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DOE OSTI2022

Data-driven causal model discovery and personalized prediction in Alzheimer's disease

Abstract With the explosive growth of biomarker data in Alzheimer’s disease (AD) clinical trials, numerous mathematical models have been developed to characterize disease-relevant biomarker trajectories over time. While some of these models are purely empiric, others are causal, built upon various hypotheses of AD pathophysiology, a complex and incompletely understood area of research. One of the most challenging problems in computational causal modeling is using a purely data-driven approach to derive the model’s parameters and the mathematical model itself, without any prior hypothesis bias. In this paper, we develop an innovative data-driven modeling approach to build and parameterize a causal model to characterize the trajectories of AD biomarkers. This approach integrates causal model learning, population parameterization, parameter sensitivity analysis, and personalized prediction. By applying this integrated approach to a large multicenter database of AD biomarkers, the Alzheimer’s Disease Neuroimaging Initiative, several causal models for different AD stages are revealed. In addition, personalized models for each subject are calibrated and provide accurate predictions of future cognitive status.

Zheng, Haoyang (ORCID:0000000168358242)↗

DOE OSTI2026

Machine learning-enhanced hybrid modeling approach for better identification of a building thermal network model and improved prediction

The gray-box modeling approach, which uses a semi-physical thermal network model, has been widely used in building prediction applications, such as model predictive control (MPC). However, unmeasured disturbances, such as occupants, lighting, and in/exfiltration loads, make it challenging to apply this approach to practical buildings. In this word, we propose a hybrid modeling approach that integrates the gray-box model with a model for unmeasured disturbance. After reviewing several system identification approaches, we systematically designed the unmeasured disturbance model with a model selection process based on statistical tests to make it robust. We generated data based on the building model calibrated by real operational data and then trained the hybrid model for two different weather conditions. The hybrid model approach demonstrates an RMSE reduction of approximately 0.2–0.9 °C and 0.3–2 °C on 1-day ahead temperature prediction compared to the Conventional approach for mild (Berkeley, CA) and cold (Chicago, IL) climates, respectively. In addition, this approach was applied to experimental data obtained from the laboratory building to be used for the MPC application, showing superior prediction performances.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

A hereditary integral, transient network approach to modeling permanent set and viscoelastic response in polymers

An efficient numerical framework is presented for modeling viscoelasticity and permanent set of polymers. It is based on the hereditary integral form of transient network theory, in which polymer chains belong to distinct networks each with different natural equilibrium states. Chains continually detach from previously formed networks and reattach to new networks in a state of zero stress. The free energy of these networks is given in terms of the deformation gradient relative to the configuration at which the network was born . A decomposition of the kernel for various free energies allows for a recurrence relationship to be established, bypassing the need to integrate over all time history. The technique is established for both highly compressible and nearly incompressible materials through the use of neo-Hookean, Blatz–Ko, Yeoh, and Ogden-Hill material models. Multiple examples are presented showing the ability to handle rate-dependent response and residual strains under complex loading histories.

Finite element method↗

DOE OSTI2023

Unraveling complex causal processes that affect sustainability requires more integration between empirical and modeling approaches

Scientists seek to understand the causal processes that generate sustainability problems and determine effective solutions. Yet, causal inquiry in nature–society systems is hampered by conceptual and methodological challenges that arise from nature–society interdependencies and the complex dynamics they create. Here, we demonstrate how sustainability scientists can address these challenges and make more robust causal claims through better integration between empirical analyses and process- or agent-based modeling. To illustrate how these different epistemological traditions can be integrated, we present four studies of air pollution regulation, natural resource management, and the spread of COVID-19. The studies show how integration can improve empirical estimates of causal effects, inform future research designs and data collection, enhance understanding of the complex dynamics that underlie observed temporal patterns, and elucidate causal mechanisms and the contexts in which they operate. These advances in causal understanding can help sustainability scientists develop better theories of phenomena where social and ecological processes are dynamically intertwined and prior causal knowledge and data are limited. The improved causal understanding also enhances governance by helping scientists and practitioners choose among potential interventions, decide when and how the timing of an intervention matters, and anticipate unexpected outcomes. Methodological integration, however, requires skills and efforts of all involved to learn how members of the respective other tradition think and analyze nature–society systems.

42 ENGINEERING↗

NASA NTRS2011

The Development of NASA's Fault Management Handbook

Disciplined approach to Fault Management (FM) has not always been emphasized by projects, contributing to major schedule and cost overruns: (1) Often faults aren't addressed until nominal spacecraft design is fairly stable. (2) Design relegated to after-the-fact patchwork, Band-Aid approach. Progress is being made on a number of fronts outside of Handbook effort: (1) Processes, Practices and Tools being developed at some Centers and Institutions (2) Management recognition. Constellation FM roles, Discovery/New Frontiers mission reviews (3) Potential Technology solutions. New approaches could avoid many current pitfalls (3a) New FM architectures, including model-based approach integrated with NASA's MBSE (Model-Based System Engineering) efforts (3b) NASA's Office of the Chief Technologist: FM identified in seven of NASA's 14 Space Technology Roadmaps. Opportunity to coalesce and establish thrust area to progressively develop new FM techniques. FM Handbook will help ensure that future missions do not encounter same FM-related problems as previous missions. Version 1 of the FM Handbook is a good start: (1) Still need Version 2 Agency-wide FM Handbook to expand Handbook to other areas, especially crewed missions. (2) Still need to reach out to other organizations to develop common understanding and vocabulary. Handbook doesn't/can't address all Workshop recommendations. Still need to identify how to address programmatic and infrastructure issues.

Fault Management↗

NASA NTRS2019

Model Based Engineering for Software Assurance

NASA's successful development of next generation space vehicles, habitats, and robotic systems will require reliable hardware and software systems. The aim of this initiative is to develop modeling methodology and tools to support Model-Based Systems Engineering (MBSE) for software assurance and reliability analysis. This effort expands the Unified Modeling Language (UML) software design models to include fault data for the extraction of Failure Modes and Effects Criticality Analysis (FMECA) and Fault Tree Analysis (FTA) for software. We explored different modeling approaches to integrate the UML software design models with the Systems Modeling Language (SysML) system models to generate an integrated model and reliability tools that take into account software and hardware interfaces.The benefits of this concept directly affect the safety community with quick turnarounds to produce software assurance and reliability analysis artifacts and the ability to visualize failure effects, both hardware and software. The result is enhanced system design integrity and early identification of system risks. This initiative will enable software assurance activities early in the system design lifecycle, facilitating the discovery of design weaknesses and enhancing the capability to produce safe, hazard-free systems

Wang, Lui↗

DOE OSTI2024

Deep Learning-Based Dynamic Modeling of Three-Phase Voltage Source Inverters

Inverter-based resource (IBR) models are necessary to analyze modern power system stability and create effective control strategies. Modeling IBRs in converter-rich power systems is crucial, yet challenging due to the lack of commercial information on converter topologies and control parameters. This paper proposes novel convolutional neural network (CNN)–based data-driven techniques for modeling IBRs, addressing adaptability and proprietary concerns without requiring internal system physics knowledge. The proposed method is tested using real grid-tied commercial IBR transient data and demonstrates effectiveness and accuracy. Furthermore, the developed modeling approach is integrated and implemented in the open-source power distribution simulation and analysis tool, GridLAB-D, to illustrate the potentiality of dynamic analysis of large-scale power systems with high IBRs.

deep learning, artificial intelligence↗

NASA NTRS1989

An automated, integrated approach to Space Station structural modeling

NASA and its contractors have developed an integrated, interdisciplinary CAD/analysis system designated IDEAS(double asterisk)2 in order to conduct evaluations of alternative Space Station concepts' performance over the projected course of the Station's evolution in orbit. Attention is presently given to the requirements associated with automated FEM-building methods applicable to Space Station system-level structural dynamic analysis, and the ways in which IDEAS(double asterisk)2 addresses these requirements. Advantage is taken of the interactive capabilities of the SUPERTAB FEM preprocessor system for Space Station model manipulation and modification.

Lindenmoyer, Alan J.↗

NASA NTRS2014

An Integrated Reliability and Physics-Based Risk Modeling Approach for Assessing Human Spaceflight Systems

This paper presents an integrated reliability and physics-based risk modeling approach for assessing human spaceflight systems. The approach is demonstrated using an example, end-to-end risk assessment of a generic-crewed space transportation system during a reference mission to the International Space Station. The behavior of the system is modeled using analysis techniques from multiple disciplines in order to properly capture the dynamic time- and state- dependent consequences of failures encountered in different mission phases. We discuss how to combine traditional reliability analyses with Monte Carlo simulation methods and physics-based engineering models to produce loss-of- mission and loss-of-crew risk estimates supporting risk-based decision-making and requirement verification. This approach facilitates risk-informed design by providing more realistic representation of system failures and interactions; identifying key risk-driving sensitivities, dependencies, and assumptions; and tracking multiple figures of merit within a single, responsive assessment framework that can readily incorporate evolving design information throughout system development.

Risk assessment↗

NASA NTRS2011

The Analysis of Rush Orders Risk in Supply Chain: A Simulation Approach

Satisfying customers by delivering demands at agreed time, with competitive prices, and in satisfactory quality level are crucial requirements for supply chain survival. Incidence of risks in supply chain often causes sudden disruptions in the processes and consequently leads to customers losing their trust in a company's competence. Rush orders are considered to be one of the main types of supply chain risks due to their negative impact on the overall performance, Using integrated definition modeling approaches (i.e. IDEF0 & IDEF3) and simulation modeling technique, a comprehensive integrated model has been developed to assess rush order risks and examine two risk mitigation strategies. Detailed functions sequence and objects flow were conceptually modeled to reflect on macro and micro levels of the studied supply chain. Discrete event simulation models were then developed to assess and investigate the mitigation strategies of rush order risks, the objective of this is to minimize order cycle time and cost.

Mahfouz, Amr↗

NASA NTRS1988

An integrated and modular digital modeling approach for the space station electrical power system development

An electrical power system for the Space Station was designed, developed and built. This system provides for electrical power generation, conditioning, storage, and distribution. The initial configuration uses photovoltaic power generation. The power system control is based on a hierarchical architecture to support the requirements of automation. In the preliminary design and technology development phase of the program, various modeling techniques and software tools were evaluated for the purpose of meeting the Space Station power system modeling requirements. Rocketdyne and LeRC jointly selected the EASY5 simulation software, developed by Boeing Computer Services, as a system level modeling tool. The application of the selected analytical modeling approach to represent the entire power system is described. Typical results of model predictions are also summarized. The equipment modeled includes solar arrays, dc to ac converters, resonant inverters, battery storage system, alternator, transmission line, switch gear, and system level microprocessor controls. During the advanced development phase of this program, several models were developed using this approach.

Gombos, Frank J.↗

NASA NTRS1988

An integrated and modular digital modeling approach for the Space Station electrical power system development

Gombos, Frank J.↗

NASA NTRSDate not supplied

A Pragmatic Approach to Greater Integration of Modeling and Simulation Into Certification Activities Related to Advanced Manufacturing

Explore the source record for details and available documents.

Douglas N Wells↗

DOE OSTI2022

Modeling and Analysis of a Thermophotovoltaic Integrated Self-Powered Furnace

This work investigates the energy efficiency and carbon reduction potential of self-powered residential building heating equipment using a thermodynamic modeling approach. An integrated thermophotovoltaic power module and residential scale furnace system (40,000 Btu/h) were modeled and studied in detail to assess the influence of different design configurations on primary energy efficiency. Operational characteristics such as total power generation, electrical efficiency, and heat recovery were examined in a self-powered system configuration. A sensitivity analysis was conducted to determine the influence of the electric grid’s carbon dioxide footprint (carbon intensity) and the cost of electricity on the environmental, as well as the economic, benefit associated with the self-powered configuration. Compared with a traditional furnace powered by an electric grid at a carbon intensity of 0.5 kg CO 2eq /kWh EL , the self-powered furnace was shown to decrease the annual carbon dioxide emissions by approximately 550 kg (~75% reduction), while also saving more than USD 200 in utility expenses, annually. Additionally, the carbon emission reduction potential of blending different concentrations of hydrogen in natural gas fuel was also studied.

14 SOLAR ENERGY↗

DOE OSTI2024

Physics-Reinforced Machine Learning Algorithms for Multiscale Closure Model Discovery

The central objective of this project was to address the challenge of modeling and simulating complex multiscale turbulence phenomena by leveraging physics-guided machine learning (PGML) and hybrid modeling approaches. By integrating physics-based methods with data-driven models, the research focused on achieving robust and scalable solutions for geophysical turbulence, enhancing numerical weather prediction and climate research tools. The project resulted in significant advancements in computational modeling paradigms, predictive tools for reduced-order modeling, and innovative algorithms for fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

REBOUND: Reverse Engineering Bidirectional Outflow Under Non-Equilibrium Diffusion

Rare-earth elements (REEs) are essential for electronics, renewable energy, and defense technologies. However, the current supply of REEs relies on mining concentrated in a few countries and energy-intensive separations. DOE’s Basic Energy Sciences (BES) program has launched a grand challenge which aims to ensure a sustainable supply of critical REEs by developing innovative and environmentally friendly separation methods. As an alternative to costly and harmful traditional methods, the Non-Equilibrium Transport Driven Separations (NETS) initiative has created a microfluidic Y-channel co-flow method that applies external fields to exploit magneto- and electrohydrodynamic effects for separating dilute REE ions from complex feedstocks. Computational fluid dynamics (CFD) studies have identified a few operating conditions with promising ion selectivity and separation efficiency. However, challenges remain regarding Y-channel versatility across feedstocks and accurate incorporation of physical phenomena into CFD models. In this work, we develop a multi-fidelity modelling approach which integrates experimental results with CFD simulation to build a surrogate model for the dependence of separation efficiency to variation of design parameters. The surrogate model enables a reinforcement learning (RL) method to adaptively launch CFD and experimental runs, improving model fidelity around optimal Y-channel parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Assessing the nexus between groundwater and solar energy plants in a desert basin with a dual-model approach under uncertainty

Globally, many solar power plants and other types of renewable energy are being located in water-scarce regions. Many projects rely on groundwater resources whose sustainability is uncertain. In the Chuckwalla Basin in California, quantification of recharge and trans-valley underflow is needed to estimate the impacts of solar project withdrawals on the water table. However, such estimates are highly challenging due to data scarcity, heterogeneous soils and long residence times. Conventional assessment employs isolated groundwater models configured with crude and uniform estimates of recharge. Here, we employ a data-constrained surface subsurface processes model, PAWS+CLM, to provide an ensemble of recharges and underflows with perturbed parameters. Then, the Parameter Estimation (PEST) package is used to calibrate MODFLOW aquifer conductivity and filter out implausible recharges. The novel dual-model approach, potentially applicable in other arid regions, can effectively assimilate groundwater head observations, reject unrealistic parameters, and narrow the range of estimated drawdowns. Simulated recharge concentrates along alluvial fans at the mountain fronts and ephemeral washes where run-off water infiltrates. If an evenly distributed recharge was assumed, it resulted in under-estimated drawdown and larger uncertainty bounds. The withdrawals are approaching total inflow, suggesting the system will be nearing, if not exceeding, its sustainable groundwater production capacity, and a boom of such projects will not be sustainable. Especially, the cost/benefit of pumped-storage projects is called into question as the initial-fill phase depletes entire area’s recharge. Our study highlights the stress on groundwater resources of solar development, and that the speed of groundwater recovery does not indicate sustainability. Main point 1: A novel dual model approach, involving an integrated surface/subsurface model and a groundwater parameter-estimation model, was able to better constrain the model. Main point 2: The groundwater system may be nearing, if not exceeding, its sustainable groundwater production capacity and the speed of recovery is not indicative of sustainability. Main point 3: Results from using conventionally-assumed uniform recharge distort calibrated K fields and impacts assessment

14 SOLAR ENERGY↗

DOE OSTI2026

Comparative Performance of Gaussian Plume and Backward Lagrangian Stochastic Models for Near-Field Methane Emission Estimation Using a Single Controlled Release Experiment

Methane (CH 4 ) is a major component of natural gas and a potent greenhouse gas. Increasing atmospheric methane concentrations are attributed to emissive anthropogenic activities by an average of 13 ppb per yr since 2020 and are linked to a changing global climate. Mitigating CH 4 emissions from oil and gas production sites has recently become a target to reduce overall greenhouse gas emissions; however, monitoring the efficacy of mitigation strategies depends on accurate quantification of CH 4 emissions at the facility-level. Near-field quantification of methane (CH 4 ) emissions from oil and gas (O&G) facilities remains challenging due to the effects of atmospheric variability and sensor configuration on atmospheric dispersion models. This study evaluates the performance of two atmospheric dispersion models, the Gaussian plume (GP) and backward Lagrangian stochastic (bLS), by comparing calculated CH 4 emissions to controlled single-point emissions between 0.4 and 5.2 kg CH 4 h −1 . Emissions were calculated by both models using 121 individual sets of measurements comprising five-minute averaged downwind methane mixing ratios and matching meteorological data. The comparison shows that the bLS approach achieved a higher proportion of emission estimates within a factor of two (FAC2) of the known emission rates compared to the GP approach. The emissions calculated by the bLS model also had a lower multiplicative error and reduced bias relative to GP. Other error-based metrics further confirmed the bLS model performed better, as it yielded lower RMSE and MAE than GP. Statistical analysis of the emission data shows that the lateral and vertical alignment of the source and the sensor plays a critical role in emission estimations, as measurements made closer to the plume centerline and at a distance between 40 and 80 m downwind yielded the best FAC2 agreement. High wind meander degraded the ability of both approaches to generate representative emissions, particularly with the GP approach, as it violates the modeling approach’s assumption of steady-state emissions. Data suggest emissions calculated by the bLS model are comprehensively in better agreement, but the computational demands of the modeling approach and integration into fenceline systems limit real-time applicability. While these results provide insight into model performance under controlled near-field conditions, their applicability to more complex or heterogeneous oil and gas production environments (e.g., the regions Marcellus or Unita Basins) remains limited and uncertain.

gaussian plume↗