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DOE OSTI2025

Web-Based Tools for Data-Informed Remedy Optimization: Software Theory and User Guide

This report documents the development and application of two web-based decision-support tools for pump-and-treat (P&T) groundwater remediation systems: PTOLEMY (Pump-and-Treat Optimized Location Evaluation to Maximize Yields) and OPTIMA (Optimization for Pump-and-Treat Implementation, Management, & Assessment). These tools enhance remedy design and management by leveraging advanced computational methods – specifically deep learning and multi-objective optimization – within a user-friendly platform. By integrating data-driven models with established hydrogeological knowledge, PTOLEMY and OPTIMA enable more efficient evaluation of well placement and operational strategies, helping site managers balance multiple remediation objectives under complex conditions. Both tools are implemented as modules within the SOCRATES (Suite Of Comprehensive Rapid Analysis Tools for Environmental Sites) web platform, which provides data access, visualization, and analytics to support remedy optimization across sites in the U.S. Department of Energy Office of Environmental Management complex. PTOLEMY is a rapid screening module designed to identify promising locations for new extraction wells. It employs a multi-channel three-dimensional convolutional neural network (MC3D-CNN) trained on high-fidelity simulation data to predict the relative performance (in terms of contaminant mass recovery) of potential well sites. Through an interactive web interface, PTOLEMY visualizes the probability of high performance across a site, highlighting areas where an extraction well is likely to yield above-threshold contaminant removal over a multi-year period. PTOLEMY’s map-based displays and exportable results support transparent communication of screening analyses. By focusing attention on the most favorable candidate locations, the tool augments traditional engineering judgment and physics-based modeling, providing a data informed basis for subsequent detailed evaluations. OPTIMA is a multi objective optimization module designed to find wellfield layouts and operating schedules that meet various cleanup goals. It quickly evaluates thousands of candidate setups – combinations of well locations, timing, and rates – and returns a small set of best trade-off options for comparison. At its core, OPTIMA uses a U-Net-based surrogate model – a deep-learning emulator of a groundwater flow and transport simulator – to dramatically accelerate scenario evaluations. Coupling this fast surrogate with the NSGA-II (Non-dominated Sorting Genetic Algorithm II) evolutionary algorithm, OPTIMA explores a wide decision space of well locations and schedules to identify Pareto-optimal solutions that trade off key objectives (e.g., minimizing cleanup time, maximizing contaminant mass removal, and minimizing plume extent). The tool outputs a family of optimal configurations and visualizes their trade-offs (Pareto frontiers of cleanup metrics and maps of optimized well placements). Site managers can use these results to understand the range of viable strategies and to select candidate designs for more detailed verification. OPTIMA is currently under active development and not yet fully released; this guide provides early documentation to support planning and gather user feedback.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

A Perspective on Traditional and Data Driven Electrochemical Modeling and Analysis

To understand the behavior of electrochemical systems, we need to reduce the dimensionality of the measured current-voltage-time (I-V-t) data by fitting models, thus enabling us to analyze and compare the governing physics. Traditionally, the process for this is an 'expert first' approach: defining the model and its explicit assumptions based on inductive reasoning or empirical observation, fitting small portions of the I-V-t data where assumptions are most valid or carefully designing experiments to enforce key assumptions, and then interpreting the model parameters. However, modern data-driven methods enable a new paradigm: a 'data first' approach, where the latent behaviors governing the system's measured response are identified directly using machine-learning models that optimize both model structure and parameters from the I-V-t data, guaranteeing that the learned model explains as much of the observed system response as possible. After model identification, the model can then be interrogated by an expert to connect observed behaviors with underlying physics. This talk will review several different types of electrochemical analysis (electrochemical impedance, differential voltage-capacity, electrochemical kinetics) and compare the traditional and data-driven methods for analyzing the data.

42 ENGINEERING↗

DOE OSTI2026

Resilience Through Data-Driven, Intelligent Designed Control: A Formal Methods Approach

The PNNL and GTRI team developed a strategy to integrate temporal logic rule specification for detection of cyber-intrusion in the source code and control algorithms of CPS using advanced cyber-data. The GTRI team utilized its capabilities in rule synthesis and temporal logic specifications for software assurance and verification to detect and predict impact of cyber-intrusions and malware in the computational and control algorithms of cyber-physical systems. The team also developed a testing and verification approach that could be used to validate the suggested approach against a realistic use-case CPS showcasing improvements in system impact prediction performance. Temporal logic offers a compact expression of events in absolute and relative time and has a formalized translation to state machines. As such, temporal logic rules can feasibly be synthesized to any system as a rule engine, with the process being formally verified to be correct. The goal here is to utilize temporal logic rules to detect cyber-attacks and manipulations in the computational algorithms and provide real-time software assurance and verification guarantees.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Predicting Li-Ion Battery Capacity Fade Using Early-Life Data and a Hybrid Data-Driven Gaussian Process-Bayesian Regression Approach

Accurately predicting Li-ion battery capacity trajectories using early-life data can dramatically improve battery-life understandings and be used to rapidly evaluate design/cost/performance trade-offs when developing new battery materials. Accurate early-life predictions enable researchers to quickly iterate over cell designs and material precursor properties without consistently cycling cells to failure. To this end, we present a toolbox that uses a combined Gaussian Process and Bayesian regression approach that capitalizes on signals other than just capacity (e.g., dQ/dV, voltage drops) to rapidly predict capacity-fade trajectories. The prediction tool uses Bayesian regression to fit functional forms, e.g., power law, sigmoids, etc., to predict capacity-fade dynamics. By fitting functional forms, the capacity fade can be interrogated at any point in the future, allowing for early cell-failure prediction. Additionally, Bayesian regression allows for accurate uncertainty estimates that account for cell-to-cell variability (aleatoric uncertainty) and the lack of observation data (epistemic uncertainty). By only using early cycle data to predict the capacity fade trajectory, uncertainty bounds at end-of-life can be extremely large. The large uncertainty bounds are further exacerbated because there is no systematic way to define the prior distribution of the functional forms' parameters. We improve our the predicted trajectory confidence interval of our predicted trajectory using two methods. First, we shows that a small amount of held-out cycling data is sufficientuse some train cells, that have been cycled to failure to derive information regarding the appropriate prior distributions for the functional forms' parameters of the functional form, effectively leading to data-driven priors.. We propose constructing the data-driven priors by first running a Bayesian regression starting with uninformed priors to generate intermediate cell-specific posterior parameter distributions. These posterior distributions are combined using a Ggaussian mixture model for each parameter to create the data-driven priors. These mixture models serve as the data-driven prior distributions for the parameters for. Second, we derive multiple features, e.g., C_dchg 0.5 DoD 0.5, log (|mean(dQ/dV_(w_3-w_0 ) (V)|), etc., from the train cellsheld-out cycling data, identify which the features are that best predicting capacity at early/mid-life cycles, and then create Ggaussian process regression models that are used for predicting capacity at early/mid-life cycles for the test cells (see blue dots with error bars in Fig 1b). Finally, these predicted data-points are used in addition to the actual early cycle data capacity fade to construct the Bayesian regression trajectory for the test cell s. Notably. We note that these two methods are complementary and can be combined with each other. We evaluate the performance of our proposed method on an testing open-source dataset from Iowa State University and Iowa Lakes Community College (ISU-ILCC). This dataset comprises of 251 nickel-manganese-cobalt/graphite Lithium-ion cells that are cycled under 63 different conditions. We compute the mean average percentage error (MAPE) and negative log predictive density (NLPD) to quantify the efficacy of our method. Our initial findings suggest that, when only few observations are available, for test cells, when using only Bayesian regression with uninformed priors, a power law functional provides the most accurate predictions. with very few data points. However, asHowever, a the number of data points increases, a twin sigmoidal function becomes more accurate as the number of observations further increases. We also find that using as little as 10% of the data set towards generating data-driven priors can lead to significant improvement in prediction accuracy when using early cycle data. Lastly, we found that augmenting early-cycle data with Gaussian process-predicted capacity data for Bayesian regression greatly improves the prediction accuracy. We will present a comprehensive comparison of our methods to other methods available in the literature and apply this method to additional battery datasets.

42 ENGINEERING↗

DOE OSTI2026

Data-Driven Modeling and Control of Systems with Plasma-Surface Interactions (Final Technical Report)

This final technical report summarizes the activities and accomplishments in the period from February 2023 thru January 2026. The objective of the proposed research is to investigate the physical mechanisms and processes underlying the formation of structures and patterns in systems with plasma-surface interactions. In the past decades, there have been extensive studies on the interaction of glow discharges, dielectric barrier discharges, and arc discharges with confining or intervening surfaces. The advancement of the understanding of these phenomena is not only of fundamental scientific interest and relevance to the knowledge of the plasma state, but also with profound implications in various technological applications. The research will integrate theoretical, computational, and experimental work within an innovative framework of data assimilation, i.e., optimally combining model predictions with measurements. The scientific merit of this research has three aspects. Firstly, it extends the studies of plasma-surface interactions to systems with insulator surfaces and multi-layer systems, while existing studies are predominantly on electrode surfaces. Secondly, it expects to develop a novel data-driven modeling approach based on data assimilation to enhance the predictive and control capabilities, which could make transformative contributions to basic plasma research. Thirdly, it will shed new light on outstanding problems related to formation of patterns interfacing plasmas. This project also aims to launch an education and outreach initiative at Texas A&M University-Kingsville, a non-R1, minority-serving institution in South Texas. The initiative is structured as a four-tier pyramid. Tier one will be a webinar series for culture and capacity building to inform broader audience in the region about the research fields of plasma science and engineering. Tier two will be the creation and offering of an upper-level undergraduate course on introductory plasma physics, which will help with the recruitment for the upper tiers. On tier three, we will engage and mentor senior design students to conduct work toward the research goal of this project. There will also be a certificate program on general plasma science for undergrad and graduate students, part of which will be lab training at Princeton University. Tier four will be the supervision and mentoring of Ph.D. students. Therefore, this project will systematically expand the talent pipeline, broaden participation from communities historically and geographically underrepresented in DOE SC research portfolio, significantly improve the research and education capacity at the PI’s institution, and contribute to developing a diverse workforce in plasma science and engineering.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗

DOE OSTI2025

BOPTEST as a Platform for Building Controls and Grid-Interactive Buildings Workforce Training

Building automation and controls are becoming increasingly complex with the emergence of Grid Integrated Efficient Buildings (GEBs) as well as new highly efficient sequences of operation and data-driven control schemes. However, there remains a significant gap in hands-on training opportunities for building operators and technicians to gain practical experience with advanced control systems in a low-risk environment. This paper presents BOPTEST (Building Optimization Performance Test) as a suitable platform for workforce training in building controls and GEB technologies. BOPTEST provides a suite of standardized building simulation test cases with a REST API, real-time control interfaces through BACnet, semantic models connecting users to building data, and built-in calculation of control metrics and performance indicators. The platform enables trainees to interact with virtual buildings using industry-standard protocols while learning how to implement and innovate control strategies. The training platform is designed to offer a structured and interactive learning experience for building engineers, helping them effectively develop, learn, and retain skills in fault identification, troubleshooting, and correction. The workflow is divided into three main phases: 1) Setup, 2) Exercise, and 3) Review, each comprising specific activities performed by either the instructor or the student. Initial pilot training sessions have yielded positive feedback from instructors and participants and demonstrates that BOPTEST effectively fills an industry need for a low-risk training resource via simulation of real building control systems, allowing trainees to gain practical experience before working in the field. The platform's ability to provide immediate performance feedback while maintaining familiar industry interfaces makes it particularly suitable for workforce development programs. This work provides a replicable model for leveraging building simulation in control education and training.

Paul, Lazlo↗

DOE OSTI2026

Plant Bioengineering Atlas: A Knowledge Graph of Genes, DNA Constructs, and Plant Traits.

Plant bioengineering has generated tens of thousands of genotype-to-phenotype relationships, but this knowledge remains fragmented across narrative literature and difficult to use computationally. Inconsistent descriptions of DNA constructs, host species, and traits, including variable species names, omitted regulatory elements, and inconsistent gene symbols, impede data reuse, comparative analysis, and design-build-test-learn cycles. Here, we present the Plant Bioengineering Atlas, a literature-mined, ontology-grounded knowledge base assembled using an artificial intelligence (AI)-aided extraction pipeline. A large language model parsed open-access primary research articles to generate structured, provenance-anchored records of engineered genes, modification types, promoter-gene-terminator constructs, host species, target traits, and reported phenotypes, with every record traceable to its source. The current release contains 14,358 curated records encompassing 6,998 distinct genes across 436 plant species from 6,452 papers published between 2000 and 2026. Corpus analysis reveals that experiments are concentrated in a small group of model and crop species, disease and pathogen resistance is the most frequently engineered trait class, and constitutive regulatory parts (particularly the CaMV 35S promoter and NOS terminator) remain pervasive. Two in five records omit one or both flanking regulatory elements (i.e., promoter and terminator), while only 23.4% describe cassettes in which both elements resolve to named part classes, exposing a systematic reproducibility gap. We organize these data into a knowledge graph linking genes, constructs, species, and traits; provide access through an interactive web portal; and propose an AI-compatible documentation standard for AI-ready reporting. The Plant Bioengineering Atlas provides a foundation for data-driven hypothesis generation and AI-aided plant biodesign.

, Genes, DNA Constructs↗

NASA NTRS1992

Teamwork for Oversight of Processes and Systems (TOPS). Implementation guide for TOPS version 2.0, 10 August 1992

As the nation redefines priorities to deal with a rapidly changing world order, both government and industry require new approaches for oversight of management systems, particularly for high technology products. Declining defense budgets will lead to significant reductions in government contract management personnel. Concurrently, defense contractors are reducing administrative and overhead staffing to control costs. These combined pressures require bold approaches for the oversight of management systems. In the Spring of 1991, the DPRO and TRW created a Process Action Team (PAT) to jointly prepare a Performance Based Management (PBM) system titled Teamwork for Oversight of Processes and Systems (TOPS). The primary goal is implementation of a performance based management system based on objective data to review critical TRW processes with an emphasis on continuous improvement. The processes are: Finance and Business Systems, Engineering and Manufacturing Systems, Quality Assurance, and Software Systems. The team established a number of goals: delivery of quality products to contractual terms and conditions; ensure that TRW management systems meet government guidance and good business practices; use of objective data to measure critical processes; elimination of wasteful/duplicative reviews and audits; emphasis on teamwork--all efforts must be perceived to add value by both sides and decisions are made by consensus; and synergy and the creation of a strong working trust between TRW and the DPRO. TOPS permits the adjustment of oversight resources when conditions change or when TRW systems performance indicate either an increase or decrease in surveillance is appropriate. Monthly Contractor Performance Assessments (CPA) are derived from a summary of supporting system level and process-level ratings obtained from objective process-level data. Tiered, objective, data-driven metrics are highly successful in achieving a cooperative and effective method of measuring performance. The teamwork-based culture developed by TOPS proved an unequaled success in removing adversarial relationships and creating an atmosphere of continuous improvement in quality processes at TRW. The new working relationship does not decrease the responsibility or authority of the DPRO to ensure contract compliance and it permits both parties to work more effectively to improve total quality and reduce cost. By emphasizing teamwork in developing a stronger approach to efficient management of the defense industrial base TOPS is a singular success.

Strand, Albert A.↗

NASA NTRS2008

Statistical Estimation of Orbital Debris Populations with a Spectrum of Object Size

Orbital debris is a real concern for the safe operations of satellites. In general, the hazard of debris impact is a function of the size and spatial distributions of the debris populations. To describe and characterize the debris environment as reliably as possible, the current NASA Orbital Debris Engineering Model (ORDEM2000) is being upgraded to a new version based on new and better quality data. The data-driven ORDEM model covers a wide range of object sizes from 10 microns to greater than 1 meter. This paper reviews the statistical process for the estimation of the debris populations in the new ORDEM upgrade, and discusses the representation of large-size (greater than or equal to 1 m and greater than or equal to 10 cm) populations by SSN catalog objects and the validation of the statistical approach. Also, it presents results for the populations with sizes of greater than or equal to 3.3 cm, greater than or equal to 1 cm, greater than or equal to 100 micrometers, and greater than or equal to 10 micrometers. The orbital debris populations used in the new version of ORDEM are inferred from data based upon appropriate reference (or benchmark) populations instead of the binning of the multi-dimensional orbital-element space. This paper describes all of the major steps used in the population-inference procedure for each size-range. Detailed discussions on data analysis, parameter definition, the correlation between parameters and data, and uncertainty assessment are included.

Xu, Y. -l↗

NASA NTRS2008

Algorithms for Spectral Decomposition with Applications to Optical Plume Anomaly Detection

The analysis of spectral signals for features that represent physical phenomenon is ubiquitous in the science and engineering communities. There are two main approaches that can be taken to extract relevant features from these high-dimensional data streams. The first set of approaches relies on extracting features using a physics-based paradigm where the underlying physical mechanism that generates the spectra is used to infer the most important features in the data stream. We focus on a complementary methodology that uses a data-driven technique that is informed by the underlying physics but also has the ability to adapt to unmodeled system attributes and dynamics. We discuss the following four algorithms: Spectral Decomposition Algorithm (SDA), Non-Negative Matrix Factorization (NMF), Independent Component Analysis (ICA) and Principal Components Analysis (PCA) and compare their performance on a spectral emulator which we use to generate artificial data with known statistical properties. This spectral emulator mimics the real-world phenomena arising from the plume of the space shuttle main engine and can be used to validate the results that arise from various spectral decomposition algorithms and is very useful for situations where real-world systems have very low probabilities of fault or failure. Our results indicate that methods like SDA and NMF provide a straightforward way of incorporating prior physical knowledge while NMF with a tuning mechanism can give superior performance on some tests. We demonstrate these algorithms to detect potential system-health issues on data from a spectral emulator with tunable health parameters.

Srivastava, Askok N.↗

NASA NTRS2011

Towards a State Based Control Architecture for Large Telescopes: Laying a Foundation at the VLT

Large telescopes are characterized by a high level of distribution of control-related tasks and will feature diverse data flow patterns and large ranges of sampling frequencies; there will often be no single, fixed server-client relationship between the control tasks. the architecture is also challenged by the task of integrating heterogeneous subsystems which will be delivered by multiple different contractors. Due to the high number of distributed components, the control system needs to effectively detect errors and faults, impede their propagation, and accurately mitigate them in the shortest time possible, enabling the service to be restored. The presented Data-Driven Architecture is based on a decentralized approach with an end-to-end integration of disparate, independently developed software components. These components employ a high-performance standards-based communication middle-ware infrastructure, based on the Data Distribution Service. A set of rules and principles, based on JPL's State Analysis method and architecture, are use to constrain component-to component interactions, where the Control System and System Under Control are clearly separated. State Analysis provide a model-based process for capturing system and software requirements and design, greatly reducing the gap between the requirements on software specified by systems engineers and the implementation by software engineers. The method and architecture has been field tested at the Very Large Telescope, where it has been integrated into an operational system.

European Extremely Large Telescope (E-ELT)↗

NASA NTRS2019

Human Performance Contributions to Safety in Commercial Aviation

Every day in aviation, pilots, air traffic controllers, and other front-line personnel perform countless correct judgments and actions in a variety of operational environments. These judgments and actions are often the difference between an accident and a non-event. Ironically, data on these behaviors are rarely collected or analyzed. Data-driven decisions about safety management and design of safety-critical systems are limited by the available data, which influence how decision makers characterize problems and identify solutions. Large volumes of data are collected on the failures and errors that result in infrequent incidents and accidents, but in the absence of data on behaviors that result in routine successful outcomes, safety management and system design decisions are based on a small sample of nonrepresentative safety data. This assessment aimed to find and document “safety successes” made possible by human operators. With many Aeronautics Research Mission Directorate (ARMD) Programs and Projects focusing on increased automation and autonomy and decreased human involvement, failure to fully consider the human contributions to successful system performance in civil aviation represents a significant risk — a risk that has not been recognized to date. Without understanding how humans contribute to safety, any estimate of predicted safety of autonomous capabilities is incomplete and inherently suspect. Furthermore, understanding the ways in which humans contribute to safety can promote strategic interactions among safety technologies, functions, procedures and the people using them. Without this understanding, the full benefits of an integrated, optimized human/technology or autonomous system will not be realized. Historically, safety has been consistently defined in terms of the occurrence of accidents or recognized risks (i.e., in terms of things that go wrong). These adverse outcomes are explained by identifying their causes, and safety is restored by eliminating or mitigating these causes. An alternative to this approach is to focus on what goes right and identify how to replicate that process. Focusing on the rare cases of failures attributed to “human error” provides little information about why human performance routinely prevents adverse events. Hollnagel has proposed that things go right because people continuously adjust their work to match their operating conditions. These adjustments become increasingly important as systems continue to grow in complexity. Thus, the definition of safety should reflect not only “avoiding things that go wrong” but “ensuring that things go right.” The basis for safety management requires developing an understanding of everyday activities. However, few mechanisms to monitor everyday work exist in the aviation domain, which limits opportunities to learn how designs function in reality. This concept of safety thinking and safety management is reflected in the emerging field of resilience engineering. According to Hollnagel, a system is resilient if it can sustain required operations under expected and unexpected conditions by adjusting its functioning prior to, during, or following changes, disturbances, and opportunities. To explore “positive” behaviors that contribute to resilient performance in commercial aviation, the assessment team examined a range of existing sources of data about pilot and air traffic control (ATC) tower controller performance, including subjective interviews with domain experts and objective aircraft flight data records. These data were used to identify strategies that support resilient performance, methods for exploring and refining those strategies in existing data, and proposed methods for capturing and analyzing new data.

Null, Cynthia H.↗

NASA NTRS2020

Machine Learning-Based Predictive Analytics for Aircraft Engine Conceptual Design

Big data and artificial intelligence/machine learning are transforming the global business environment. Data is now the most valuable asset for enterprises in every industry. Companies are using data-driven insights for competitive advantage. With that, the adoption of machine learning-based data analytics is rapidly taking hold across various industries, producing autonomous systems that support human decision-making. This work explored the application of machine learning to aircraft engine conceptual design. Supervised machine-learning algorithms for regression and classification were employed to study patterns in an existing, open-source database of production and research turbofan engines, and resulting in predictive analytics for use in predicting performance of new turbofan designs. Specifically, the author developed machine learning-based analytics to predict cruise thrust specific fuel consumption (TSFC) and core sizes of high-efficiency turbofan engines, using engine design parameters as the input. The predictive analytics were trained and deployed in Keras, an open-source neural networks application program interface (API) written in Python, with Google’s TensorFlow (an open source library for numerical computation) serving as the backend engine. The promising results of the predictive analytics show that machine-learning techniques merit further exploration for application in aircraft engine conceptual design.

deep-learning↗

NASA NTRSDate not supplied

Arm DevSummit Keynote: Environment for Data Engineering in Virtual Reality: Ethical Considerations

Currently, the US Government is going through a large-scale data Transformation effort, where the GSA playbook is guiding all agencies to make their processes data-driven with the help of emerging technologies. To address concerns about algorithm sharing, AI adoption, and vendor lock-in, the NASA Langley Research Center Digital Transformation Group has developed the Environment for Data Engineering in Virtual Reality (EnDEVR), a data science ecosystem that allows users to command and investigate customizable data analyses from a VR environment. The system has been evaluated in the Oculus Rift S and Quest environments, two popular VR systems powered by the ARM architecture. Current and future development will employ several AI capabilities to guide research and automation within the environment and to facilitate algorithm sharing. In this talk, we will discuss the results of an initial ethical investigation and recommended considerations for the use of AI within the system.

Artificial Intelligence↗

NASA NTRS2022

A Robust Machine Learning Schema for Developing, Maintaining, and Disseminating Machine Learning Models

Recent advances in the development of machine learning (ML) algorithms have enabled the creation of predictive models that can improve decision making, decrease computational cost, and improve efficiency in a variety of fields. As an organization begins to develop and implement such models, the data used in the training, validation, and testing of ML models, the model parameters, and the use cases or limitations of the models must be properly stored to ensure models are both fully traceable and used correctly. In the context of predicting material behavior, advances in computationally intense, physics-based modeling of material behavior at various length scales and the emergence of Integrated Computational Materials Engineering (ICME) have driven the need for developing data-driven surrogate models of the physics-based simulation tools using ML techniques. Surrogate model development allows for accurate material behavior prediction at a fraction of the cost of its physics-based counterpart, allowing for multiscale simulations of real-world applications, further enabling the ability to design fit-for-purpose materials for a reasonable computational investment. However, training such models requires extensive data, and thus, effective data management is necessary to reach the full potential that ML can offer to material design and ICME. This paper proposes a generalized, robust schema that allows organizations to store both real (experimental) and virtual (simulation) data used to train ML models and the defining model parameters and architectures within the Granta MI Platform. The developed schema allows for various types of data inputs and outputs, including single point values, time-series data, and images that can be used in the prediction of material behavior, while following outlined best practices for effective data management. An effective schema for ML data and models can help prevent the recreation of virtual/real training data and surrogate models, help reduce the time to create new models similar to existing ones by offering a starting point in the hyperparameter determination stages, minimize resources devoted to verification and validation (V&V) and certification of models, and ensure that data and surrogate models are not misused due to full traceability of both the data and ML model. It also allows organizations access to models that have already been developed, such that they can be used in the design of new materials, enabling the overall goals of ICME.

Brandon L. Hearley↗

NASA NTRSDate not supplied

Predicting Fiber Failure of Plain Weave Fabric with Recursive Multiscale Micromechanics

Recent advances in the development of machine learning (ML) algorithms have enabled the creation of predictive models that can improve decision making, decrease computational cost, and improve efficiency in a variety of fields. As an organization begins to develop and implement such models, the data used in the training, validation, and testing of machine learning models, the model parameters, and the use cases or limitations of the models must be properly stored to ensure models are both fully traceable and used correctly. In the context of predicting material behavior, advances in computationally intense, physics-based, modeling of material behavior at various length scales, and the emergence of Integrated Computational Materials Engineering (ICME) have driven the need for developing data-driven surrogate models of the physics-based simulation tools using machine learning (ML) techniques. Surrogate model development allows for accurate material behavior prediction at a fraction of the cost of its physics-based counterpart, allowing for multiscale simulations of real-world applications, further enabling the ability to design fit-for-purpose materials for a reasonable computational investment. However, training such models requires extensive data, and thus effective data management is necessary to reach the full potential that ML can offer to material design and ICME. This paper proposes a generalized, robust schema that allows organizations to store both real (experimental) and virtual (simulation) data used to train machine learning models and the defining model parameters and architectures. The developed schema allows for various types of data inputs and outputs, including single point values, time-series data, and images that can be used in for various types of machine learning models while following outlined best practices for effective data management. An effective schema for machine learning data and models can help prevent the recreation of virtual/real training data and surrogate models, can help reduce the time to create new models similar to existing ones by offering a starting point in the hyperparameter determination stages, minimize resources devoted to verification and validation (V&V) and certification of models, and ensure that data and surrogate models are not misused due to full traceability of both the data and ML model. It also allows organizations access to models that have already been developed, such that they can be used in the design of new materials, enabling the overall goals of ICME.

Failure↗

NASA NTRSDate not supplied

Openet: Applications of Satellite-Based Evapotranspiration Data for Water Resources Management in the Western United States

Advancing water security in overallocated river basins globally requires consistent and reproducible information on consumptive use of water that can anchor the development of data-driven solutions to the challenge of balancing water supply and demand. OpenET is a fully automated system for field-scale (30 m), satellite-based mapping of evapotranspiration (ET) at daily, monthly and annual timesteps. OpenET currently provides spatially contiguous data throughout the 23 westernmost states in the continental US, and includes both current information as well as multi-year timeseries of ET. The OpenET consortium has implemented an ensemble of satellite-based ET models (ALEXI/DisALEXI, eeMETRIC, PT-JPL, geeSEBAL, SIMS and SSEBop) on Google Earth Engine, which provides a shared computing platform for collaboration on processing of data from Landsat and other satellites, land cover and meteorological inputs, leading to increased consistency and accuracy across the ensemble of models. Earth Engine also facilitates hosting and distribution of data via open data collections and an application programming interface. We provide updates on the OpenET framework, open data services and data access tools, approach to geographic expansion, recent accuracy assessments, and describe how a user-driven design approach has facilitated successful applications of OpenET data for a wide range of water resource management activities. Applications to date include: use of ET data to improve quantification of ET and consumptive use in Oregon, Utah and the Upper Colorado River Basin; streamlining of water use reporting requirements in the California Delta; support for calculation of water budgets for the implementation of the Sustainable Groundwater Management Act in California; and integration into decision support tools for irrigation management. The use cases demonstrate how satellite-derived ET data that are easily accessed and seen as broadly accepted can accelerate adoption of innovative water management practices at scale, and support advances in the sustainability of water supplies. Uptake and use of data by the OpenET science community has also led to advances in our understanding of the impacts of landcover change, irrigation intensification and wildfire events on hydrology and the water security.

Applications↗