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DOE OSTI2025

Developing machine learning for heterogeneous catalysis with experimental and computational data

Machine learning techniques have emerged as a useful tool for identifying complex patterns and correlations in large datasets, such as associating catalyst performance to its physicochemical properties. In the heterogeneous catalysis communities, machine learning models have mostly been developed using high-throughput quantum chemistry calculations, with only a few case studies resulting in experimentally validated catalyst improvements. This limited success may be due to the use of simplified catalyst structures in computational studies and the lack of comprehensive experimental datasets. In this Review, we bring together studies integrating high-throughput approaches and machine learning for the advancement of solid heterogeneous catalysis, leveraging both experimental and computational data. We systematically analyze trends in the field, based on the descriptors used as model input and output; the materials, devices, or reactions investigated; the dataset size; and the overall achievements. Furthermore, for models reporting unitless R 2 values, we compare the performances based on these mentioned trends.

Computational chemistry↗

NASA NTRSDate not supplied

Localizing Earth Science: The NASA DEVELOP Model of Community Science & Engagement

NASA’s DEVELOP Program conducts rapid feasibility studies that apply Earth observations to address community priorities and needs and enable informed decision making. Part of NASA’s Applied Sciences’ Capacity Building Program, DEVELOP builds skills in both participants (students, recent graduates, and early/transitioning career professionals) who conduct projects on small teams, and partner organizations (state and local governments, federal agencies, non-profit and for-profit organizations, and international organizations) that work closely with DEVELOP to design the project. While only a subset of DEVELOP partner organizations are local municipalities or community-led non-profits, the DEVELOP model is an effective engagement tool and often used by NASA as an introduction for communities to engage in Earth science research and familiarization with satellite remote sensing. This presentation will highlight the DEVELOP model of co-production and community collaboration, lessons learned in partnering with local communities, and evaluation activities that look at the program’s reach and efforts.

Robert Cecil Byles↗

NASA NTRS2020

Natural Hazard Risk Assessments at the Global Scale

Since 1990, natural hazards have led to over 1.6 million fatalities globally, and economic losses are estimated at an average of around USD 260–310 billion per year. The scientific and policy communities recognise the need to reduce these risks. As a result, the last decade has seen a rapid development of global models for assessing risk from natural hazards at the global scale. In this paper, we review the scientific literature on natural hazard risk assessments at the global scale, and we specifically examine whether and how they have examined future projections of hazard, exposure, and/or vulnerability. In doing so, we examine similarities and differences between the approaches taken across the different hazards, and we identify potential ways in which different hazard communities can learn from each other. For example, there are a number of global risk studies focusing on hydrological, climatological, and meteorological hazards that have included future projections and disaster risk reduction measures (in the case of floods), whereas fewer exist in the peer-reviewed literature for global studies related to geological hazards. On the other hand, studies of earthquake and tsunami risk are now using stochastic modelling approaches to allow for a fully probabilistic assessment of risk, which could benefit the modelling of risk from other hazards. Finally, we discuss opportunities for learning from methods and approaches being developed and applied to assess natural hazard risks at more continental or regional scales. Through this paper, we hope to encourage further dialogue on knowledge sharing between disciplines and communities working on different hazards and risk and at different spatial scales.

Philip J. Ward↗

DOE OSTI2025

Stable Simulation of the Community Atmosphere Model Using Machine‐Learning Physical Parameterization Trained With Experience Replay

In recent years, machine learning (ML) models have been used to improve physical parameterizations of general circulation models (GCMs). A significant challenge of integrating ML models into GCMs is the online instability when they are coupled for long‐term simulation. We present a new strategy that demonstrates robust online stability when the physical parameterization package of an atmospheric GCM is replaced by a deep ML model. The method uses experience replay with a multistep training scheme of the ML model in which the model's own output at the previous time step is used in the training. Predicted physics tendencies in the replay buffer with the most recent errors in the training iterations are reused, making the ML model learn from its own errors. The training method reduces the gap between the offline and online environments of the ML model. The method is used to train the ML model as the physical parameterization of the Community Atmosphere Model (CAM5) with training data from the Multi‐scale Modeling Framework high resolution simulations. Three 6‐year online simulations of the CAM5 are carried out by using the ML physics package. The simulated spatial distributions of precipitation, surface temperature and zonally averaged atmospheric fields demonstrate overall better accuracy than that of the standard CAM5 and benchmark model even without the use of additional physical constraints or tuning. This work is the first to demonstrate a solution to address the online instability problem in climate modeling with ML physics by using experience replay.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

CORE-CM in The Greater Green River and Wind River Basins: Transforming and Advancing a National Coal Asset (Final Report)

The following document summarizes project results from “CORE-CM in the Greater Green River and Wind River Basins: Transforming and Advancing a National Coal Asset”. This project is part of the U.S. Department of Energy’s (“DOE”) National Energy Technology Laboratory’s (“NETL”) Carbon Ore, Rare Earth Elements, and Critical Minerals (CORE-CM) Initiative. This report concludes that the Greater Green River and Wind River Basins (GGRB-WRB) Area-of-Interest (AOI 9) is the ideal region for continued research and development in progressing the broader CORE-CM goals outlined by the DOE. Based upon the extensive analyses of technical, social, and community criteria, this report illustrates that the GGRB-WRB hosts numerous potential CORE-CM feedstocks (both coal- and non-coal based), diverse opportunities for utilizing existing industrial waste streams, ample infrastructure and industry to support new CORE-CM-focused technologies, and a highly motivated, well educated, and adaptable workforce to further develop the regional and national CORE-CM supply chain. Additionally, some potential solutions for technological gaps suggest that the GGRB-WRB's diverse resources can play a significant role in achieving the national goal of critical materials independence. With full community participation, meaningful involvement of regional Tribal Nations, and building upon the stakeholder engagement demonstrated here, the GGRB-WRB region presents a unique opportunity for advancing the CORE-CM Initiative. This project was designed to bring together coal-based communities and stakeholders from across the GGRB-WRB to advance new industries for CORE-CM resources. The University of Wyoming (UWyo) School of Energy Resources (SER) led a project team of experts from the Colorado Geological Survey (CGS), Colorado School of Mines (CSM), Los Alamos National Lab (LANL), and local community colleges. Input from basinal, regional, and national experts bolstered the coalition in order to advance the mission of DOE’s CORE-CM initiative and develop the domestic CORE-CM supply chain. Phase I of this project was designed to address the goal of developing and catalyzing economic growth, job creation, and technology innovation in the GGRB-WRB of Wyoming and Colorado, by increasing the supply of CORE-CM to manufacturers of non-fuel Carbon Based Products (CBP) and products reliant upon CM. The GGRB-WRB CORE-CM project worked toward providing benefit through several avenues of performance and research. • Develop a coalition team to achieve project objectives • Complete detailed assessments, including State-of-the-Art (SOTA) Data acquisition of potential CORE-CM materials across the AOI, and meaningfully contributes to DOE’s CORE-CM goals nationally. • Strategic planning for regional economic growth, job creation, and associated technology innovation around coal materials, including plans to maximize the development of potential CORE-CM resources and technology by creating regional public-private partnerships. • Define regional economic growth potential around existing strengths, energy infrastructure, business and industry, including planning for the leveraging of highly trained workforces, existing and novel coal technologies, and energy infrastructure in development of CORE-CM supply chains. • Develop a preliminary strategic plan for increasing the supply of CORE-CM materials to manufacturers of non-fuel Carbon Based Products (CBP) and products reliant upon CM, focusing on regional strengths that result in an emerging diversified CORE-CM economy. • Assemble a committed network of stakeholders and communities that learn about, accept, and grow new energy technologies within coal regions. Additionally, the project team significantly contributed to the CORE-CM Initiative’s national goals, through cross-regional scoping, collaborating with CORE-CM projects in other AOIs, and including parallel regional project experts. In addition to active inclusion and meaningful engagement and contribution to DOE-led working groups, the project team focused on engaging with regional communities including Tribal Nations, economic development groups, and regional government organizations. The project’s CORE-CM development and commercialization plan identified diverse CORECM feedstocks, potential routes towards integration with existing industries, methods for supply-chain development that leverage existing infrastructure and businesses considering the regional economy, identified entry barriers for incorporating traditional and new technologies in those supply chains, recognized opportunities for public-private partnerships to develop technology innovation centers, identified diverse workforces, and conducted stakeholder outreach and education to build a community of understanding on CORE-CM potential in the GGRB-WRB region. Detailed task descriptions can be found in each chapter.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Laboratory earthquake forecasting: A machine learning competition

Earthquake prediction, the long-sought holy grail of earthquake science, continues to confound Earth scientists. Could we make advances by crowdsourcing, drawing from the vast knowledge and creativity of the machine learning (ML) community? We used Google’s ML competition platform, Kaggle, to engage the worldwide ML community with a competition to develop and improve data analysis approaches on a forecasting problem that uses laboratory earthquake data. The competitors were tasked with predicting the time remaining before the next earthquake of successive laboratory quake events, based on only a small portion of the laboratory seismic data. The more than 4,500 participating teams created and shared more than 400 computer programs in openly accessible notebooks. Complementing the now well-known features of seismic data that map to fault criticality in the laboratory, the winning teams employed unexpected strategies based on rescaling failure times as a fraction of the seismic cycle and comparing input distribution of training and testing data. In addition to yielding scientific insights into fault processes in the laboratory and their relation with the evolution of the statistical properties of the associated seismic data, the competition serves as a pedagogical tool for teaching ML in geophysics. The approach may provide a model for other competitions in geosciences or other domains of study to help engage the ML community on problems of significance.

58 GEOSCIENCES↗

DOE OSTI2024

Reinforcement Learning to Enhance Optimal Operation of Resilient Community Energy Systems

This paper presents a novel model-free multi-agent Reinforcement Learning (RL) control method to enhance the resilience of community energy systems in island mode, which coordinates multiple objectives without the necessity of identifying system models that require expert knowledge. Specifically, a community-level coordinator agent is designed to allocate renewable energy resources among different buildings, and multiple building-level agents are developed to optimize load schedules based on limited energy resources and requirements of building loads and occupants’ comfort. In a two-day evaluation, our RL approach demonstrated a similar performance against MPC without requiring system models and formulation of optimization problems as required in MPC.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗

NASA NTRS2022

Tri-Agency Reliability Engineering Guidance: Post Mission Disposal and Extension Assessment

The Trilateral partners — the European Space Agency (ESA), Japan Aerospace Exploration Agency (JAXA), and National Aeronautics and Space Administration (NASA) and the United States Government (USG) in their execution of safe and successful missions, have a long-standing history of sustaining the shared space environment of operational Earth-Moon orbits with their global space-stewardship, or spacekeeping, of these areas. This has driven missions to limit the generation of new and long-lived debris, control debris releases, minimize accidental explosions and collisions, and ensure Post-Mission Disposal of space systems, so that the environment remains safe for future operations and explorations. Given the continued need for space systems to support global mandatory infrastructure and commercial enterprise, spacefarers are extending beyond the Trilateral partners, more and smaller satellites are being deployed, and current assets are being utilized much longer than expected. This is making space more congested than ever; therefore, the Trilateral partners are evaluating potential future debris mitigation strategies, evolving technology, developing on-orbit servicing capabilities, and advancing their abilities to assess disposal and mission extension plans. They are also sharing their lessons learned and identifying opportunities for future state-of-the-art advancements for current and future space enterprises. Sustaining the space environment cannot be ensured by any one agency or country. Thus, the Trilateral authors have shared their lessons learned, insights, and guidance, herein, on disposal and mission extension assessment strategies with the gratitude of each agency. As such, this document is not prescriptive, but was formulated to enhance value-and-risk-balanced operational decision-making, support policy refinement, and guide spacefaring partners beyond these agencies to assess their activities in space with safety and a global space-stewardship, or spacekeeping, in mind. This includes not only the disposal and mission extension assessment addressed herein, but also preserving space history, ensuring collaboration/interoperability of technology, supporting fellow operators without interfering, and the utilization of in-situ resources for the common benefit of humankind. It is the intention of the Trilateral partners that this document evolves based on community lessons learned and the introduction of new assessment methodologies. So, all readers are encouraged to share their insights with the authors from their own application of this guidance or other strategies to ensure each mission has a successful, safe, and judicious life and conclusion.

ESA↗

NASA NTRSDate not supplied

Green Propulsion : A NASA GSFC Assessment

In the ever-changing paradigm of efficient and capable spacecraft design, scientific missions continue pushing spacecraft subsystems to deliver effective solutions to meet challenging new mission/spacecraft applications. From an in-space storable liquid chemical propulsion perspective, monopropellant hydrazine is a dependable propellant. Bi-propellant architectures offer even superior performance, but add the complexity of a hypergolic fuel (hydrazine/ mono-methyl hydrazine) and oxidizer (Nitrogen Tetroxide/ mixed oxides of nitrogen) dual tank combination. These propulsion system designs (mono-propellant and bi-propellant) have high heritage, high propellant throughput qualified engines, widely tested material compatibility, qualified fluid delivery commercial-off-the-shelf components, known handling practices, and repeatable performance in successfully delivering on mission requirements. NASA and the broader propulsion community have historically selected hypergolic propellants for most mission applications. The space propulsion community has learned to successfully handle these highly toxic and hazardous materials, navigate the regulated use and the associated safety protocols, personnel protective equipment, and unique training standards – all requisite for loading spacecraft propulsion systems with hypergolic propellants. The question now arises as to what is next for in-space chemical propulsion? Is there an alternative, or even replacement, to the reliable hypergolic fluids, or propellant alternatives that promise increased mission benefits? With the evolution and proven advancements in innovative in-space green propellant technologies capable of delivering benefits to scientific missions, concern over the reliability and infusibility of this higher performing and safer to handle class of propellants is waning. As NASA science missions move forward with the potential flight infusion of green propulsion, NASA and the broader propulsion community are working to address remaining gaps in hardware development, reliability, performance, unique operational considerations, and risk mitigations for high value scientific assets.

Henry W. Mulkey↗

NASA NTRSDate not supplied

Metal Additive Manufacturing for Rocket Engines: Successes and Failures

NASA has been developing additive manufacturing (AM) for various technical and programmatic advantages for complex rocket engine and aerospace components. This maturation has focused on various AM processes, new alloys, characterizing material properties, developing standards, producing demonstrator parts, and integrating AM hardware in liquid rocket engines through test-fail-fix cycles, as well as application and dissemination of lessons learned of the AM lifecycle. The importance of proper AM processing was made evident in the failure of a Laser Powder Bed Fusion (L-PBF) copper-alloy combustion chamber during a hot-fire test due to a degraded material quality. The hot-fire test aimed to demonstrate high duty cycle under a risk-tolerant development project, where consequences of component failure would be minimal. However, the unintentional component failure emphasized the necessity of robust material characterization and rigorous process control procedures for the safe use of AM components in critical applications. This presentation provides an overview of the development failure, a discussion on the evaluation of the failed chamber and supplemental chambers produced at the same time, a representative material samples that included intentional build witness lines, and a summary of the key results and recommendations from the evaluations. NASA continues to approach AM processes and designs with a level of risk and acceptance of failures that is appropriate for the project objectives, with the overall goal of safe implementation of AM technology and transferring AM technology into commercial space applications. This presentation with provide critical awareness to the community lessons learned on proper implementation of AM.

L-PBF↗

NASA NTRSDate not supplied

Successes and Failures of Metal Additive Manufacturing for Rocket Engines

Additive Manufacturing↗

DOE OSTI2026

Pre-training Vision Models for the Classification of Alerts from Wide-field Time-domain Surveys

Modern wide-field time-domain surveys facilitate the study of transient, variable and moving phenomena by conducting image differencing and relaying alerts to their communities. Machine learning tools have been used on data from these surveys and their precursors for more than a decade, and convolutional neural networks (CNNs), which make predictions directly from input images, saw particularly broad adoption through the 2010s. Since then, continually rapid advances in computer vision have transformed the standard practices around using such models. It is now commonplace to use standardized architectures pre-trained on large corpora of everyday images (e.g., ImageNet). In contrast, time-domain astronomy studies still typically design custom CNN architectures and train them from scratch. Here, we explore the effects of adopting various pre-training regimens and standardized model architectures on the performance of alert classification. We find that the resulting models match or outperform a custom, specialized CNN like what is typically used for filtering alerts. Moreover, our results show that pre-training on galaxy images from Galaxy Zoo tends to yield better performance than pre-training on ImageNet or training from scratch. We observe that the design of standardized architectures are much better optimized than the custom CNN baseline, requiring significantly less time and memory for inference despite having more trainable parameters. On the eve of the Legacy Survey of Space and Time and other image-differencing surveys, these findings advocate for a paradigm shift in the creation of vision models for alerts, demonstrating that greater performance and efficiency, in time and in data, can be achieved by adopting the latest practices from the computer vision field.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Distributed Energy Resources as an Equity Asset: Lessons Learned from Deployments in Disadvantaged Communities

For an Energy System to be truly equitable, it should provide affordable and reliable energy services to disadvantaged and underserved populations. Disadvantaged communities often face a combination of economic, social, health, and environmental burdens and may be geographically isolated (e.g., rural communities), which systematically limits their opportunity to fully participate in aspects of economic, social, and civic life.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

An Automatic Learning Framework for Smart Residential Communities

Predictability has been foundational to matching supply and demand in the day-to-day operation of the electric power system. Demand predictability is eroding because of the increased use of renewable energy resources and more sophisticated loads, such as electric vehicles and smart appliances. In this paper, an automatic software framework is described which can be used for load forecasting in smart communities. A time-varying clustering-based Markov chain approach is used to predict the energy consumption of residential buildings in a smart community. The training data is based on 1-minute meter data of occupied homes over one month. The data points are first clustered based on the energy consumption and the time of the day. Then, the original data is converted using the Centroids of the clusters. A time-varying Markov chain is subsequently trained to model the energy consumption behavior of residents for each home using the transformed data. The trained model is shown to successfully predict load in 5-minute intervals over a 24 hours period.

Zandi, Helia↗

DOE OSTI2022

Optimism is not a strategy: A white paper on how to give IFE a fighting chance to be real

With NIF shot N210808, we now have an existence proof of ignition (i.e. Lawson-like criteria exceeded and capsule gain well exceeding unity) in the laboratory and it has generated renewed interest in IFE. However, it is important to recognize that ignition on the NIF has been much more difficult than what was originally envisioned. Moreover, the design for the target that actually obtained burning plasma (Kritcher, Young, Robey, et al., Nature Phys. 2022; Zylstra, Hurricane, Callahan, et al., Nature, 601, 542, 2022) and ignition conditions is much different than the high gain design originally planned in the National Ignition Campaign (NIC; e.g. Lindl, Phys. Plasmas, 2, 3933, 1995; Lindl, Amendt, Berger, et al., Phys. Plasmas, 11, 339, 2004). In order to avoid squandering time and resources, the IFE community must learn the lessons of what happened on the NIF over the past decade.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Envisioning urban environments resilient to vector-borne diseases: a protocol to study dengue in Vietnam

Transmitted primarily by Aedes aegypti (Ae. aegypti) and Aedes albopictus (Ae. albopictus), arboviral diseases pose a major global public health threat. Dengue, chikungunya, and zika are increasingly prevalent in Southeast Asia. Among other arboviruses, dengue and zika are becoming more common in Central and South America. Given human encroachment into previously uninhabited, often deforested areas, to provide new housing in regions of population expansion, conceptualizing built urban environments in a novel way is urgently needed to safeguard against the growing climate change-driven threat of vector-borne diseases. By understanding the spread from a One Health perspective, enhanced control and prevention can be achieved. This is particularly important considering that climate change is likely to significantly impact the persistence of ponded water where mosquitoes breed due to increasing temperature and shifting rainfall patterns with regard to magnitude, duration, frequency, and season. Models can incorporate aquatic mosquito stages and adult spatial dynamics when habitats are heterogeneously available, thereby including dispersal and susceptible-exposed-infected-recovered (SEIR) epidemiology. Coupled with human population distribution (density, locations), atmospheric conditions (air temperature, precipitation), and hydrological conditions (soil moisture distribution, ponding persistence in topographic depressions), modeling has improved predictive ability for infection rates. However, it has not informed interventional approaches from an urban environment perspective which considers the role of ponds/lakes that support green spaces, the density of population that enables rapid spread of disease, and varying micro-habitats for various mosquito stages under climate change. Here, for an example of dengue in Vietnam, a preventive and predictive approach to design resilient urban environments is proposed, which uses data from rapidly expanding metropolitan communities to learn continually. This protocol deploys computational approaches including simulation and machine learning/artificial intelligence, underpinned by surveillance and medical data for validation and adaptive learning. Its application may best inform urban planning in low-middle income countries in tropical zones where arboviral pathogens are prevalent.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2007

Use of Remote Sensing for Decision Support in Africa

Over the past 30 years, the scientific community has learned a great deal about the Earth as an integrated system. Much of this research has been enabled by the development of remote sensing technologies and their operation from space. Decision makers in many nations have begun to make use of remote sensing data for resource management, policy making, and sustainable development planning. This paper makes an attempt to provide a survey of the current state of the requirements and use of remote sensing for sustainable development in Africa. This activity has shown that there are not many climate data ready decision support tools already functioning in Africa. There are, however, endusers with known requirements who could benefit from remote sensing data.

Policelli, Frederick S.↗

NASA NTRS2012

SOFIA: Flying the Telescope

The Stratospheric Observatory For Infrared Astronomy (SOFIA) is an international cooperative development and operations program between the United States National Aeronautics and Space Administration (NASA) and the German Space Agency, DLR (Deutsches Zentrum fuer Luft-und Raumfahrt). SOFIA is a 2.5 meter, optical/infrared/sub-millimeter telescope mounted in a Boeing model 747SP-21 aircraft and will be used for many basic astronomical observations performed at stratospheric altitudes. It will accommodate installation of different focal plane instruments with in-flight accessibility provided by investigators selected from the international science community. The Facility operational lifetime is planned to be greater than 20 years. This presentation will present the results of developmental testing of SOFIA, including analysis, envelope expansion and the first operational mission. It will describe a brief history of open cavities in flight, how NASA designed and tested SOFIAs cavity, as well as flight test results. It will focus on how the test team achieved key milestones by systematically and efficiently reducing the number of test points to only those absolutely necessary to achieve mission requirements, thereby meeting all requirements and saving the potential loss of program funding. Finally, it will showcase examples of the observatory in action and the first operational mission of the observatory, illustrating the usefulness of the system to the international scientific community. Lessons learned on how to whittle a mountain of test points into a manageable sum will be presented at the conclusion.

Asher, Troy↗