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Automatic mathematical modeling for real time simulation system

A methodology for automatic mathematical modeling and generating simulation models is described. The models will be verified by running in a test environment using standard profiles with the results compared against known results. The major objective is to create a user friendly environment for engineers to design, maintain, and verify their model and also automatically convert the mathematical model into conventional code for conventional computation. A demonstration program was designed for modeling the Space Shuttle Main Engine Simulation. It is written in LISP and MACSYMA and runs on a Symbolic 3670 Lisp Machine. The program provides a very friendly and well organized environment for engineers to build a knowledge base for base equations and general information. It contains an initial set of component process elements for the Space Shuttle Main Engine Simulation and a questionnaire that allows the engineer to answer a set of questions to specify a particular model. The system is then able to automatically generate the model and FORTRAN code. The future goal which is under construction is to download the FORTRAN code to VAX/VMS system for conventional computation. The SSME mathematical model will be verified in a test environment and the solution compared with the real data profile. The use of artificial intelligence techniques has shown that the process of the simulation modeling can be simplified.

Wang, Caroline↗

Lunar Payloads to Constrain Exospheric Water through the NASA M-STAR program

Our understanding of water cycles on the Moon has significantly enhanced recent observations by Chang E-5, Lunar Prospector, and Chandrayaan-1 missions indicating the existence of an active water cycle on the Moon. In a new partnership between Delaware State University (DSU) and NASA Goddard Space Flight Center, enabled through the NASA’s M-STAR (MUREP Space Technology Artemis Research) program, we are developing low mass and power lunar rover payloads to enable long-duration human exploration missions. Payload technologies include wavelength modulation absorption spectroscopy to simultaneously detect water (H16OH) and isotopes (H16OD) in the (6700 nm) mid-infrared region using a closed path in compact Herriot cell optical design and wavelength modulation spectroscopy, and (2) Laser-induced breakdown spectroscopy (LIBS) to simultaneously detect and correlate water isotopes with characteristics elemental composition of lunar regolith. Due to the airless atmosphere of the Moon, we will utilize Artificial intelligence (AI) and Machine learning (ML) approaches to discriminate spectral interference with instrument drifts and correlate mid-IR trace gas profile with LIBS spectral information. This partnership will initiate a STEM engagement space program, e.g., Lander and CubeSat payload technology development for students and the next-generation NASA workforce for future lunar and Mars missions. DSU, a Historically Black University, prides itself in its proven excellence in teaching and research. It enrolls a diverse population of students (~5000) traditionally underrepresented in STEM disciplines. DSU has established itself at the forefront of optics and photonics research that transcends multidisciplinary fields of earth sciences, environmental, defense, and biomedical sensing applications.

water cycles↗

High School Citizen Scientists Use AI/ML to Predict Intra-Ocular Pressure From Gene Expression Data for Spaceflown Mice

Artificial Intelligence (AI) and Machine Learning (ML) have increasingly become pivotal in biological and biomedical research, largely due to the culture of open data sharing and its associated benefits. The methodologies inherent in AI/ML are particularly adept at identifying and forecasting biological phenotypes from the vast amounts of data generated by next-generation sequencing technologies. These techniques offer substantial promise for advancing research in space biosciences and for the development of automated systems for monitoring space health. Nevertheless, there are crucial aspects to consider when training, validating, and testing machine learning models in both biological research and clinical contexts. It is essential that Open Science principles, including data sharing and the availability of open-source code, are complemented by high-quality, publicly accessible training resources. These resources should focus on best practices and include modules based on real-world scientific cases and data to ensure that future AI/ML practitioners gain practical experience with genuine problems. Addressing this knowledge gap, we have designed, developed, and delivered both interactive and self-paced training programs for citizen scientists worldwide, enabling them to utilize AI/ML for space biology research. This initiative was made possible through generous funding from a Transformation to Open Science Training grant. The interactive training sessions, conducted this summer, utilized AI/ML techniques to analyze data from the Open Science Data Repository, specifically targeting the effects of spaceflight on ocular structure and function. The dataset OSD-583, from the Rodent Research 9 mission, provides experimental data detailing the ocular responses of mice subjected to a 35-day spaceflight, compared with ground control counterparts. Using OSD-583 as observational data, our summer training participants applied AI/ML methods to predict intraocular pressure from RNA-seq data and identify the genes most predictive of the observed responses. Further analysis through pathway enrichment and gene set enrichment revealed that these genes are involved in molecular and cellular processes contributing to retinal degeneration.

James Casaletto↗

Public Reference Data for Megawatt-Scale Hydrogen Electrolysis - NLR Historical Wind

The U.S. Department of Energy and the National Laboratory of the Rockies (NLR) demonstrate hydrogen electrolysis from variable sources, hydrogen compression and storage, and hydrogen fuel cell power production using megawatt-scale equipment at NLR’s Flatirons Campus as part of the Advanced Research on Integrated Energy Systems (ARIES) initiative. This dataset represents part of that effort and is intended for academic, national laboratory, industrial, and other stakeholders to plan, design, and validate models of megawatt-scale hydrogen technologies and diverse energy infrastructure nationwide. These data provide a baseline for how existing hydrogen electrolysis technologies perform when coupled with various energy technologies. Future datasets will demonstrate how existing hydrogen fuel cell technologies can provide controllable, dispatchable, and variable power output for artificial intelligence (AI) data centers and other variable loads. This dataset entry describes hydrogen production by conducting a statistical analysis of historical wind data over a five-year period (2020-2025) from a single 1.5MW turbine manufactured by General Electric (GE) located at NLR’s Flatirons Campus, to generate an experimental test profile that was deployed on a 1.25-MW proton exchange membrane type MC250 electrolyzer system manufactured by Nel Hydrogen . [1] While the electrolyzer balance-of-plant supports up to 2.5 MW of electrolysis, NLR only has a single 1.25-MW electrolysis stack. The historical wind data provided several metrics, however, the analysis particularly focused on the measured power output by the wind turbine. The power output time series of data for each day was categorized by total energy generation and standard deviation, and the day that represented the highest combination of these two metrics was chosen – December 25th, 2022. This process was then repeated for a moving four-hour window within this day to identify the most statistically variable period. Finally, this four-hour period was scaled by 65% to match the 1.25 MW electrolyzer. The electrolysis system controls hydrogen production by varying DC current applied to the stack, from a maximum of 3000 A to a minimum safe operation of 300 A, or 10%. Because the current – voltage characteristic changes as the stack ages and efficiency degrades, the actual minimum safe operating power changes over time. The historical wind profiles were translated from power (kilowatts) to current (amperes) using a curve fit with calibration data and sent to the electrolyzer power supply at 1 Hz frequency. For more details on the statistical analysis process, see the presentation labeled “ Public Reference Data for Megawatt-Scale Hydrogen Electrolysis” provided with each data entry. These datasets report relevant hydrogen balance-of-plant and system data, all captured at 1 Hz, including hydrogen mass production measured with an Emerson Coriolis flow meter. Each .zip file represents a single wind turbine electrolysis experiment and is formatted as follows: {technology}_{scaling factor}-{electrolyzer ramp rate in amperes/second} For instance, “wind-GE1.5MW_0.65-400.zip” represents the hour-long experiment using historical data from the wind-GE1.5MW turbine, scaled to 65%, with the electrolyzer power supply set to a maximum ramp rate (gain and slew) of 400 A/s. Each .zip folder contains the following files: A .csv file containing raw data An .xlsx file explaining all the fields in the raw data. A .png plot showing the time series of hydrogen production, electrolysis power consumption, and wind power input. A PDF file detailing the historical wind data statistical analysis used to generate the wind profile. An experiment labeled “characterization_200.zip” demonstrates the MC250 electrolyzer steady-state response with 30-minute load steps for a total duration of 5 hours. Finally, a .csv file is provided with all simulated wind experiments combined into one dataset labeled "combined_historical_wind_experiments.csv". NLR also built an AI/machine-learning predictive model based on these datasets. The model ingests the electrolyzer current command in amperes, as well as various pressures and temperatures across the system, and predicts hydrogen output in kilograms per hour. The complete model can be found at https://huggingface.co/NatLabRockies/ptmelt-hydrogen-electrolysis [1] nelhydrogen.com/product/mc-series-electrolyser .

08 HYDROGEN↗

MSD CoP Webinar: AI and Extreme Events - Overcoming Data Challenges for Improved Characterization of Climate Extremes

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Abstract: Artificial Intelligence (AI) models require large volumes of data for training and testing. Data requirements present challenges for using AI to explore extreme events with limited observational data. This webinar will showcase two innovative methods developed by part of the European Climate Intelligence (CLINT) project to overcome data challenges and harness AI to improve our understanding of climate extremes. Dr. Ascenso will present his research on data augmentation methods to improve estimates of tropical cyclones using satellite data. His presentation will review established methods for data augmentation and explore opportunities and challenges for using generative AI to generate images of extreme, life-threatening tropical cyclones. Next, Dr. Plesiat will present his research on deep learning techniques to overcome limited observational data sets. His presentation will illustrate deep learning methods to develop AI reconstructions of four climate indices across Europe. Presenters : Dr. Guido Ascenso (post-doctoral researcher, Politecnico di Milano); Dr. Étienne Plésiat (German Climate Computing Centre - DKRZ) Moderator(s): Stefano Galelli (MSD CoP WG Co-Lead), David Gold (MSD CoP WG Co-Lead), Jillian Sturtevant (MSD CoP WG Communications Officer), Matteo Giuliani (Politecnico di Milano, MSD CoP WG Member, Moderator and Organizer) This webinar was held on: October 11, 2024 from 11AM - 1PM ET

AI↗

Evaluating Acoustic vs. AI-Based Satellite Leak Detection in Aging US Water Infrastructure: A Cost and Energy Savings Analysis

The aging water distribution system in the United States, constructed mainly during the 1970s with some pipes dating back 125 years, is experiencing significant deterioration leading to substantial water losses. Along with the potential for water loss savings, improvements in the distribution system by using leak detection technologies can create net energy and cost savings. In this work, a new framework has been presented to calculate the economic level of leakage within water supply and distribution systems for two primary leak detection technologies (acoustic vs. satellite). In this work, a new framework is presented to calculate the economic level of leakage (ELL) within water supply and distribution systems to support smart infrastructure in smart cities. A case study focused using water audit data from Atlanta, Georgia, compared the costs of two leak mitigation technologies: conventional acoustic leak detection and artificial intelligence–assisted satellite leak detection technology, which employs machine learning algorithms to identify potential leak signatures from satellite imagery. The ELL results revealed that conducting one survey would be optimum for an acoustic survey, whereas the method suggested that it would be expensive to utilize satellite-based leak detection technology. However, results for cumulative financial analysis over a 3-year period for both technologies revealed both to be economically favorable with conventional acoustic leak detection technology generating higher net economic benefits of USD 2.4 million, surpassing satellite detection by 50%. A broader national analysis was conducted to explore the potential benefits of US water infrastructure mirroring the exemplary conditions of Germany and The Netherlands. Achieving similar infrastructure leakage index (ILI) values could result in annual cost savings of $\$4$–$\$4.8$ billion and primary energy savings of 1.6–1.9 TWh. These results demonstrate the value of combining economic modeling with advanced leak detection technologies to support sustainable, cost-efficient water infrastructure strategies in urban environments, contributing to more sustainable smart living outcomes.

acoustic leak detection↗

Improving Text Classification with Large Language Model-Based Data Augmentation

Large Language Models (LLMs) such as ChatGPT possess advanced capabilities in understanding and generating text. These capabilities enable ChatGPT to create text based on specific instructions, which can serve as augmented data for text classification tasks. Previous studies have approached data augmentation (DA) by either rewriting the existing dataset with ChatGPT or generating entirely new data from scratch. However, it is unclear which method is better without comparing their effectiveness. This study investigates the application of both methods to two datasets: a general-topic dataset (Reuters news data) and a domain-specific dataset (Mitigation dataset). Our findings indicate that: 1. ChatGPT generated new data consistently enhanced model’s classification results for both datasets. 2. Generating new data generally outperforms rewriting existing data, though crafting the prompts carefully is crucial to extract the most valuable information from ChatGPT, particularly for domain-specific data. 3. The augmentation data size affects the effectiveness of DA; however, we observed a plateau after incorporating 10 samples. 4. Combining the rewritten sample with new generated sample can potentially further improve the model’s performance.

97 MATHEMATICS AND COMPUTING↗

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient, and thermal conductivity, which are further complicated by the presence of defects. This review explores how artificial intelligence (AI) and machine learning (ML) are transforming thermoelectric materials design. Advanced ML approaches including deep neural networks, graph-based models, and transformer architectures, integrated with high-throughput simulations and growing databases, effectively capture structure-property relationships in a complex multiscale defect space and overcome the “curse of dimensionality”. This review discusses AI-enhanced defect engineering strategies such as composition optimization, entropy and dislocation engineering, and grain boundary design, along with emerging inverse design techniques for generating materials with targeted properties. Finally, it outlines future opportunities in novel physics mechanisms and sustainability, highlighting the critical role of AI in accelerating the discovery of thermoelectric materials.

36 MATERIALS SCIENCE↗

Data Integration and Visualization for Enhanced Resilience and Sustainability in Hydropower (DIVERS-H)

U.S. hydropower plants face potential threats from shrinking water supply, rising demands, and warmer stream temperatures from various causes. Power plant owners, operators, and regulators require new tools to take advantage of and interpret the diverse range of scientific data being produced by both observational methods (for example, satellite, radar, stream gauges) and computer modeling methods that evaluate and predict how earth's dynamic systems (atmosphere, oceans, land surface, and sea ice) are changing and interacting. Combining datasets such as these with AI-based analyses introduces a novel decision support system to help users anticipate and address potential impacts on power generation stations. This new technology has been named DIVERS-H for "Data Integration and Visualization for Enhanced Resilience and Sustainability in Hydropower." In Phase I, technical feasibility was established with the development and demonstration of all the new technologies that are required. Most notably, DIVERS-H will use new artificial intelligence (AI) methods to capture the complex dynamics of water availability, demand, and environmental changes. In addition, new data management software was developed, and a prototype user interface was implemented as the precursor to a full scale decision support system. With technical research complete, the project focus now shifts to development of a commercial software product to provide users with actionable insight into water availability and the risk/resilience of critical systems at their locations of interest. Although DIVER-H was originally conceived as a tool for hydroelectric power applications, the same underlying technology can be readily applied to other water-consuming systems including coal, natural gas, oil, and nuclear power plants.

Chaudhary, Aashish [Kitware, Inc., Clifton Park, N↗

Deviser - An AI planner for spacecraft operations

The 'Deviser III' automated spacecraft mission planner prototype can plan complete Voyager spacecraft operational sequences consisting of over 100 data capture goals, working 10-50 times faster than a human analyst. The planner generates a loop-free network of actions and events resembling a program evaluation and review technique chart. Actions, events, and inferences are the building blocks from which plans are assembled. It is noted that, for a very large spacecraft mission plan, the backtracking through remembered decision trees entailed by this artificial intelligence system can consume megabite quantities of computer memory.

Vere, S. A.↗

Challenges in building intelligent systems for space mission operations

The purpose here is to provide a top-level look at the stewardship functions performed in space operations, and to identify the major issues and challenges that must be addressed to build intelligent systems that can realistically support operations functions. The focus is on decision support activities involving monitoring, state assessment, goal generation, plan generation, and plan execution. The bottom line is that problem solving in the space operations domain is a very complex process. A variety of knowledge constructs, representations, and reasoning processes are necessary to support effective human problem solving. Emulating these kinds of capabilities in intelligent systems offers major technical challenges that the artificial intelligence community is only beginning to address.

Hartman, Wayne↗

Global tuning of hadronic interaction models with accelerator-based and astroparticle data

In high-energy and astroparticle physics, event generators play an essential role, even in the simplest data analyses. As analysis techniques become more sophisticated, e.g. based on deep neural networks, their correct description of the observed event characteristics becomes even more important. Physical processes occurring in hadronic collisions are simulated within a Monte Carlo framework. A major challenge is the modeling of hadron dynamics at low momentum transfer, which includes the initial and final phases of every hadronic collision. QCD-inspired phenomenological models used for these phases cannot guarantee completeness or correctness over the full phase space. These models usually include parameters which must be tuned to suitable experimental data. Until now, event generators have been developed and tuned mainly on the basis of data from high-energy physics experiments at accelerators. The wealth of data available from the latest generation of astroparticle experiments has not yet been fully exploited, and in many cases is not satisfactorily described. Both kinds of data sets are complementary as astroparticle experiments provide sensitivity especially to hadrons produced nearly parallel to the collision axis and cover center-of-mass energies up to several hundred TeV, well beyond those reached at colliders so far. In this report, we provide an overview of state-of-the-art event generators and their tuning, including the most relevant inputs from high-energy accelerator and astroparticle experiments. We present a road map that shows, for the first time, how the unified tuning of event generators with accelerator-based and astroparticle data can be performed.

Albrecht, J. [Ruhr U., Bochum, RAPP Ctr.; Ruhr U.,↗

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↗

Living Color Frame System: PC graphics tool for data visualization

Living Color Frame System (LCFS) is a personal computer software tool for generating real-time graphics applications. It is highly applicable for a wide range of data visualization in virtual environment applications. Engineers often use computer graphics to enhance the interpretation of data under observation. These graphics become more complicated when 'run time' animations are required, such as found in many typical modern artificial intelligence and expert systems. Living Color Frame System solves many of these real-time graphics problems.

Truong, Long V.↗

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗

NASA’s Advance Information Systems Technology (AIST) Program

NASA’s Earth Science Technology Office (ESTO) develops early-stage technologies to enhance scientific understanding. ESTO’s technologies can be reliably and confidently applied to a broad range of science measurements and missions, as well as facilitate practical applications to benefit society at large. As the lead technology office within the Earth Science Division of the NASA Science Mission Directorate, ESTO is focused on the technological challenges inherent to space-based investigations of our planet's dynamic, interrelated systems. Through flexible, science-driven technology strategies and a competitive selection process, ESTO-funded technologies have supported numerous Earth science missions as well as commercial applications. From next generation sensors and instruments to communication and information systems, ESTO technologies enable many NASA missions and data services. The Advanced Information Systems Technology (AIST) Program is one focal area of ESTO. AIST innovates information system technologies that enable the development of new observing systems as well as agile science investigations through data analytics and artificial intelligence tools and algorithms. AIST utilizes an end-to-end development approach with the goal of infusing mature technologies into future missions, measurements, and analysis. One thrust of AIST is data exploitation and analysis using an analytic center framework to make observational data and model output more accessible and usable to scientists conducting specific investigations as well as to extract higher-level science content and information from the data. The framework accelerates scientific discovery by harmonizing the data, tools, and computational resources. NASA’s upcoming Surface, Biology and Geology (SBG) mission is one such mission whose data architecture will leverage many of the technologies developed through the AIST program. This talk will highlight current and future program development goals.

Laura Rogers↗

Early Research in Load-Following Management for HPC-Nuclear Integration

With the rising demand for high performance computing (HPC) and artificial intelligence (AI) systems, maintaining a stable and efficient power supply is increasingly critical. The HPC team at Idaho National Laboratory is spearheading efforts to seamlessly integrate HPC systems with nuclear reactors. This lightning talk explores one early strategy for managing power fluctuations using software-defined controls. To effectively harness nuclear reactors for power generation, control mechanisms are essential to address the slow load-following capabilities of reactors, which are typically around 5% per minute. While this rate is sufficient for many uses, large HPC systems can experience rapid power consumption changes by tens of megawatts when jobs start or stop running. A reactor could overproduce power and match the peak power rating for the HPC system, however when the system is not running a job or a job unexpectedly stops, the load-following of the system would be affected leading to power being wasted and the likelihood of power transient occurrences increases. Controlling the increase or decrease of power consumption on these systems at the same rate as the load-following of reactors is one piece of the puzzle to properly utilizing nuclear reactors as a power source for HPC systems.

97 - MATHEMATICS AND COMPUTING↗