Variational Autoencoders in Inverse Problems and Optimal Experiment Design
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Aquino, Wilkins [Sandia National Laboratories (SNL↗
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Results for “Experiment Optimization”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Adaptively Optimizing Experiments: Past, Present, and Future
This is a presentation for the May 31 - June 3, 2023, SIAM conference with the goal to present advances in mathematical modeling and a case study as part of the Carbon Capture Simulation Initiative.
Dowling, Alexander↗
The PARADIGM Project: An Integral Experiment Optimized to Reduce Plutonium Intermediate Energy Nuclear Data Uncertainties
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Cutler, Theresa Elizabeth↗
Investigating Fission Reaction Rate Ratio Sensitivities [Slides]
One EUCLID project goal is to create a NEW capability in the MCNP6 code. This is being tested on reaction rate sensitivities and compared with SENSMG results. Reaction rate ratio sensitivities were added to EUCLID sensitivity library and investigated to determine value toward designing optimized experiments aimed at reducing compensating errors in nuclear data. The use of adjustment using multiple responses (and underlying/required capabilities) may benefit many applications. These include a tool for adjustment using multiple integral responses (ND adjustment and validation community); sensitivities of additional responses (ND adjustment and validation community); sensitivity capabilities (users in many application areas including safeguards/nonproliferation, criticality safety, etc.); and experiment optimization capability (applications which can benefit from integral experiments). Team is working to build and test future tools and to understand compensating errors
235U↗
Sensitivity-based Experiment Design Optimization for a Molybdenum Critical Experiment
A lack of intermediate molybdenum benchmarks in the ICSBEP has been identified by LANL, Y-12, and IRSN. This lacking adversely effects criticality safety operations and leaves new differential molybdenum data unvalidated. NCERC is proposing a series of intermediate integral experiments to better the understanding of molybdenum systems. Using MCNP6.2 with the ENDF/B-VIII.0 nuclear data library a single unmoderated and four moderated system designs were identified using a sensitivity optimization method. Each proposed system was found to be at least twice as sensitive to the 95 Mo capture cross section in the URR as the sole existing intermediate molybdenum benchmark in the ISCBEP handbook. The addition of a new molybdenum sensitive intermediate system would improve future nuclear data evaluations.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments
Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined a priori with the ability to shift the trajectory of the optimization based on human-identified findings during the experiment is lacking. Thus, to highlight the best of both human operators and AI-driven experiments, here we present the development of a human–AI collaborated experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly with human real-time feedback. Here, the human guidance overpowers AI at early iteration when prior knowledge (uncertainty) is minimal (higher), while the AI overpowers the human during later iterations to accelerate the process with the human-assessed goal. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and in real-time on an atomic force microscope, with human assessment to find symmetric hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human–AI approaches for curiosity driven exploration of systems across experimental domains.
36 MATERIALS SCIENCE↗
Design Optimization for EUROPA Critical Experiment
The Experiment for Unresolved Region Of Plutonium Actinides (EUROPA) is an integral critical experiment currently being designed to target the intermediate energy region of plutonium. Intermediate energies, those between 0.625 eV - 100 keV, contain the end of resolved and beginning of the unresolved resonance region, making experiments in this energy range prudent for validating the representation of cross sections in this transition region. Below is the preliminary design of the experiment to be performed at the National Criticality Experiments Research Center (NCERC). Experiment optimization required an exhaustive down selection of several moderating, absorbing, and reflecting materials using Particle Swarm Optimization (PSO) in order to achieve maximum sensitivity to the intermediate energy region.
07 ISOTOPE AND RADIATION SOURCES↗
Hardware-Efficient Quantum Optimization Layered Algorithms and Experiments
Quantum optimization algorithms, such as QAOA, that implement parametrized stochastic optimization solvers attempt to identify low-energy solutions of Ising systems by exploiting available quantum effects in noisy-intermediate scale machines. Engineering a well-performing parametrized quantum optimization circuit is indeed an exercise in balancing the trade-off between expressivity and implementation complexity. We show that, for MaxCut QAOA circuits defined on native hardware topology (Rigetti’s Aspen Quantum Processors), error-mitigation techniques recover simulated features of the noiseless theory. Moreover, we explore a design space for QAOA-like ansatze that perform well in theory as well as in hardware for fully-connected problems. We also discuss how efficient coherence and entanglement detection methods that could be coupled with quantum optimization experiments require only linear overhead in benchmarking time.
quantum computing↗
Multidisciplinary Optimization Branch Experience Using iSIGHT Software
The Multidisciplinary Optimization (MDO) Branch at NASA Langley Research Center is investigating frameworks for supporting multidisciplinary analysis and optimization research. An optimization framework call improve the design process while reducing time and costs. A framework provides software and system services to integrate computational tasks and allows the researcher to concentrate more on the application and less on the programming details. A framework also provides a common working environment and a full range of optimization tools, and so increases the productivity of multidisciplinary research teams. Finally, a framework enables staff members to develop applications for use by disciplinary experts in other organizations. Since the release of version 4.0, the MDO Branch has gained experience with the iSIGHT framework developed by Engineous Software, Inc. This paper describes experiences with four aerospace applications: (1) reusable launch vehicle sizing, (2) aerospike nozzle design, (3) low-noise rotorcraft trajectories, and (4) acoustic liner design. All applications have been successfully tested using the iSIGHT framework, except for the aerospike nozzle problem, which is in progress. Brief overviews of each problem are provided. The problem descriptions include the number and type of disciplinary codes, as well as all estimate of the multidisciplinary analysis execution time. In addition, the optimization methods, objective functions, design variables, and design constraints are described for each problem. Discussions on the experience gained and lessons learned are provided for each problem. These discussions include the advantages and disadvantages of using the iSIGHT framework for each case as well as the ease of use of various advanced features. Potential areas of improvement are identified.
Padula, S. L.↗
Multidisciplinary Optimization Branch Experience Using iSIGHT Software
The Multidisciplinary Optimization (MDO) Branch at NASA Langley is investigating frameworks for supporting multidisciplinary analysis and optimization research. A framework provides software and system services to integrate computational tasks and allows the researcher to concentrate more on the application and less on the programming details. A framework also provides a common working environment and a full range of optimization tools, and so increases the productivity of multidisciplinary research teams. Finally, a framework enables staff members to develop applications for use by disciplinary experts in other organizations. This year, the MDO Branch has gained experience with the iSIGHT framework. This paper describes experiences with four aerospace applications, including: (1) reusable launch vehicle sizing, (2) aerospike nozzle design, (3) low-noise rotorcraft trajectories, and (4) acoustic liner design. Brief overviews of each problem are provided, including the number and type of disciplinary codes and computation time estimates. In addition, the optimization methods, objective functions, design variables, and constraints are described for each problem. For each case, discussions on the advantages and disadvantages of using the iSIGHT framework are provided as well as notes on the ease of use of various advanced features and suggestions for areas of improvement.
Padula, S. L.↗
Optimization of experiment resource utilization during manned space station missions.
Mission simulation mathematical modeling technology developed for optimization of experiment program management and operational planning for manned space station missions
Llewellyn, C. P.↗
LDRD 226360 Final Project Report: Simulated X-ray Diffraction and Machine Learning for Optimizing Dynamic Experiment Analysis
This report is the final documentation for the one-year LDRD project 226360: Simulated X-ray Diffraction and Machine Learning for Optimizing Dynamic Experiment Analysis. As Sandia has successfully developed in-house X-ray diffraction tools for study of atomic structure in experiments, it has become increasingly important to develop computational analysis methods to support these experiments. When dynamically compressed lattices and orientations are not known a priori, the identification requires a cumbersome and sometimes intractable search of possible final states. These final states can include phase transition, deformation and mixed/evolving states. Our work consists of three parts: (1) development of an XRD simulation tool and use of traditional data science methods to match XRD patterns to experiments; (2) development of ML-based models capable of decomposing and identifying the lattice and orientation components of multicomponent experimental diffraction patterns; and (3) conducting experiments which showcase these new analysis tools in the study of phase transition mechanisms. Our target material has been cadmium sulfide, which exhibits complex orientation-dependent phase transformation mechanisms. In our current one-year LDRD, we have begun the analysis of high-quality c-axis CdS diffraction data from DCS and Thor experiments, which had until recently eluded orientation identification.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Sensitivity-based Similarity Metrics for New Experiment Design Optimization
The nuclear data used in advanced reactor simulations requires validation. Data from nuclear criticality experiments can provide this validation. New nuclear criticality experiment design requires extensive knowledge and expert judgement such that the experimental design parameters are selected in such a way to keep the experiment subcritical. To aide in this experimental design process, professionals can utilize sensitivity and uncertainty analysis. Sensitivity and uncertainty analysis relies on matching new application experiments with currently existing benchmark experiments. Currently, there is functionality in the Whisper 1.1 software package to calculate a similarity metric based on neutron multiplication factor sensitivity coefficients between a new application designed by the user and existing International Criticality Safety Benchmark Experiment Project (ICSBEP) benchmarks. The Whisper 1.1 software package is included in Monte Carlo N-Particle ® Code Version 6.21 (MCNP ® 6.2). This work is geared toward expanding this capability to new similarity metrics based on beta-effective sensitivity coefficients and reactivity coefficient sensitivity coefficients. While the investigation of these sensitivity coefficients is presented in detail in separate works at this same conference, this work will be primarily focused on studying the similarity metrics in more detail. These similarity metrics will then be incorporated into the optimization algorithms used for experiment design in EUCLID (Experiments Underpinned by Computational Learning for Improvements in nuclear Data), which is a Los Alamos National Laboratory (LANL) project designed to constrain nuclear data of interest, such that adjustments can be made to possible inaccuracies. A more detailed optimization can be subsequently performed by breaking down these similarity metrics by isotope, reaction, and energy.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Numerical Optimization Using Computer Experiments
Engineering design optimization often gives rise to problems in which expensive objective functions are minimized by derivative-free methods. We propose a method for solving such problems that synthesizes ideas from the numerical optimization and computer experiment literatures. Our approach relies on kriging known function values to construct a sequence of surrogate models of the objective function that are used to guide a grid search for a minimizer. Results from numerical experiments on a standard test problem are presented.
Trosset, Michael W.↗
Selection of a Pair of Experiments to Optimally Reduce Uncertainty in Targeted Nuclear Data
We propose a novel process to select a pair of differential and integral experiments that best reduce uncertainties in targeted 239 Pu nuclear data while compressing the current nuclear data pipeline from 20 to 3 years. 239 Pu nuclear data are poorly understood for neutrons in the intermediate energy range due to sparsity and uncertainty in historical experiments. New experiments targeting this range will enable better understanding of these nuclear data, but choosing the ideal experiments to conduct is challenging. Beginning with a prior distribution represented by samples of nuclear data generated from theory, generalized least squares adjustments are made to incorporate data from historical experiments. To quantify potential uncertainty reduction obtainable from a pair of candidate experiments, we compute the D-optimality criterion of the posterior covariance of intermediate energy range nuclear data compared to the equivalent covariance after additional adjustment to the pair of candidate experiments. Repeating the process for each of many candidate pairs facilitates the final selection. Results support 63 Cu total cross section measurements for differential experiments and alumina and alumina/graphite configurations for integral experiments. This analysis enables choosing differential and integral experiments to be executed concurrently while shortening decision times relative to the current nuclear data pipeline.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
BISON fuel performance modeling optimization for experiment X447 and X447A using axial swelling and cladding strain measurements
With the recent need to qualify new reactor designs such as the Versatile Test Reactor (VTR), fuel performance calculations need to be performed to determine safety criteria of the proposed designs. In order to validate the fuel performance results obtained by a fuel performance code, BISON, for new reactor designs, legacy fuel from EBR-II and FFTF MFF with Post -Irradiation Examination (PIE) data need to be used as validation cases to benchmark models. Here in this work, BISON has been paired with the Fuels Irradiation & Physics Database (FIPD) and IFR Materials Information System (IMIS) to supply PIE data for comparison with simulations of EBR-II experiments X447/X447A. X447/X447A were assessed by implementing models for Fuel Cladding Chemical Interaction (FCCI) within BISON and optimizing the friction coefficient between the fuel surface and the cladding, the anisotropic swelling factor, and the HT9 first thermal creep scalar (which scales the first term in the HT9 creep equation) to best match the PIE axial fuel swelling height and cladding profilometry for all pins in X447/X447A. The optimal values were found using a generic algorithm developed to select different values for the three parameters until end criteria was met and error couldn’t be reduced further. The BISON-simulated cladding profilometry was evaluated using Standard Error of the Estimate (SEE) to account for the profile shape of the cladding profilometry. Optimal values for the friction coefficient, anisotropic fuel swelling factor, and HT9 first thermal creep scalar were found to best fit the BISON simulation results to the PIE measurements found in IMIS and FIPD. Improvements to current models are suggested to account for the underprediction of fuel swelling at low burnups and the overprediction of fuel swelling at higher burnups observed for the axial fuel swelling height. Although two pins in EBR-II X447/X447A (DP70 and DP75) were known to fail due to FCCI, none of the pins simulated in BISON reached a cumulative damage fraction (CDF) above 0.008 with FCCI correlations coupled in the BISON simulations. The error estimate generated for all pins in X447/X447A using optimal values was 209 µm, which is deemed acceptable.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Use of Taguchi design of experiments to optimize and increase robustness of preliminary designs
The research performed this summer includes the completion of work begun last summer in support of the Air Launched Personnel Launch System parametric study, providing support on the development of the test matrices for the plume experiments in the Plume Model Investigation Team Project, and aiding in the conceptual design of a lunar habitat. After the conclusion of last years Summer Program, the Systems Definition Branch continued with the Air Launched Personnel Launch System (ALPLS) study by running three experiments defined by L27 Orthogonal Arrays. Although the data was evaluated during the academic year, the analysis of variance and the final project review were completed this summer. The Plume Model Investigation Team (PLUMMIT) was formed by the Engineering Directorate to develop a consensus position on plume impingement loads and to validate plume flowfield models. In order to obtain a large number of individual correlated data sets for model validation, a series of plume experiments was planned. A preliminary 'full factorial' test matrix indicated that 73,024 jet firings would be necessary to obtain all of the information requested. As this was approximately 100 times more firings than the scheduled use of Vacuum Chamber A would permit, considerable effort was needed to reduce the test matrix and optimize it with respect to the specific objectives of the program. Part of the First Lunar Outpost Project deals with Lunar Habitat. Requirements for the habitat include radiation protection, a safe haven for occasional solar flare storms, an airlock module as well as consumables to support 34 extra vehicular activities during a 45 day mission. The objective for the proposed work was to collaborate with the Habitat Team on the development and reusability of the Logistics Modules.
Carrasco, Hector R.↗
Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts
Investigation of Li metal and ionic compounds through experimental and theoretical spectroscopy has been of tremendous interest due to their prospective applications in Li-metal and Li-ion batteries. Li K-edge soft X-ray absorption spectroscopy (sXAS) provides the most direct spectroscopic characterization; unfortunately, due to the low core-level energy and the highly reactive surface, Li-K sXAS of Li metal has been extremely challenging, as evidenced by many controversial reports. Here, through controlled and ultra-high energy resolution experiments of two kinds of in situ prepared samples, we report the intrinsic Li-K sXAS of Li-metal that displays a prominent leading peak that has not been revealed before. Furthermore, theoretical simulations show that, due to the low number of valence electrons in Li, the Li-K sXAS is strongly affected by the response of the valence electrons to the core hole. We successfully reproduce the Li-K sXAS by state-of-the-art calculations with considerations of a number of relevant parameters such as temperature, energy resolution, and, especially, contributions from transitions which are forbidden in the single-particle treatment. Such a comparative experimental and theoretical investigation is further extended to a series of Li ionic compounds, which highlight the importance of considering the total and single-particle energies for obtaining an accurate alignment of the spectra. Furthermore, our work provides the first reliable Li-K sXAS of the Li metal surface with advanced theoretical calculations. The experimental and theoretical results provide a critical benchmark for studying Li chemistry in both metallic and ionic states.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗