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DOE OSTI2024

A framework for strategic discovery of credible neural network surrogate models under uncertainty

The widespread integration of deep neural networks in developing data-driven surrogate models for high-fidelity simulations of complex physical systems highlights the critical necessity for robust uncertainty quantification techniques and credibility assessment methodologies, ensuring the reliable deployment of surrogate models in consequential decision-making. Here, this study presents the Occam Plausibility Algorithm for surrogate models (OPAL-surrogate), providing a systematic framework to uncover predictive neural network-based surrogate models within the large space of potential models, including various neural network classes and choices of architecture and hyperparameters. The framework is grounded in hierarchical Bayesian inferences and employs model validation tests to evaluate the credibility and prediction reliability of the surrogate models under uncertainty. Leveraging these principles, OPAL-surrogate introduces a systematic and efficient strategy for balancing the trade-off between model complexity, accuracy, and prediction uncertainty. The effectiveness of OPAL-surrogate is demonstrated through two modeling problems, including the deformation of porous materials for building insulation and turbulent combustion flow for ablation of solid fuels within hybrid rocket motors.

42 ENGINEERING↗

NASA NTRS2008

An Uncertainty Structure Matrix for Models and Simulations

Software that is used for aerospace flight control and to display information to pilots and crew is expected to be correct and credible at all times. This type of software is typically developed under strict management processes, which are intended to reduce defects in the software product. However, modeling and simulation (M&S) software may exhibit varying degrees of correctness and credibility, depending on a large and complex set of factors. These factors include its intended use, the known physics and numerical approximations within the M&S, and the referent data set against which the M&S correctness is compared. The correctness and credibility of an M&S effort is closely correlated to the uncertainty management (UM) practices that are applied to the M&S effort. This paper describes an uncertainty structure matrix for M&S, which provides a set of objective descriptions for the possible states of UM practices within a given M&S effort. The columns in the uncertainty structure matrix contain UM elements or practices that are common across most M&S efforts, and the rows describe the potential levels of achievement in each of the elements. A practitioner can quickly look at the matrix to determine where an M&S effort falls based on a common set of UM practices that are described in absolute terms that can be applied to virtually any M&S effort. The matrix can also be used to plan those steps and resources that would be needed to improve the UM practices for a given M&S effort.

Green, Lawrence L.↗

NASA NTRS2006

Micro-Energy Rates for Damage Tolerance and Durability of Composite Structures

In this paper, the adhesive bond strength of lap-jointed graphite/aluminum composites is examined by computational simulation. Computed micro-stress level energy release rates are used to identify the damage mechanisms associated with the corresponding acoustic emission (AE) signals. Computed damage regions are similarly correlated with ultrasonically scanned damage regions. Results show that computational simulation can be used with suitable NDE methods for credible in-service monitoring of composites.

Chamis, Christos C.↗

NASA NTRS2016

Simplified ISCCP Cloud Regimes for Evaluating Cloudiness in CMIP5 Models

We take advantage of the ISCCP simulator implemented in many CMIP5 models, in order to introduce a credible method to compare model cloud output with corresponding ISCCP observations based on the cloud regime (CR) concept. A novel simplified CR derivation method is introduced that exploits the co-variations of three variables, cloud optical thickness, cloud top pressure and cloud fraction (, pc, CF). Following evaluation criteria established in a previous paper of ours, we assess model cloud simulation performance based on how well the simplified CRs are simulated in terms of similarity of centroids, global values and map correlations of relative frequency-of-occurrence (RFO), and long term total clouds amounts (as opposed to average instantaneous cloud fractions). Mirroring prior results, modeled clouds tend to be too thick optically and not as extensive as in observations. Averaging across models does not help in this or other evaluation aspects, except for cloud geographical locations. A good model for one criterion is usually found to be also a good performer for other criteria despite plenty of exceptions for the criterion of centroid similarity. On the other hand, CRs that include convectively generated high-altitude clouds are not as well simulated here compared to the previous study, but other regimes containing low clouds with high CF improve. Models that have previously performed well distinguish themselves again here, but improvements from other models are also found. The simplified cloud evaluation method thus proves to be more forgiving while still good enough to reveal model weaknesses.

global climate models↗

NASA NTRS2001

Incorporation of EGPWS in the NASA Ames Research Center 747-400 Flight Simulator

The NASA Ames Research Center CAE Boeing 747300 flight simulator is used primarily for the study of human factors in aviation safety. The simulator is constantly upgraded to maintain a configuration match to a specific United Airlines aircraft and maintains the highest level of FAA certification to ensure credibility to the results of research programs. United's 747-400 fleet and hence the simulator are transitioning from the older Ground Proximity Warning System (GPWS) to the state-of-the-art Enhanced Ground Proximity Warning System (EGPWS). GPWS was an early attempt to reduce or eliminate Controlled Flight Into Terrain (CFIT). Basic GPWS alerting modes include: excessive descent rate, excessive terrain closure rate, altitude loss after takeoff, unsafe terrain clearance, excessive deviation below glideslope, advisory callouts and windshear alerting. However, since GPWS uses the radar altimeter which looks straight down, ample warning is not always provided. EGPWS retains all of the basic functions of GPWS but adds the ability to look ahead by comparing the aircraft position to an internal database and provide additional alerting and display capabilities. This paper evaluates three methods of incorporating EGPWS in the simulator and describes the implementation and architecture of the preferred option.

Sallant, Ghislain↗

DOE OSTI2024

Level 2 Milestone: Develop and Incorporate Novel Code Verification of Fundamental Equations in Gemma and Set Up Appropriate Tests

For computational physics simulations, code verification plays a major role in establishing the credibility of the results by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, surface integral equations, such as the method-of-moments implementations of the electric-, magnetic-, and combinedfield integral equations, are frequently used to solve Maxwell’s equations on the surfaces of electromagnetic scatterers. These electromagnetic surface integral equations yield many code-verification challenges due to the various sources of numerical error and their possible interactions. In this report, we provide approaches to separately measure the numerical errors arising from these different error sources. We demonstrate the effectiveness of these approaches in Gemma.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2006

An Overview of Space Exploration Simulation (Basis of Confidence) Documentation

Models and simulations (M&S) are critical resources in the exploration of space. They support program management, systems engineering, integration, analysis, test, and operations by providing critical information that supports key analyses and decisions (technical, cost and schedule). Consequently, there is a clear need to establish a solid understanding of M&S strengths and weaknesses, and the bounds within which they can credibly support decision making. In this presentation we will describe how development of simulation capability documentation will be used to form a Basis of Confidence (Basis of Confidence) for National Aeronautics and Space Administration (NASA) M&S. The process by which BOC documentation is developed will be addressed, as well as the structure and critical concepts that are essential for establishing credibility of NASA's Exploration Systems Mission Directorate (ESMD) legacy M&S. We will illustrate the significance of BOC documentation in supporting decision makers and Accreditation Authorities in M&S risk management.

Bray, Alleen↗

NASA NTRS2006

Modeling and Simulation Resource Repository (MSRR)(System Engineering/Integrated M&S Management Approach

NASA s Exploration Systems Mission Directorate (ESMD) is implementing a management approach for modeling and simulation (M&S) that will provide decision-makers information on the model s fidelity, credibility, and quality, including the verification, validation and accreditation information. The NASA MSRR will be implemented leveraging M&S industry best practices. This presentation will discuss the requirements that will enable NASA to capture and make available the "meta data" or "simulation biography" data associated with a model. The presentation will also describe the requirements that drive how NASA will collect and document relevant information for models or suites of models in order to facilitate use and reuse of relevant models and provide visibility across NASA organizations and the larger M&S community.

Milroy, Audrey↗

NASA NTRS2006

NASA's M and S Accreditation Process Plan and Specification for Space Exploration

NASA's Exploration Systems Mission Directorate (ESMD) is implementing a management approach for modeling and simulation (M&S) that will provide decision-makers information on the model's fidelity, credibility, and quality. This information will allow the decision-maker to understand the risks involved in using a model's results in the decision-making process. This presentation will discuss NASA's overall approach to achieving formal accreditation of its models or simulations supporting space exploration. The development of a formal Accreditation Plan is a key component in the preliminary activities for modeling and simulation (M&S) assessment. This presentation will describe NASA's process for identifying risks associated with M&S use and the associated M&S assessments that will dictate the level of data certification and M&S verification and validation (V&V) activities required to support the decision-making process. The M&S Accreditation Plan and Report templates for ESMD will also be illustrated.

O'Neil, David↗

NASA NTRS2006

An Overview of NASA's IM&S Verification and Validation Process Plan and Specification for Space Exploration

NASA's Exploration Systems Mission Directorate (ESMD) is implementing a management approach for modeling and simulation (M&S) that will provide decision-makers information on the model's fidelity, credibility, and quality. This information will allow the decision-maker to understand the risks involved in using a model's results in the decision-making process. This presentation will discuss NASA's approach for verification and validation (V&V) of its models or simulations supporting space exploration. This presentation will describe NASA's V&V process and the associated M&S verification and validation (V&V) activities required to support the decision-making process. The M&S V&V Plan and V&V Report templates for ESMD will also be illustrated.

Gravitz, Robert M.↗

NASA NTRS2009

Modeling and Simulation at NASA

This slide presentation is composed of two topics. The first reviews the use of modeling and simulation (M&S) particularly as it relates to the Constellation program and discrete event simulation (DES). DES is defined as a process and system analysis, through time-based and resource constrained probabilistic simulation models, that provide insight into operation system performance. The DES shows that the cycles for a launch from manufacturing and assembly to launch and recovery is about 45 days and that approximately 4 launches per year are practicable. The second topic reviews a NASA Standard for Modeling and Simulation. The Columbia Accident Investigation Board made some recommendations related to models and simulations. Some of the ideas inherent in the new standard are the documentation of M&S activities, an assessment of the credibility, and reporting to decision makers, which should include the analysis of the results, a statement as to the uncertainty in the results,and the credibility of the results. There is also discussion about verification and validation (V&V) of models. There is also discussion about the different types of models and simulation.

Steele, Martin J.↗

DOE OSTI2025

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

Numerical Simulations of High Enthalpy Pulse Facilities

Axisymmetric flows within shock tubes and expansion tubes are simulated including the effects of finite rate chemistry and both laminar and turbulent boundary layers. The simulations demonstrate the usefulness of computational fluid dynamics for characterizing the flows in high enthalpy pulse facilities. The modeling and numerical requirements necessary to simulate these flows accurately are also discussed. Although there is a large body of analysis which explains and quantifies the boundary layer growth between the shock and the interface in a shock tube, there is a need for more detailed solutions. Phenomena such as thermochemical nonequilibrium. or turbulent transition behind the shock are excluded in the assumptions of Mirels' analysis. Additionally there is inadequate capability to predict the influence of the boundary layer on the expanded gas behind the interface. Quantifying the gas in this region is particularly important in expansion tubes because it is the location of the test gas. Unsteady simulations of the viscous flow in shock tubes are computationally expensive because they must follow features such as a shock wave over the length of the facility and simultaneously resolve the small length scales within the boundary layer. As a result, efficient numerical algorithms are required. The numerical approach of the present work is to solve the axisymmetric gas dynamic equations using an finite-volume formulation where the inviscid fluxes are computed with a upwind TVD scheme. Multiple species equations are included in the formulation so that finite-rate chemistry can be modeled. The simulations cluster grid points at the shock and interface and translate this clustered grid with these features to minimize numerical errors. The solutions are advanced at a CFL number of less than one based on the inviscid gas dynamics. To avoid limitations on the time step due to the viscous terms, these terms are treated implicitly. This requires a block tri-diagonal matrix inversion along each line of cells normal to the wall. The cost of this inversion is more than offset by the larger allowable time step. The source terms representing the finite-rate chemical kinetics are also treated implicitly. An algebraic turbulence model for compressible flow is used. The flow in a low pressure shock tube is computed and the results are compared with Mirels'analysis. The driven gas is nitrogen at 70 Pa, and the incident shock speed is approximately 2.9 km/sec so that there is little dissociation. The simulations include a laminar boundary layer and are run until the limiting flow regime is achieved. At this limit, the shock and interface travel at the same velocity because the amount of driven gas between these two features remains the same: the mass flow across the shock is equal to the mass of gas being entrained at the interface by the boundary layer. Simulations with several grids are presented to establish the grid independence of the solution, Good agreement is achieved between Mirels' correlations and the computations. This is expected since the flow conditions are chosen to be consistent with the assumptions used in Mirels' analysis. This comparison adds credibility to the numerical approach and highlights some of the differences between the theory and the detailed simulations. In addition, simulations of the HYPULSE expansion tube are presented for two operating conditions and the computations are compared to experimental data. The operating gas for both cases is nitrogen. One test condition is at a total enthalpy of 15.2 MJ/Kg and a relatively low pressure of 2 kPa. This case is characterized by a laminar boundary layer and significant chemical nonequilibrium. in the acceleration gas. The second test condition is at a total enthalpy of 10.2 MJ/Kg and a pressure of 38 kPa and is characterized by a turbulent boundary layer. The simulations compare well with experiment and reveal that the nonuniformity in pressure observed during the test time is related to variations in the boundary layer displacement thickness.

Wilson, Gregory J.↗

NASA NTRSDate not supplied

Numerical Simulations of A Conceptual MSR-EES Shoulder Recession

The present study demonstrates our in-house material response solver, Icarus's capability to simulate the ablative conditions, including pyrolysis effects due to the interaction between hypersonic boundary layers and the thermal protection system (TPS). A conceptual aeroshell shoulder design, which undergoes mission-relevant flow and material conditions, is selected for the demonstration purpose. LAURA, a structured flow solver, is used to solve flow around the shoulder at several trajectory points of a flight path. The aerothermal dataset obtained from LAURA is used to enforce boundary conditions on the aeroshell wall to simulate ablation processes. The two-layered material system is stacked with HEEET (TPS) and Aluminum (actual material). A set of base parameters, such as the angle of material orientation with respect to the flow direction, convective heat-transfer co-efficient, and aerothermal boundary conditions on the rear end of the HEEET material layer, is selected to conduct a base-case simulation. A small amount of recession was observed, indicating that the design should be fine to go through the selected flow and material conditions. Furthermore, the parameters mentioned above are individually altered and are observed to affect the shoulder design's recession compared to the base case. Verification of our Icarus setup was also carried out using a one-dimensional grid and FIAT, a one-dimensional material-response solver, to build credibility for our results. As the current work is an uncoupled fluid-material-response simulation, a local sharp mesh deformation in the recessed surface near the shoulder corner is observed.

Prakash Shrestha↗

NASA NTRS2010

What if Things Get Worse? Really Grand Challenges for Modeling and Simulation in a Risky and Complex World or Modeling and Simulation for the "Greater Good"?

Today Modeling and Simulation-- ---as an important practice or industry or area of expertise ----- is at a complex crossroad - a sort of cyber-highway--where these complexities meet-technical, economic, environmental, geopolitical and cultural. They may converge or collide. Let's not kid ourselves. It is all too much for anyone person or organization Malcolm Gladwell said it. "We have constructed a world in which the potential for high tech catastrophe is embedded in the fabric of everyday life." We are surrounded by problems that scream at us from our television, Internet and social networks along with billboards and protest signs. We face not just high tech catastrophes but, also, landslides, earthquakes, tornados, floods and hurricanes and large-scale criminality. Evil, war, famine and pestilence have not gone away. It is all too much to think about. My friend, George Peabody, who taught me everything I know about power said that addressing such issues requires that we constantly build our network, information resources and the credibility and visibility of our work. That is how we will build the power of simulation so it can change the world --even maybe, save it. We need all the help we can get and give one another because our human early warning systems appear to be out of kilter. We seem to have trouble imagining how small failings can continue to lead to catastrophic disaster. Think about O-rings and blowout preventers. One is reminded of the old nursery rhyme, "For want of a nail, a shoe was lost! for want of a shoe the horse was lost! for want of a rider the battle was lost and so the kingdom fell." Although the investigation will take more time for real answers, it is worrisome that a rig worker reported to the BBC that-- weeks before the explosion of Deep Ocean Horizon. -he identified a leak in the oil rig's safety equipment -the Control Pod of the blowout preventer which has giant shears designed to cut and seal off the well's main pipe. With both electronics and hydraulics, these are effectively the brains of the blowout preventer. No one fixed it, he alleges, they just shut it down and relied on the other control pod -an act deemed unacceptable by petroleum expert, Tad Patzek, at the University of Texas. The US Congress has identified numerous other problems with the blowout preventer, including design problems and unexpected modifications.

Fifrey, Priscilla↗

NASA NTRS2014

Integrated Medical Model Verification, Validation, and Credibility

The Integrated Medical Model (IMM) was designed to forecast relative changes for a specified set of crew health and mission success risk metrics by using a probabilistic (stochastic process) model based on historical data, cohort data, and subject matter expert opinion. A probabilistic approach is taken since exact (deterministic) results would not appropriately reflect the uncertainty in the IMM inputs. Once the IMM was conceptualized, a plan was needed to rigorously assess input information, framework and code, and output results of the IMM, and ensure that end user requests and requirements were considered during all stages of model development and implementation. METHODS: In 2008, the IMM team developed a comprehensive verification and validation (VV) plan, which specified internal and external review criteria encompassing 1) verification of data and IMM structure to ensure proper implementation of the IMM, 2) several validation techniques to confirm that the simulation capability of the IMM appropriately represents occurrences and consequences of medical conditions during space missions, and 3) credibility processes to develop user confidence in the information derived from the IMM. When the NASA-STD-7009 (7009) was published, the IMM team updated their verification, validation, and credibility (VVC) project plan to meet 7009 requirements and include 7009 tools in reporting VVC status of the IMM. RESULTS: IMM VVC updates are compiled recurrently and include 7009 Compliance and Credibility matrices, IMM VV Plan status, and a synopsis of any changes or updates to the IMM during the reporting period. Reporting tools have evolved over the lifetime of the IMM project to better communicate VVC status. This has included refining original 7009 methodology with augmentation from the NASA-STD-7009 Guidance Document. End user requests and requirements are being satisfied as evidenced by ISS Program acceptance of IMM risk forecasts, transition to an operational model and simulation tool, and completion of service requests from a broad end user consortium including Operations, Science and Technology Planning, and Exploration Planning. CONCLUSIONS: The VVC approach established by the IMM project of combining the IMM VV Plan with 7009 requirements is comprehensive and includes the involvement of end users at every stage in IMM evolution. Methods and techniques used to quantify the VVC status of the IMM have not only received approval from the local NASA community but have also garnered recognition by other federal agencies seeking to develop similar guidelines in the medical modeling community.

Validation↗

NASA NTRS2015

Integrated Medical Model (IMM) Project Verification, Validation, and Credibility (VVandC)

The Integrated Medical Model (IMM) Project supports end user requests by employing the Integrated Medical Evidence Database (iMED) and IMM tools as well as subject matter expertise within the Project. The iMED houses data used by the IMM. The IMM is designed to forecast relative changes for a specified set of crew health and mission success risk metrics by using a probabilistic model based on historical data, cohort data, and subject matter expert opinion. A stochastic approach is taken because deterministic results would not appropriately reflect the uncertainty in the IMM inputs. Once the IMM was conceptualized, a plan was needed to rigorously assess input information, framework and code, and output results of the IMM, and ensure that end user requests and requirements were considered during all stages of model development and implementation, as well as lay the foundation for external review and application. METHODS: In 2008, the Project team developed a comprehensive verification and validation (VV) plan, which specified internal and external review criteria encompassing 1) verification of data and IMM structure to ensure proper implementation of the IMM, 2) several validation techniques to confirm that the simulation capability of the IMM appropriately represents occurrences and consequences of medical conditions during space missions, and 3) credibility processes to develop user confidence in the information derived from the IMM. When the NASA-STD-7009 (7009) [1] was published, the Project team updated their verification, validation, and credibility (VVC) project plan to meet 7009 requirements and include 7009 tools in reporting VVC status of the IMM. Construction of these tools included meeting documentation and evidence requirements sufficient to meet external review success criteria. RESULTS: IMM Project VVC updates are compiled recurrently and include updates to the 7009 Compliance and Credibility matrices. Reporting tools have evolved over the lifetime of the IMM Project to better communicate VVC status. This has included refining original 7009 methodology with augmentation from the HRP NASA-STD-7009 Guidance Document working group and the NASA-HDBK-7009 [2]. End user requests and requirements are being satisfied as evidenced by ISS Program acceptance of IMM risk forecasts, transition to an operational model and simulation tool, and completion of service requests from a broad end user consortium including operations, science and technology planning, and exploration planning. IMM v4.0 is slated for operational release in the FY015 and current VVC assessments illustrate the expected VVC status prior to the completion of customer lead external review efforts. CONCLUSIONS: The VVC approach established by the IMM Project of incorporating Project-specific recommended practices and guidelines for implementing the 7009 requirements is comprehensive and includes the involvement of end users at every stage in IMM evolution. Methods and techniques used to quantify the VVC status of the IMM Project represented a critical communication tool in providing clear and concise suitability assessments to IMM customers. These processes have not only received approval from the local NASA community but have also garnered recognition by other federal agencies seeking to develop similar guidelines in the medical modeling community.

Walton, M.↗

DOE OSTI2025

Robust Solution Verification Experiments on Nonuniform Meshes

The activities of verification, validation, and uncertainty quantification (VVUQ) provide a comprehensive means to assess the credibility of computational models. Within VVUQ, solution verification assesses numerical errors and evaluates whether the simulation is sufficiently accurate for its intended applications. As computational modeling gains traction in the development of complex, high-consequence systems, the need for robust solution verification intensifies, particularly because experimental data for these systems are often limited. This work examines improvements in the robustness of Richardson extrapolation (RE), a method commonly used in solution verification to study the discretization error of computational models using a power law. Nonuniform mesh refinement is discussed alongside other pollutants that affect the robustness of the power law model. Maximum likelihood estimation (MLE) is proposed as a robust strategy to address the uncertainty generated by nonuniform mesh refinement. An exploratory computational fluid dynamics (CFD) study of a 2D planar Poiseuille flow is conducted to determine if nonuniform mesh noise can be modeled with this MLE approach for more robust RE.

Weinmeister, Justin [ORNL] (ORCID:0000000160090237↗