring rocks, kneeling/standing, and task boards. Lessons Learned Analogs: No single analog will properly simulate all aspects of the true partial-gravity environment. The POGO is an ideal environment from the standpoint that there are no time limits or significant volumetric constraints, but it does have several limitations. It allows only 2 translational degrees of freedom (DOF) and applies true partial-gravity offload only through the subject s center of gravity (CG). Also, when a subject is doing non-stationary tasks, significant overhead inertia from the lift column seems to have a negative impact on performance. Parabolic flight allows full translational and rotational DOF and applies offload to all parts of the body, but the simulation lasts less than 30 seconds. When this is coupled with the volumetric constraints of the plane, both task selection and data collection options are significantly limited. The underwater environments also allow all 6 DOF and allow off-loading to be applied throughout the body, but the data collection capabilities are limited to little more than subjective ratings. In addition, water drag negatively affects performance of tasks requiring dynamic motion. Field analogs provide the ability to simulate lunar terrain and more realistic mission-like objectives, but all of them operate at 1-g, so suited human performance testing generally must utilize a reduced-mass or "mockup" suit, depending on study objectives. In general, the ground-based overhead-suspension partial-gravity analogs like POGO allow the most diverse data collection methods possible while still simulating partial gravity. However, as currently designed, the POGO has significant limitations. Design of the Active Response Gravity Offload System (ARGOS) has begun and is focusing on adding full x,y,z translational DOF, improved offload accuracy, increased lift capacity, and active control of the x and y axes to minimize offload system inertia. Additionally, a new gimbal is being designed to reduce mass and inertia and to be able to work with different suits, as the current gimbal only supports suited testing with the Mark III Technology Demonstrator Suit (MKIII).

Norcross, Jason R.↗
DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 2. Quantitative Moisture Dynamics Estimation Model

Abstract The long‐term containment of high‐level radioactive waste in geological disposal repositories relies on Engineered Barrier Systems (EBS), with bentonite clay emerging as a candidate material due to its unique properties. Understanding moisture dynamics within bentonite buffers is crucial for EBS performance, as it directly influences the material's swelling capacity, thermal and hydraulic conductivity, mechanical properties, and long‐term evolution under complex thermal‐hydrological‐mechanical (THM) processes. This study develops an advanced Electrical Resistivity Tomography (ERT)‐based framework to quantitatively monitor moisture dynamics under THM conditions. Our framework extends the Waxman‐Smits model to incorporate the coupled effects of temperature, water content, fluid chemistry, and mechanical changes on bentonite's electrical properties. Utilizing HotBENT‐Lab data from our companion paper, which includes electrical conductivity, CT density, and thermocouple measurements, this study offers a novel methodological framework bridging different scales of the model. Our results show that the extended model can estimate water content from ERT data, capturing spatial and temporal variations in moisture distribution within bentonite columns. However, the model tends to overestimate water content compared to CT density‐derived measurements. We address this discrepancy by incorporating a simplified swelling effect model, which improves agreement between ERT and CT density‐based water content estimates. We also discuss model limitations, including simplified treatment of swelling and micropore effects, and propose a conceptual framework for transitioning from laboratory to field applications, addressing challenges such as parameter scalability, field validation methods, and integration of diverse data sources. This ERT‐based framework can potentially advance real‐world moisture monitoring of bentonite‐based EBS in nuclear waste repositories. Plain Language Summary Safely containing high‐level radioactive waste depends on barriers made from materials like bentonite clay, which is effective because it swells and seals in the waste. To ensure these barriers work well over time, it's important to understand how moisture moves through the clay. Our study developed a new method using ERT to monitor moisture levels in bentonite under conditions that mimic those in actual storage sites, including changes in temperature, water content, and mechanical stress. This study improved an existing model to better account for how these factors affect the clay, allowing us to create more accurate moisture maps. Initially, the proposed model overestimated the amount of water in the clay, but its accuracy was improved by factoring in how the clay swells when wet. This study also identified some limitations of the model and suggested ways to adapt it for use in real‐world waste storage sites. This new approach could lead to better monitoring and safety checks for nuclear waste storage systems, helping to ensure long‐term containment. Key Points This work develops an ERT‐based framework extending the Waxman‐Smits model to monitor bentonite moisture dynamics during coupled THM processes The extended model accurately estimates water content from Electrical Resistivity Tomography data, incorporating swelling effects to improve precision This work proposes a conceptual framework for transitioning from laboratory to field applications, advancing EBS monitoring in nuclear waste repositories

Chen, Hang↗
DOE OSTI2025

Leveraging data mining, active learning, and domain adaptation for efficient discovery of advanced oxygen evolution electrocatalysts

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study presents a multistage machine learning (ML) approach to streamline the discovery and optimization of complex multimetallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then, the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we demonstrate an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially benchmark in electrocatalysts research.

Science & Technology - Other Topics↗
NASA NTRSDate not supplied

Air Quality Forecasting at Sub-City Scale by Combining Models, Satellites, and Surface Measures

While there are a variety of sources for air quality information, no one source simultaneously allows for high accuracy, low bias, fine spatial resolution, wide spatial coverage, high temporal frequency, and the capability for near-term forecasting of air quality. Global models, like the NASA’s Goddard Earth Observing System -Composition Forecasting (GEOS-CF) model, provide global coverage and forecasting capabilities, but operate at relatively coarse spatial resolution and require ground-truthing with in-situ data. Polar-orbiting satellite data products, like those of the ESA TROPOspheric Monitoring Instrument (TROPOMI), provide higher-spatial-resolution remote sensing of atmospheric composition, but are limited by cloud cover and overpass times and report column-integrated quantities. Surface measurements, both from regulatory-grade monitors and low-cost networks, measure “nose-level” air quality, but may not represent concentration variability across large spatial domains, and (in the case of low-cost sensors) are subject to interference and biases. There exists a great potential to combine these diverse data sources together, using the strengths of some to offset the weaknesses of others to build a more comprehensive picture of air quality. This presentation will summarize results from ongoing efforts to produce such a combined forecast, with application case studies for surface-level Nitrogen Dioxide forecasting in several major US cities. Furthermore, we will examine the relative impacts and benefits of different data sources on the forecasting accuracy at different spatial and temporal scales. Finally, we will examine the potential for integrating low-cost sensors into such a system, both in terms of using these integrated air quality estimates as a baseline from which to calibrate networks of low-cost sensors in the field, and in terms of using dense networks of low-cost sensors to refine the spatial resolution of integrated air quality forecasts.

Air Quality↗
DOE OSTI2020

Generation of Synthetic Data for a Radiation Detection Algorithm Competition

This paper details the generation of synthetic radiation data using large-scale Monte Carlo transport models to evaluate radiation search detection algorithms. Modular 3-D Monte Carlo models spanning multiple city blocks were constructed, loosely based on downtown Knoxville, TN, containing buildings composed of multiple materials (brick, granite, and concrete), sidewalks, a four-lane road, side streets, parking lots, and grassy fields. Background and simulated source detector response calculations from these models were used to create synthetic list mode data sets for a 2"×4"×16" NaI(Tl) detector moving through a city street at a constant speed. For the background simulations, major isotopes were computed individually so that background composition and variability could be computed efficiently outside Monte Carlo. The source detector response included six simulated sources placed at 15 source locations. Detector response was developed to be periodic through the city street so that a detector path could begin at one end of the model and wrap around to the other. This framework allowed for the creation of diverse data sets, each with its own unique background and simulated source detector response. Synthetic data allows for high-quality labels, which are useful in developing data-driven radiation detection algorithms. This methodology was used to create synthetic data sets which were released as part of a public data competition to spur the development of new radiation detection algorithms for radiological search applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

From microbial diversity to functional potential using dimensionality reduction

The high dimensionality of microbial diversity data from ‘omics observations can be reduced using Machine Learning, with many recent studies showcasing ML utility for exploratory ecological feature finding and process prediction. Here, we compare the Self Organizing Map (SOM) dimensionality reduction method to the well-documented sample-based Principal Coordinate Analysis (PCoA) and taxa-based Weighted Gene Correlation Network Analysis (WGCNA) using near daily 16S rRNA gene amplicon sequencing data from the 2019 to 2020 MOSAiC International Arctic Drift Expedition. We then map k-means clustering outputs from each method to available metagenomes, extracting functionally distinct seasonal microbial ecotypes in the surface Arctic Ocean. Our results indicate the SOM method better represented expected seasonal transitions and identified a greater number of metabolically distinct functional groups than the more traditional PCoA ordination. Ultimately, we identified four community ecotypes with distinct taxonomic and functional cut-offs driven by seasonality, water mass, and substrate turnover, highlighting the importance of succession in functional diversity for the central Arctic Ocean. These results reinforce ML dimensionality reduction as a meaningful translator in the mining of historical amplicon datasets to address modern mechanistic questions and potentially provide ’omics informed ecotype diversity to leverage in mechanistic biogeochemical models.

Arctic Ocean↗
DOE OSTI2020

DPM: A deep learning PDE augmentation method with application to large-eddy simulation

A framework is introduced that leverages known physics to reduce overfitting in machine learning for scientific applications. The partial differential equation (PDE) that expresses the physics is augmented with a neural network that uses available data to learn a description of the corresponding unknown or unrepresented physics. Training within this combined system corrects for missing, unknown, or erroneously represented physics, including discretization errors associated with the PDE's numerical solution. For optimization of the network within the PDE, an adjoint PDE is solved to provide high-dimensional gradients, and a stochastic adjoint method (SAM) further accelerates training. Additionally, the approach is demonstrated for large-eddy simulation (LES) of turbulence. High-fidelity direct numerical simulations (DNS) of decaying isotropic turbulence provide the training data used to learn sub-filter-scale closures for the filtered Navier–Stokes equations. Out-of-sample comparisons show that the deep learning PDE method outperforms widely-used models, even for filter sizes so large that they become qualitatively incorrect. It also significantly outperforms the same neural network when a priori trained based on simple data mismatch, not accounting for the full PDE. Measures of discretization errors, which are well-known to be consequential in LES, point to the importance of the unified training formulation's design, which without modification corrects for them. For comparable accuracy, simulation runtime is significantly reduced. A relaxation of the typical discrete enforcement of the divergence-free constraint in the solver is also successful, instead allowing the DPM to approximately enforce incompressibility physics. Since the training loss function is not restricted to correspond directly to the closure to be learned, training can incorporate diverse data, including experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗