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At least 1,801 records · Page 100

Adaptively driven X-ray diffraction guided by machine learning for autonomous phase identification

Machine learning (ML) has become a valuable tool to assist and improve materials characterization, enabling automated interpretation of experimental results with techniques such as X-ray diffraction (XRD) and electron microscopy. Because ML models are fast once trained, there is a key opportunity to bring interpretation in-line with experiments and make on-the-fly decisions to achieve optimal measurement effectiveness, which creates broad opportunities for rapid learning and information extraction from experiments. Here, we demonstrate such a capability with the development of autonomous and adaptive XRD. By coupling an ML algorithm with a physical diffractometer, this method integrates diffraction and analysis such that early experimental information is leveraged to steer measurements toward features that improve the confidence of a model trained to identify crystalline phases. We validate the effectiveness of an adaptive approach by showing that ML-driven XRD can accurately detect trace amounts of materials in multi-phase mixtures with short measurement times. The improved speed of phase detection also enables in situ identification of short-lived intermediate phases formed during solid-state reactions using a standard in-house diffractometer. Our findings showcase the advantages of in-line ML for materials characterization and point to the possibility of more general approaches for adaptive experimentation.

36 MATERIALS SCIENCE↗

Proceedings of the Sixth NASA Langley Formal Methods (LFM) Workshop

Today's verification techniques are hard-pressed to scale with the ever-increasing complexity of safety critical systems. Within the field of aeronautics alone, we find the need for verification of algorithms for separation assurance, air traffic control, auto-pilot, Unmanned Aerial Vehicles (UAVs), adaptive avionics, automated decision authority, and much more. Recent advances in formal methods have made verifying more of these problems realistic. Thus we need to continually re-assess what we can solve now and identify the next barriers to overcome. Only through an exchange of ideas between theoreticians and practitioners from academia to industry can we extend formal methods for the verification of ever more challenging problem domains. This volume contains the extended abstracts of the talks presented at LFM 2008: The Sixth NASA Langley Formal Methods Workshop held on April 30 - May 2, 2008 in Newport News, Virginia, USA. The topics of interest that were listed in the call for abstracts were: advances in formal verification techniques; formal models of distributed computing; planning and scheduling; automated air traffic management; fault tolerance; hybrid systems/hybrid automata; embedded systems; safety critical applications; safety cases; accident/safety analysis.

Rozier, Kristin Yvonne↗

Aerodynamic influence coefficient method using singularity splines

A numerical lifting surface formulation, including computed results for planar wing cases is presented. This formulation, referred to as the vortex spline scheme, combines the adaptability to complex shapes offered by paneling schemes with the smoothness and accuracy of loading function methods. The formulation employes a continuous distribution of singularity strength over a set of panels on a paneled wing. The basic distributions are independent, and each satisfied all the continuity conditions required of the final solution. These distributions are overlapped both spanwise and chordwise. Boundary conditions are satisfied in a least square error sense over the surface using a finite summing technique to approximate the integral. The current formulation uses the elementary horseshoe vortex as the basic singularity and is therefore restricted to linearized potential flow. As part of the study, a non planar development was considered, but the numerical evaluation of the lifting surface concept was restricted to planar configurations. Also, a second order sideslip analysis based on an asymptotic expansion was investigated using the singularity spline formulation.

Mercer, J. E.↗

Extension of transonic flow computational concepts in the analysis of cavitated bearings

An analogy between the mathematical modeling of transonic potential flow and the flow in a cavitating bearing is described. Based on the similarities, characteristics of the cavitated region and jump conditions across the film reformation and rupture fronts are developed using the method of weak solutions. The mathematical analogy is extended by utilizing a few computational concepts of transonic flow to numerically model the cavitating bearing. Methods of shock fitting and shock capturing are discussed. Various procedures used in transonic flow computations are adapted to bearing cavitation applications, for example, type differencing, grid transformation, an approximate factorization technique, and Newton's iteration method. These concepts have proved to be successful and have vastly improved the efficiency of numerical modeling of cavitated bearings.

Vijayaraghavan, D.↗

Extension of transonic flow computational concepts in the analysis of cavitated bearings

An analogy between the mathematical modeling of transonic potential flow and the flow in a cavitating bearing is described. Based on the similarities, characteristics of the cavitated region and jump conditions across the film reformation and rupture fronts are developed using the method of weak solutions. The mathematical analogy is extended by utilizing a few computational concepts of transonic flow to numerically model the cavitating bearing. Methods of shock fitting and shock capturing are discussed. Various procedures used in transonic flow computations are adapted to bearing cavitation applications, for example, type differencing, grid transformation, an approximate factorization technique, and Newton's iteration method. These concepts have proved to be successful and have vastly improved the efficiency of numerical modeling of cavitated bearings.

Vijayaraghavan, D.↗

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes for the compressible Euler and Navier-Stokes equations has been developed and verified by the authors and collaborators. These schemes are suitable for the problems in question. Basically, the scheme consists of sixth-order or higher non-dissipative spatial difference operators as the base scheme. To control the amount of numerical dissipation, multiresolution wavelets are used as sensors to adaptively limit the amount and to aid the selection and/or blending of the appropriate types of numerical dissipation to be used. Magnetohydrodynamics (MHD) waves play a key role in drag reduction in highly maneuverable high speed combat aircraft, in space weather forecasting, and in the understanding of the dynamics of the evolution of our solar system and the main sequence stars. Although there exist a few well-studied second and third-order high-resolution shock-capturing schemes for the MHD in the literature, these schemes are too diffusive and not practical for turbulence/combustion MHD flows. On the other hand, extension of higher than third-order high-resolution schemes to the MHD system of equations is not straightforward. Unlike the hydrodynamic equations, the inviscid MHD system is non-strictly hyperbolic with non-convex fluxes. The wave structures and shock types are different from their hydrodynamic counterparts. Many of the non-traditional hydrodynamic shocks are not fully understood. Consequently, reliable and highly accurate numerical schemes for multiscale MHD equations pose a great challenge to algorithm development. In addition, controlling the numerical error of the divergence free condition of the magnetic fields for high order methods has been a stumbling block. Lower order methods are not practical for the astrophysical problems in question. We propose to extend our hydrodynamics schemes to the MHD equations with several desired properties over commonly used MHD schemes.

Sjoegreen, Bjoern↗

Bayesian Optimization of Non-Invariant Systems with Constraints Developed for Application to the ECR Ion Source VENUS

In this work, we consider the optimization of non-invariant systems with both safety and control constraints. We present a new approach based on Bayesian optimization for the dynamic, safe and controlled optimization of such systems. Although there are other possible use cases, we focus on the application to the electron cyclotron resonance ion source VENUS. From experimental data, we have observed that VENUS behaves to first order as a non-invariant dynamic system with moving areas of instability. Our novel approach aims at providing a tool that can maintain system optimization in a safe way. This is accomplished by making sure the objective function, the beam current in the case of VENUS, does not fall under an operational minimum, while simultaneously requiring the optimization to avoid areas where VENUS is unstable. We compare the result of our approach on synthetic data modeled to mimic the behavior of VENUS with two methods from the literature, a standard Bayesian optimizer and a safe Bayesian optimizer, both adapted to deal with dynamic systems. A cross Student T-test is conducted to show the significance of the improvement given by the new method we introduce here, regarding the two preexisting methods we compared to. The results of the tests conducted on synthetic data show that the proposed method succeeds at maintaining the system optimized and obeys the predefined constraints better than the literature methods explored.

Bayesian optimization↗

OTIS 3.2 Software Released

Trajectory, mission, and vehicle engineers concern themselves with finding the best way for an object to get from one place to another. These engineers rely upon special software to assist them in this. For a number of years, many engineers have used the OTIS program for this assistance. With OTIS, an engineer can fully optimize trajectories for airplanes, launch vehicles like the space shuttle, interplanetary spacecraft, and orbital transfer vehicles. OTIS provides four modes of operation, with each mode providing successively stronger optimization capability. The most powerful mode uses a mathematical method called implicit integration to solve what engineers and mathematicians call the optimal control problem. OTIS 3.2, which was developed at the NASA Glenn Research Center, is the latest release of this industry workhorse and features new capabilities for parameter optimization and mission design. OTIS stands for Optimal Control by Implicit Simulation, and it is implicit integration that makes OTIS so powerful at solving trajectory optimization problems. Why is this so important? The optimization process not only determines how to get from point A to point B, but it can also determine how to do this with the least amount of propellant, with the lightest starting weight, or in the fastest time possible while avoiding certain obstacles along the way. There are numerous conditions that engineers can use to define optimal, or best. OTIS provides a framework for defining the starting and ending points of the trajectory (point A and point B), the constraints on the trajectory (requirements like "avoid these regions where obstacles occur"), and what is being optimized (e.g., minimize propellant). The implicit integration method can find solutions to very complicated problems when there is not a lot of information available about what the optimal trajectory might be. The method was first developed for solving two-point boundary value problems and was adapted for use in OTIS. Implicit integration usually allows OTIS to find solutions to problems much faster than programs that use explicit integration and parametric methods. Consequently, OTIS is best suited to solving very complicated and highly constrained problems.

Riehl, John P.↗

High resolution frequency analysis techniques with application to the redshift experiment

High resolution frequency analysis methods, with application to the gravitational probe redshift experiment, are discussed. For this experiment a resolution of .00001 Hz is required to measure a slowly varying, low frequency signal of approximately 1 Hz. Major building blocks include fast Fourier transform, discrete Fourier transform, Lagrange interpolation, golden section search, and adaptive matched filter technique. Accuracy, resolution, and computer effort of these methods are investigated, including test runs on an IBM 360/65 computer.

Decher, R.↗

Charged particle tracking with quantum annealing optimization

Abstract At the High Luminosity Large Hadron Collider (HL-LHC), traditional track reconstruction techniques that are critical for physics analysis will need to be upgraded to scale with track density. Quantum annealing has shown promise in its ability to solve combinatorial optimization problems amidst an ongoing effort to establish evidence of a quantum speedup. As a step towards exploiting such potential speedup, we investigate a track reconstruction approach by adapting the existing geometric Denby-Peterson (Hopfield) network method to the quantum annealing framework for HL-LHC conditions. We develop additional techniques to embed the problem onto existing and near-term quantum annealing hardware. Results using simulated annealing and quantum annealing with the D-Wave 2X system on the TrackML open dataset are presented, demonstrating the successful application of a quantum annealing algorithm to the track reconstruction challenge. We find that combinatorial optimization problems can effectively reconstruct tracks, suggesting possible applications for fast hardware-specific implementations at the HL-LHC while leaving open the possibility of a quantum speedup for tracking.

97 MATHEMATICS AND COMPUTING↗

QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic Structure

Here, we introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz construction, time evolution, and state-vector emulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms, including variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, and quantum Krylov methods. We highlight two features of QForte: (i) how the Python class structure of QForte enables the facile implementation of new algorithms, and (ii) how existing algorithms can be executed in just a few lines of code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing manufacturing sector disruptions with targeted mitigation strategies

It has become clear in recent decades that manufacturing supply chains are increasingly vulnerable to disruptions of varying geographical scales and intensities. These disruptions—whether intentional, accidental, or resulting from natural disasters—cause failures and capacity reductions to manufacturing infrastructure, with lasting effects that can cascade throughout the manufacturing network. An overall lack of understanding of solutions to mitigate disturbances has rendered the challenge of reducing manufacturing supply chain vulnerability even more difficult. Additionally, the variability of disruptions and their impacts complicates policy maker and stakeholder efforts to plan for specific disruptive scenarios. It is necessary to comprehend different kinds of disturbances and group them based on stakeholder-provided metrics to support planning processes and modeling efforts that promote adaptable, resilient manufacturing supply chains. This paper reviews existing methods for risk management in manufacturing supply chains and the economic and environmental impacts of disruptions. In addition, we develop a framework using agglomerative hierarchical clustering to classify disruptions using U.S. manufacturing network data between 2000 and 2021 and characteristic metrics defined in the literature. Our review identifies five groups of disruptions and discusses both general mitigation methods and strategies targeting each identified group. Further, we highlight gaps in the literature related to estimating and including environmental costs in disaster preparedness and mitigation planning. We also discuss the lack of easily available metrics to quantify environmental impacts of disruptions and how such metrics could be included into our methodology.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Blinking statistics and molecular counting in direct stochastic reconstruction microscopy (dSTORM)

Abstract Motivation Many recent advancements in single-molecule localization microscopy exploit the stochastic photoswitching of fluorophores to reveal complex cellular structures beyond the classical diffraction limit. However, this same stochasticity makes counting the number of molecules to high precision extremely challenging, preventing key insight into the cellular structures and processes under observation. Results Modelling the photoswitching behaviour of a fluorophore as an unobserved continuous time Markov process transitioning between a single fluorescent and multiple dark states, and fully mitigating for missed blinks and false positives, we present a method for computing the exact probability distribution for the number of observed localizations from a single photoswitching fluorophore. This is then extended to provide the probability distribution for the number of localizations in a direct stochastic optical reconstruction microscopy experiment involving an arbitrary number of molecules. We demonstrate that when training data are available to estimate photoswitching rates, the unknown number of molecules can be accurately recovered from the posterior mode of the number of molecules given the number of localizations. Finally, we demonstrate the method on experimental data by quantifying the number of adapter protein linker for activation of T cells on the cell surface of the T-cell immunological synapse. Availability and implementation Software and data available at https://github.com/lp1611/mol_count_dstorm. Supplementary information Supplementary data are available at Bioinformatics online.

Patel, Lekha↗

From Reproducible Edge–Cloud Experimentation to Real-World Practice: The E2Clab Experience

Reproducibility is already difficult in distributed systems; on the computing continuum, it becomes substantially harder. Applications that span sensing devices, edge and fog resources, and cloud platforms must be evaluated across heterogeneous hardware, variable network conditions, cross-layer orchestration decisions, and long-running workflow lifecycles. We use E2Clab as a case study to examine these challenges and their implications for experimental methodology. We explain why reproducible experimentation is harder on the continuum, then revisit E2Clab as an initial response based on explicit modeling of infrastructure, workflow lifecycle, and artifacts. Lastly, we discuss how its evolution toward more realistic application settings can be understood through the lens of Translational Computer Science. We argue that reproducible continuum experimentation requires methods that are rigorous enough for research while remaining adaptable to real-world practice.

42 ENGINEERING↗

Conditional Latent Diffusion for High-Resolution Prediction of Electrochemical Surface Morphology

A conditionally guided generative latent diffusion process that is trained on a set of experimental processing parameters and their associated resulting electron microscope images of the electrodeposition process is able to interpolate between processing parameters in a physically consistent way. Electrodeposition of rhenium with pulse and pulse-reverse waveforms is used as a model system, and the process is adaptable to other electrodeposition, electropolishing, or corrosion processes. The method is able to extrapolate, predicting estimates of material morphologies for experimental setups unseen in the training data. The results are demonstrated with experimental data.

36 MATERIALS SCIENCE↗

AI Model Benchmarking for Nonproliferation Applications: Steel Thread Benchmarking Task Force Technical Report (Rev. 2)

Steel Thread is a NA-22 venture that seeks to build trustworthy, reliable AI models that can be used in a wide variety of nonproliferation tasks. A key aspect of building these models is developing appropriate benchmarks and evaluation methods, which will enable the venture to identify and adapt models to provide the most value in the nonproliferation domain. Benchmarks must be relevant to key tasks in this domain, such as question answering, information retrieval, document summarization and classification, consensus analysis, and image and data analysis. This report 1) provides an overview of benchmark design, evaluation, and challenges; 2) reviews a variety of open benchmarks, with a focus on language models and tasks; and 3) identifies benchmarks that are most relevant to Steel Thread. This report is intended to serve as a basis for further efforts to classify and evaluate benchmarks and their correlation with success on nonproliferation-specific tasks. The Steel Thread venture has defined benchmarks to be a particular combination of a dataset (or datasets) and a metric (or metrics) conceptualized as representing one or more specific tasks or sets of abilities for a specific modality. It is adopted by a research community as a shared framework for comparing methods.1 It includes 1) Data: Labeled (a designated subset not used for training, which could be all the data), 2) Metric: A way to quantify performance, 3) Task/Ability: What the benchmark is testing, 4) Protocol: A structured and repeatable evaluation process, 5) Baseline/Reference Model: For comparison; could be statistical, rule-based, SME-derived, or another model, and 6) Maintenance Plan: to update with new information over time; important for long-term utility. For further clarity, the definition includes what a benchmark, in this context, is not. It is not a corpus of training data, specific to a model (it is intended to apply to a range of models), a universal evaluation of performance, a guarantee that the ‘top’ model on the leaderboard will be the best fit for every specific use case, an all-encompassing proof of a model’s universal quality, nor is it a one-size-fits-all measure of success. It does not cover every real-world constraint (like operational, ethical, or cost considerations), a systems integration test, or a unit test. This definition was inspired by and resulted from discussions within the Steel Thread Benchmarking Task Force. This group was formed to define what we would mean as a benchmark within Steel Thread but persisted as the need to develop a thorough understanding of the large and expanding existing benchmarking space. This technical report is a result of the group’s divide and conquer approach to exploring this space. The release of benchmarks might not be progressing as quickly as model development, but it is moving very fast, as many benchmarks quickly become saturated, when state-of-the-art models score so close to the benchmark’s ceiling that their results are virtually indistinguishable. At that point, the test no longer differentiates between new systems, so researchers usually stop reporting scores as the benchmark no longer informs about improvements from the next generation of models. In the OpenAI announcement of GPT-5, they reported results on six flagship public benchmarks (AIME 2025, SWE-bench Verified, Aider Polyglot, MMMU, HealthBench Hard, GPQA) but the full system-card covers roughly thirty-five separate evaluations, comprising hundreds of test task items in total. There have been some efforts to summarize benchmarks in specific fields, like for text-to-image generation, but these surveys have had a narrow methodology scope. Therefore, a comprehensive survey of all benchmarks or even all benchmarks that could be relevant to Steel Thread is outside of the scope of this report. We chose some specific benchmarks to investigate in detail.

97 MATHEMATICS AND COMPUTING↗

An improved design technique for parameter adaptive control systems.

A parameter adaptive control technique is developed utilizing Liapunov's Direct Method. The design approach represents an improvement over previous methods in that only one derivative network is required for controller implementation. Furthermore, the technique may be applied to plants with right half plane zeros while maintaining a bounded control input.

Gilbart, J. W.↗

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