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At least 73 records · Page 4

SAGE Intrusion Detection System: Sensitivity Analysis Guided Explainability for Machine Learning.

This report details the results of a three-fold investigation of sensitivity analysis (SA) for machine learning (ML) explainability (MLE): (1) the mathematical assessment of the fidelity of an explanation with respect to a learned ML model, (2) quantifying the trustworthiness of a prediction, and (3) the impact of MLE on the efficiency of end-users through multiple users studies. We focused on the cybersecurity domain as the data is inherently non-intuitive. As ML is being using in an increasing number of domains, including domains where being wrong can elicit high consequences, MLE has been proposed as a means of generating trust in a learned ML models by end users. However, little analysis has been performed to determine if the explanations accurately represent the target model and they themselves should be trusted beyond subjective inspection. Current state-of-the-art MLE techniques only provide a list of important features based on heuristic measures and/or make certain assumptions about the data and the model which are not representative of the real-world data and models. Further, most are designed without considering the usefulness by an end-user in a broader context. To address these issues, we present a notion of explanation fidelity based on Shapley values from cooperative game theory. We find that all of the investigated MLE explainability methods produce explanations that are incongruent with the ML model that is being explained. This is because they make critical assumptions about feature independence and linear feature interactions for computational reasons. We also find that in deployed, explanations are rarely used due to a variety of reason including that there are several other tools which are trusted more than the explanations and there is little incentive to use the explanations. In the cases when the explanations are used, we found that there is the danger that explanations persuade the end users to wrongly accept false positives and false negatives. However, ML model developers and maintainers find the explanations more useful to help ensure that the ML model does not have obvious biases. In light of these findings, we suggest a number of future directions including developing MLE methods that directly model non-linear model interactions and including design principles that take into account the usefulness of explanations to the end user. We also augment explanations with a set of trustworthiness measures that measure geometric aspects of the data to determine if the model output should be trusted.

97 MATHEMATICS AND COMPUTING↗

Non-destructive evaluation and machine learning methods for inspection of spent nuclear fuel canisters: A state-of-the-art review

Nuclear energy is among the cleanest and most efficient energy sources currently available. The operation of nuclear power plants (NPPs) produces large amounts of high-level radioactive waste known as spent nuclear fuel (SNF). Currently, large amounts of SNF is stored in dry cask storage systems (DCSSs) for extended interim storage until a permanent disposal solution becomes available. During the extended interim storage, the DCSS, particularly the SNF canisters, may degrade and abnormal conditions may occur. Therefore, non-destructive evaluation (NDE) and machine learning (ML) approaches are necessary for inspection of SNF canisters. This paper presents a state-of-the-art review of literature by summarizing recent progress made on the applications of NDE and ML for inspection of SNF canisters. Sixteen NDE methods are examined and compared: visual inspection, ultrasonic guided waves (UGWs), laser-based approaches, acoustic emission (AE), eddy current testing (ECT), non-invasive acoustic sensing, dynamic modal testing, cosmic ray muons tomography, neutron imaging, gamma rays detection, fiber optical sensors, through-wall communications, X-ray computed tomography (CT), vibrothermography, monoenergetic photon sources, and surface acoustic wave (SAW) sensors. The technology readiness level (TRL) for each method is assessed and compared. Recent publications on ML-enhanced visual inspection, AE, non-invasive acoustic sensing, dynamic modal testing, and neutron imaging for SNF canisters are summarized and future research needs are identified. In conclusion, this review article provides a convenient reference on the state-of-the-art applications of NDE and ML methods for inspection of SNF canisters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Visualization of in-situ chemical flow through sand using neutron radiography

Chemical movement through soil is an important process in agriculture and ecology. Observing the spatial and temporal dynamics of these processes using conventional chemical ecology methods requires techniques that are destructive and/or lack resolution. Neutron radiography has the capability to allow chemical motion through sand/soil to be tracked with high spatial and temporal resolution, and we show that it allows for the motion of hydrophobic and hydrophilic chemicals to be distinguished. This technique can have an important impact on introducing neutron radiography to a wider community and into our understanding of chemical communication dynamics between plants and movement of applied chemicals in agricultural soils.

MORRIS, KATHRYN [Xavier University]↗

Modified metal-organic framework (MOF) compositions, process of making and process of use thereof

This invention relates to modified MOF materials, methods of preparing them and processes using them. A modified MOF of the invention is modified by impregnating a MOF with an inorganic metal salt. The starting MOF contains at least one linker or ligand which contains an aryl amino group as part of its structure. These modified MOFs are able to adsorb either basic or acidic toxic industrial compounds (TIC). The modified MOFs can be used to remove TICs from various gaseous streams such as air.

Weston, Mitchell Hugh↗

Unwrapping Radiograph Target Disassembly Using Adaptive Machine Learning [Slides]

Advanced analysis methods were developed to determine the electron temperature and density evolution of targets disassembly by intense electron beams at DARHT based on shearing interferometer and shadowgraph measurements. New methods have been developed to spatially and temporally resolve electron velocity and temperature, expanding on recently published first results of Aluminum target disassembly. A surrogate model has been created for use in developing Adaptive Machine Learning analysis techniques. The results will also be used to guide the development of the system and experimental approach to future measurements on DARHT Axis-I and a new system to be deployed on DARHT Axis-II.

43 PARTICLE ACCELERATORS↗

The damage Mechanics challenge Results: Participant predictions compared with experiment

In this article, We present results from a recent exercise where participating organizations were asked to provide model-based blind predictions of damage evolution in 3D-printed geomaterial analogue test articles. Participants were provided with a range of data characterizing both the undamaged state (e.g., ultrasonic measurements) and damage evolution (e.g., 3-point bending, unconfined compression, and Brazilian testing) of the material. In this paper, we focus on comparisons between the participants’ predictions and the previously secret challenge problem experimental observations. We present valuable lessons learned for the application of numerical methods to deformation and failure in brittle-ductile materials. The exercise also enables us to identify which specific types of calibration data were of most utility to the participants in developing their predictions. Further, we identify additional data that would have been useful for participants to improve the confidence of their predictions. Consequently, this work improves our understanding of how to better characterize a material to enable more accurate prediction of damage and failure propagation in natural and engineered brittle-ductile materials.

36 MATERIALS SCIENCE↗

Neutron Interferometric methods and quantum sensing

Advances in material science and engineering make it possible to access artificial materials or ‘metamaterial’ properties and structures on the length scale comparable to the wavelength of ultracold neutrons ~ 100 nm. Strong neutron scattering effects such as Anderson localization, resonance scattering may be studied in the laboratory according to our recent theoretical studies. UCN interferometry and high-resolution spectroscopy (sub-pico-electronvolt resolution) in neutronic metamaterials are examples of new experimental possibilities that can probe quantum gravitational states of neutrons, and quantum sensing based on ultracold neutrons.

36 MATERIALS SCIENCE↗

First experimental study of multiple orientation muon tomography, with image optimization in sparse data environments

Due to the high penetrating power of cosmic ray muons, they can be used to probe very thick and dense objects. As charged particles, they can be tracked by ionization detectors, determining the position and direction of the muons. With detectors on either side of an object, particle direction changes can be used to extract scattering information within an object. This can be used to produce a scattering intensity image within the object related to density and atomic number. Such imaging is typically performed with a single detector-object orientation, taking advantage of the more intense downward flux of muons, producing planar imaging with some depth-of-field information in the third dimension. Several simulation studies have been published with multi-orientation tomography, which can form a three-dimensional representation faster than a single orientation view. In this work we present the first experimental multiple orientation muon tomography study. Experimental muon-scatter based tomography was performed using a concrete filled steel drum with several different metal wedges inside, between detector planes. Data was collected from different detector-object orientations by rotating the steel drum. The data collected from each orientation were then combined using two different tomographic methods. Results showed that using a combination of multiple depth-of-field reconstructions, rather than a traditional inverse Radon transform approach used for CT, resulted in more useful images for sparser data. As cosmic ray muon flux imaging is rate limited, the imaging techniques were compared for sparse data. Using the combined depth-of-field reconstruction technique, fewer detector-object orientations were needed to reconstruct images that could be used to differentiate the metal wedge compositions.

Applied Physics (physics.app-ph)↗

The EGS Collab Project – Stimulations at Two Depths

The EGS Collab project, supported by the US Department of Energy, is performing intensively monitored rock stimulation and flow tests at the 10-m scale in an underground research laboratory to address challenges in implementing enhanced geothermal systems (EGS). Data and observations from the field tests are compared to simulations to understand processes and build confidence in numerical modeling of the processes. We have completed Experiment 1 (of 3), which examined hydraulic fracturing in a well-characterized underground fractured phyllite test bed at a depth of approximately 1.5 km at the Sanford Underground Research Facility (SURF) in Lead, South Dakota. Testbed characterization included fracture mapping, borehole acoustic and optical televiewers, full waveform sonic, conductivity, resistivity, temperature, campaign p- and s-wave investigations and electrical resistance tomography. Borehole geophysical techniques including passive seismic, continuous active source seismic monitoring, electrical resistance tomography, fiber-based distributed strain, distributed temperature, and distributed acoustic monitoring, were used to carefully monitor stimulation events and flow tests. More than a dozen stimulations and nearly one year of flow tests were performed. Quality data and detailed observations were collected and analyzed during stimulation and water flow tests using ambient temperature and chilled water. We achieved adaptive control of the tests using real-time monitoring and rapid dissemination of data and near-real-time simulation. More detailed numerical simulation was performed to answer key experimental design questions, forecast fracture propagation trajectories and extents, and analyze and evaluate results. Data are freely available from the Geothermal Data Repository. Experiment 2 examines the potential for hydraulic shearing in amphibolite at a depth of about 1.25 km at SURF. This site has a different set of stress and fracture conditions than Experiment 1. The Experiment 2 testbed consists of nine subhorizontal boreholes configured in two fans of two boreholes which surround the testbed and contain grouted-in electrical resistance tomography, seismic sensors, active seismic sources and distributed fiber sensors. A “five-spot” set of test wells that extends from a custom mined alcove includes an injection well and four production/monitoring wells. The testbed was characterized geophysically and hydrologically, and three stimulations have been performed using the Step-Rate Injection Method for Fracture In-Situ Properties (SIMFIP) tool to measure strains, and a new strain quantifying tool (downhole robotic strain analysis tool -DORSA) was deployed in a monitoring hole during stimulation. Real-time data were broadcast during stimulations to allow real-time response to arising issues.

EGS Collab, Enhanced Geothermal Systems, EGS, fiel↗

Uncertainty Analysis in Multi‐Sector Systems: Considerations for Risk Analysis, Projection, and Planning for Complex Systems

Abstract Simulation models of multi‐sector systems are increasingly used to understand societal resilience to climate and economic shocks and change. However, multi‐sector systems are also subject to numerous uncertainties that prevent the direct application of simulation models for prediction and planning, particularly when extrapolating past behavior to a nonstationary future. Recent studies have developed a combination of methods to characterize, attribute, and quantify these uncertainties for both single‐ and multi‐sector systems. Here, we review challenges and complications to the idealized goal of fully quantifying all uncertainties in a multi‐sector model and their interactions with policy design as they emerge at different stages of analysis: (a) inference and model calibration; (b) projecting future outcomes; and (c) scenario discovery and identification of risk regimes. We also identify potential methods and research opportunities to help navigate the tradeoffs inherent in uncertainty analyses for complex systems. During this discussion, we provide a classification of uncertainty types and discuss model coupling frameworks to support interdisciplinary collaboration on multi‐sector dynamics (MSD) research. Finally, we conclude with recommendations for best practices to ensure that MSD research can be properly contextualized with respect to the underlying uncertainties.

54 ENVIRONMENTAL SCIENCES↗

Cluster spin glass correlations and dynamics in Zn 0.5⁢ Mn 0.5⁢ Te

Here, we present a combined magnetometry, muon spin-relaxation (𝜇⁢SR), and neutron-scattering study of the insulating spin glass Zn 0.5 ⁢Mn 0.5 ⁢Te, for which magnetic Mn 2+ and nonmagnetic Zn 2+ ions are randomly distributed on a face-centered cubic lattice. The magnetometry and 𝜇⁢SR results confirm a spin freezing transition around 𝑇 𝑓 ≈ 23 K, with the spin-fluctuation rate decreasing gradually and somewhat inhomogeneously through the sample volume as the temperature decreases toward 𝑇 𝑓 . Characteristic spin-correlation times well above 𝑇 𝑓 are on the order of 10 −10 s, much slower than typically observed in canonical spin glasses but in line with expectations for a cluster spin glass. Using magnetic pair distribution function (mPDF) analysis and reverse Monte Carlo (RMC) modeling of the magnetic diffuse neutron-scattering data, we show that the spin-glass ground state consists of clusters of spins exhibiting short-range-ordered type-III antiferromagnetic correlations with a locally ordered moment of 3.1⁢(1)⁢𝜇 B between nearest-neighbor spins. The type-III correlations decay exponentially as a function of spin separation distance with a correlation length of approximately 5 Å. The diffuse magnetic scattering and corresponding mPDF show no significant changes across 𝑇 𝑓 , indicating that the dynamically fluctuating short-range spin correlations in the paramagnetic state retain the same basic type-III configuration that characterizes the spin-glass state; the only change apparent from the neutron-scattering data is a gradual reduction of the correlation length and locally ordered moment with increasing temperature. Taken together, these results paint a unique and detailed picture of the local magnetic structure and dynamics in Zn 0.5 ⁢Mn 0.5⁢ Te and provide strong evidence that this material is best described as a cluster spin glass. In addition, this work showcases a statistical method for extracting diffuse scattering signals from neutron powder diffraction data, which we developed to facilitate the mPDF and RMC analysis of the neutron data. This method has the potential to be broadly useful for neutron powder diffraction experiments on a variety of materials with short-range atomic or magnetic order.

magnetism↗

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

Understanding complex chemical systems—such as biomolecules, catalysts, and novel materials—is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date. 1 1 This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-000R22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan(https://energy.gov/doe-public-access-plan).

Goings, Joshua↗

Multiphase Modeling in a Parallel Plate Fluidized Bed Receiver for Concentrating Solar Power

A novel high temperature particle solar receiver is developed by using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a packed bed at the lower end, leaving the system from the bottom at a constant flow rate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built and a near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2K.

CSP↗

Finite deformation implementation of a mixed-mode single-integral type cohesive zone with reorienting surfaces of separation

To model material ductile failure and crack propagation, cohesive zone elements can be embedded along potential fracture paths in a finite element simulation. When damage criteria are met, elements in the mesh decohere, simulating the formation and propagation of a crack. In this paper, we present a novel computational algorithm based on finite deformation theory, essential to modeling crack initiation and growth in solids undergoing large deformations. This new algorithm was formulated within a Lagrangian frame of reference to extend previous cohesive zone algorithms to include modeling crack growth in finite deformation contexts. The local coordinate system, necessary for defining an embedded cohesive zone, is constructed based upon the current configuration and is updated within the nonlinear iteration process, thereby resulting in the convergence of the solution for a growing crack in a large deformation quasi-static setting. The model’s accuracy was demonstrated by comparing finite element model simulation results with the analytic case of a constant surface separation, as shown in the verification examples. The power and efficacy of the algorithm to capture large deformations during crack growth were then demonstrated with a double cantilever beam example case. It indicates that the model can be applied to a variety of physical circumstances for predicting crack initiation and growth with delamination and fracture.

42 ENGINEERING↗

Using in-situ strain measurements to evaluate the accuracy of stress estimation procedures from fracture injection/shut-in tests

Fracture injection/shut-in tests are commonly used to measure the state of stress. Injection creates a hydraulic fracture (or in some cases, opens a preexisting fracture), and then the pressure after shut-in is monitored to identify fracture closure. Different interpretation procedures have been proposed for estimating closure, and the procedures sometimes yield significantly different results. In this study, direct, in-situ strain measurements are used to observe fracture reopening and closure. The tests were performed as part of the EGS Collab project, a mesoscale project performed at 1.25 and 1.5 km depth at the Sanford Underground Research Facility. The tests were instrumented with the SIMFIP tool, a double-packer probe with a high-resolution three-dimensional borehole displacement sensor. The measurements provide a direct observation of the fracture closure signature, enabling a high-fidelity estimate of the fracture closure stress (ie, the normal stress on the fracture). In two of the four tests, injection created an opening mode fracture, and so the closure stress can be interpreted as the minimum principal stress. In the other two tests, injection probably opened preexisting natural fractures, and so the closure stress can be interpreted as the normal stress on the fractures. The strain measurements are compared against different proposed methods for estimating closure stress from pressure transients. The shut-in transients are analyzed with two techniques that are widely used in the field of petroleum engineering – the ‘tangent’ method and the ‘compliance’ method. In three of the four tests, the tangent method significantly underestimates the closure stress. The compliance method is reasonably accurate in all four tests. Closure stress is also interpreted using two other commonly-used methods – ‘first deviation from linearity’ and the method of Hayashi and Haimson. In comparison with the SIMFIP data, these methods tend to overestimate the closure stress, evidently because they identify closure from early-time transient effects, such as near-wellbore tortuosity. In two of the tests, microseismic imaging provides an independent estimate of the size of the fracture created by injection. When combined with a simple mass balance calculation, the SIMFIP stress measurements yield predictions of fracture size that are reasonably consistent with the estimates from microseismic. In conclusion, the calculations imply an apparent fracture toughness 2-3x higher than typical laboratory-derived values.

58 GEOSCIENCES↗

Two-Fluid and Discrete Element Modeling of a Parallel Plate Fluidized Bed Heat Exchanger for Concentrating Solar Power

A novel high-temperature particle solar receiver is developed using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a fluidized bed at the lower section, leaving the system from the bottom at a constant flowrate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built by collaborators at the Colorado School of Mines and their data are used for model validation. In this experimental setup, near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using the discrete element method and a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A new continuum conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2 K.

concentrating solar power↗

Multidimensional scaling informed by F -statistic: Visualizing grouped microbiome data with inference

Multidimensional scaling (MDS) is a widely used dimensionality reduction technique in microbial ecology data analysis that captures the multivariate structure of the data while preserving pairwise distances between samples. While improvements in MDS have enhanced the ability to reveal group-specific data patterns, these MDS-based methods require prior assumptions for inference, limiting their application in general microbiome analysis. Here, in this study, we introduce a new MDS-based ordination method, “F-informed MDS,” which configures the data distribution based on the F-statistic, the ratio of dispersion between groups sharing common and different characteristics. Using semisynthetic datasets, we demonstrate that the proposed method is robust to hyperparameter selection while maintaining statistical significance throughout the ordination process. Various quality metrics for evaluating dimensionality reduction confirm that F-informed MDS is comparable to state-of-the-art methods in preserving both local and global data structures. Its application to a diatom-associated bacterial community suggests the role of this new method in interpreting the community’s response to the host. Our approach offers a well-founded refinement of MDS that aligns with statistical test results, which can be beneficial for broader multidimensional data analyses in microbiology and ecology. This new visualization tool can be incorporated into standard microbiome data analyses.

Biological and medical sciences↗