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Trust-Enhancing Probabilistic Transfer Learning for Sparse and Noisy Data Environments

There is an increasing aspiration to utilize machine learning (ML) for various tasks of relevance to national security. ML models have thus far been mostly applied to tasks and domains that, while impactful, have sufficient volume of data. For predictive tasks of national security relevance, ML models of great capacity (ability to approximate nonlinear trends in input-output maps) are often needed to capture the complex underlying physics. However, scientific problems of relevance to national security are often accompanied by various sources of sparse and/or incomplete data, including experiments and simulations, across different regimes of operation, of varying degrees of fidelity, and include noise with different characteristics and/or intensity. State-of-the-art ML models, despite exhibiting superior performance on the task and domain they were trained on, may suffer detrimental loss in performance in such sparse data environments. This report summarizes the results of the Laboratory Directed Research and Development project entitled Trust-Enhancing Probabilistic Transfer Learning for Sparse and Noisy Data Environments. The objective of the project was to develop a new transfer learning (TL) framework that aims to adaptively blend the data across different sources in tackling one task of interest, resulting in enhanced trustworthiness of ML models for mission- and safety-critical systems. The proposed framework determines when it is worth applying TL and how much knowledge is to be transferred, despite uncontrollable uncertainties. The framework accomplishes this by leveraging concepts and techniques from the fields of Bayesian inverse modeling and uncertainty quantification, relying on strong mathematical foundations of probability and measure theories to devise new uncertainty-aware TL workflows.

97 MATHEMATICS AND COMPUTING↗

An Efficient Pipeline for Abdomen Segmentation in CT Images

Computed tomography (CT) scans usually include some disadvantages due to the nature of the imaging procedure, and these handicaps prevent accurate abdomen segmentation. Discontinuous abdomen edges, bed section of CT, patient information, closeness between the edges of the abdomen and CT, poor contrast, and a narrow histogram can be regarded as the most important handicaps that occur in abdominal CT scans. Currently, one or more handicaps can arise and prevent technicians obtaining abdomen images through simple segmentation techniques. In other words, CT scans can include the bed section of CT, a patient’s diagnostic information, low-quality abdomen edges, low-level contrast, and narrow histogram, all in one scan. These phenomena constitute a challenge, and an efficient pipeline that is unaffected by handicaps is required. In addition, analysis such as segmentation, feature selection, and classification has meaning for a real-time diagnosis system in cases where the abdomen section is directly used with a specific size. A statistical pipeline is designed in this study that is unaffected by the handicaps mentioned above. Intensity-based approaches, morphological processes, and histogram-based procedures are utilized to design an efficient structure. Performance evaluation is realized in experiments on 58 CT images (16 training, 16 test, and 26 validation) that include the abdomen and one or more disadvantage(s). The first part of the data (16 training images) is used to detect the pipeline’s optimum parameters, while the second and third parts are utilized to evaluate and to confirm the segmentation performance. The segmentation results are presented as the means of six performance metrics. Thus, the proposed method achieves remarkable average rates for training/test/validation of 98.95/99.36/99.57% (jaccard), 99.47/99.67/99.79% (dice), 100/99.91/99.91% (sensitivity), 98.47/99.23/99.85% (specificity), 99.38/99.63/99.87% (classification accuracy), and 98.98/99.45/99.66% (precision). In summary, a statistical pipeline performing the task of abdomen segmentation is achieved that is not affected by the disadvantages, and the most detailed abdomen segmentation study is performed for the use before organ and tumor segmentation, feature extraction, and classification.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Panning for Gold: New Emission Lines from UV–VIS Spectroscopy of Au i and Au ii

The recent detection of a neutron star merger by the LIGO collaboration has renewed interest in laboratory studies of r-process elements. Accurate modeling and interpretation of the electromagnetic transients following the mergers requires computationally expensive calculations of both the structure and opacity of all trans-iron elements. To date, the necessary atomic data to benchmark structure codes are incomplete or, in some cases, absent entirely. Within the available laboratory studies, the literature on Au i and Au ii provides incomplete reports of the emission lines and level structures. We present a new study of Au i and Au ii lines and levels by exposing a solid gold target to plasma in the Compact Toroidal Hybrid (CTH) experiment at Auburn University. A wavelength range from 187 to 800 nm was studied. In Au i, 86 lines are observed, 43 of which are unreported in the literature, and the energies of 18 $5{d}^{9}6s6p$ levels and 16 of the 18 known $5{d}^{9}6s6d$ levels are corroborated by a least-squares level energy optimization. In Au ii, 76 emission lines are observed, and 51 of the lines are unreported in the literature. For both Au i and Au ii, the new lines predominantly originate from the most energetic of the known levels, and over half of the new Au ii lines have wavelengths longer than 300 nm. For the estimated electron parameters of CTH plasmas at the gold target (ne ~ 10 12 cm -3 , T e ~ 10 eV), two-electron transitions are similar in intensity to LS-allowed one-electron transitions.

79 ASTRONOMY AND ASTROPHYSICS↗

Fast and accurate learned multiresolution dynamical downscaling for precipitation

Abstract. This study develops a neural-network-based approach for emulating high-resolution modeled precipitation data with comparable statistical properties but at greatly reduced computational cost. The key idea is to use combination of low- and high-resolution simulations (that differ not only in spatial resolution but also in geospatial patterns) to train a neural network to map from the former to the latter. Specifically, we define two types of CNNs, one that stacks variables directly and one that encodes each variable before stacking, and we train each CNN type both with a conventional loss function, such as mean square error (MSE), and with a conditional generative adversarial network (CGAN), for a total of four CNN variants. We compare the four new CNN-derived high-resolution precipitation results with precipitation generated from original high-resolution simulations, a bilinear interpolater and the state-of-the-art CNN-based super-resolution (SR) technique. Results show that the SR technique produces results similar to those of the bilinear interpolator with smoother spatial and temporal distributions and smaller data variabilities and extremes than the original high-resolution simulations. While the new CNNs trained by MSE generate better results over some regions than the interpolator and SR technique do, their predictions are still biased from the original high-resolution simulations. The CNNs trained by CGAN generate more realistic and physically reasonable results, better capturing not only data variability in time and space but also extremes such as intense and long-lasting storms. The new proposed CNN-based downscaling approach can downscale precipitation from 50 to 12 km in 14 min for 30 years once the network is trained (training takes 4 h using 1 GPU), while the conventional dynamical downscaling would take 1 month using 600 CPU cores to generate simulations at the resolution of 12 km over the contiguous United States.

54 ENVIRONMENTAL SCIENCES↗

Striving to translate shale physics across ten orders of magnitude: What have we learned?

Shales will play an important role in the successful transition of energy from fossil-based resources to renewables in the coming decades. Aside from being a significant source of low-carbon intensity fuels, like natural gas, they also serve as geologic seals of subsurface formations that may be used to isolate nuclear waste, sequester CO 2 , or store intermittent energy (e.g., solar hydrogen). Despite their importance, shales pose significant engineering and environmental challenges due to their nanoporous structure and extreme heterogeneity that spans at least ~10 orders of magnitude in spatial scale. Two challenges inhibit a system-level understanding: (1) the physics of fluid flow and phase behavior in shales are poorly understood due to the dominant molecular interactions between minerals and fluids under confinement, and (2) the apparent lack of scale separation that prevents a reliable (closed) description of the physics at any single scale of observation. In this review, we focus on the latter issue and discuss scale translation, which in its broadest sense is transforming data or simulations from one spatiotemporal scale to another. While effective scale translation is not exclusive to shales, but all geologic porous media, the need for it is especially acute in shales given their high degree of heterogeneity. Classical theories like homogenization, while indispensable, fail when scales are not separated. Other methods, like numerical upscaling, scale-translate in only one direction: small to large, but not the reverse, called downscaling. However, the confluence of advances in three areas are bringing challenging problems such as shales within reach: increased computational power and scalable algorithms; high-resolution imaging and multi-modal data acquisition; and machine learning to process massive amounts of data. While these advances equip geoscientists with a wide array of experimental and computational tools, no individual tool can probe the entire gamut of heterogeneity in shales. Their effective use, therefore, requires an ability to bridge between various data types obtained at different scales. The aim of this review is to present a coherent account of computational and experimental methods that may be used to achieve just that, i.e., to perform scale translation. We provide a broader definition of scale translation, one that transcends classical homogenization and upscaling methods, but is consistent with them and accommodates notions like downscaling and data translation. After a brief introduction to homogenization, we review hybrid methods, numerical upscaling and its recent extensions, multiscale computing, high-resolution imaging, and machine learning. We place particular emphasis on multiscale computing and propose an algorithmic framework to bridge between the pore (micro) and Darcy (macro) scales. Throughout the paper, we draw comparisons between the various methods and highlight their (often hidden) similarities, differences, benefits, and pitfalls. We finally conclude with two case studies on shales that exemplify some of the methods presented.

58 GEOSCIENCES↗

REPORT OF RESEARCH ACCOMPLISHMENTS AND FUTURE GOALS HIGH ENERGY PHYSICS

Caltech High Energy Physics (HEP) has a broad program in both experimental and theoretical physics. We are known for our creativity and leadership. The future is uncertain and we strive to be involved in all the major areas of experimental and theoretical HEP physics so no matter where the important discoveries occur we are well positioned to play an important role. An outstanding group of postdoctoral scholars, graduate students, staff scientists, and technical and administrative personnel support our efforts in experimental and theoretical physics. The PI’s on this grant are involved in the following program of experimental and theoretical activities: I) EXPERIMENTAL PHYSICS Our CMS group, led by Harvey Newman and Maria Spiropulu, has played a key role in the discovery and interpretation of the Higgs boson and in searches for new physics. They have important hardware responsibilities in both ECAL and HCAL and are also involved in the upgrades needed for the High Luminosity LHC. Newman's group also develops and operates Grid-based computing, networking, and collaborative systems for CMS and the US HEP community. The charged lepton (Mu2e) and quark BaBar flavor physics group is led by David Hitlin and Frank Porter. On Mu2e they have been instrumental in the design of the calorimeter. Construction responsibilities include one third of the crystals and associated readout as well as the calibration system. They also will have responsibility for a major part of the online system software. Although data taking ceased in 2008 the Caltech BaBar group is active on several new forefront analyses. The neutrino group is led by Ryan Patterson. They are central to NOvA's core oscillation physics program, to calibration, and to detector readiness being responsible for the production and installation of 12,000 APD arrays. They have key roles in neutrino appearance and disappearance analysis in MINOS and MINOS+. Sunil Golwala leads the dark matter direct detection effort. Areas of activity include: CDMS II data analysis, contributions to SuperCDMS Soudan operations and analysis, R&D towards SuperCDMS SNOLAB, development of a novel screener for radiocontamination (the BetaCage), and development of new WIMP detector concepts. Ren-Yuan Zhu leads the HEP crystal laboratory for the advanced detector R&D effort. The crystal lab is involved in development of novel scintillating crystals and has proposed several crystal based detector concepts for future HEP experiments at the energy and intensity frontiers. Its current research effort is concentrated on development of fast crystal scintillators with good radiation hardness and low cost. II) THEORETICAL PHYSICS The main theme of Sergei Gukov's current research is the relation between the geometry of quantum group invariants and their categorification, on the one hand, and the physics of supersymmetric gauge theory and string theory, on the other. Anton Kapustin's research spans a variety of topics in non-perturbative Quantum Field Theory (QFT). His main areas of interest are supersymmetric gauge theories, non-perturbative dualities in QFT, disorder operators, Topological Quantum Field Theory, and non-relativistic QFT. He is also interested in the foundations and possible generalizations of Quantum Mechanics. Hirosi Ooguri's current research has two main components. One is to find exact results in Calabi-Yau compactification of string theory. Another is to explore applications of the AdS/CFT correspondence. He also plans to continue his project with Caltech postdoctoral fellows on BPS spectra of supersymmetric gauge theories in diverse dimensions. John Preskill works on quantum information science. This field may lead to important future technologies, and also lead to new understanding of issues in fundamental physics John Schwarz has been exploring a number of topics in superstring theory/M-theory, supersymmetric gauge theory, and their AdS/CFT relationships. Much of the motivation for these studies is the desire to gain a deeper understanding of superstring theory and M-theory. The research interests of Mark Wise span particle physics, cosmology and nuclear physics. His recent work has centered on extensions of the standard model where baryon number and lepton number are gauged and extensions of the standard model that have novel sources of baryon number violation and new sources of charged lepton flavor violation

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Smooth Particle Hydrodynamics-based Wind Representation

As a result of the 2011 accident at the Fukushima Dai-ichi NPP and other operational NPP experience, there is an identified need to better characterize and evaluate the potential impacts of externally generated hazards on NPP safety. Due to the ubiquitous occurrence of high winds around the world and the possible extreme magnitude of the hazard that has been observed, the assessment of the impact of the high-winds hazard has been identified as an important activity by both NPP owner-operators and regulatory authorities. However, recent experience obtained from the conduct of high-winds risk assessments indicates that such activities have been both labor-intensive and expensive to perform. Additionally, the existing suite of methods and tools to conduct such assessments (which were developed decades ago) do not make use of modern computational architectures (e.g., parallel processing, object-oriented programming techniques, or simple user interfaces) or methods (e.g., efficient and robust numerical-solution schemes). As a result, the current suite of methods and tools will rapidly become obsolete. Physics-based 3D simulation methods can provide information to assist in the RISMC PRA methodology. This research is intended to determine what benefits SPH methods could bring to high-winds simulations for the purposes of assessing their potential impact on NPP safety. The initial investigation has determined that SPH can simulate key areas of high-wind events with reasonable accuracy, compared to other methods. Some problems, such as simulation voids, need to be addressed, but possible solutions have been identified and will be tested with continued work. This work also demonstrated that SPH simulations can provide a means for simulating debris movement; however, further investigations into the capability to determine the impact of high winds and the impacts of wind-driven debris that lead to SSC failures need to be done. SPH simulations alone would be limited in size and computation time. An advanced method of combing results from grid-based methods with SPH through a data-driven model is proposed. This method could allow for more accurate simulation of particle movement near rigid bodies even with larger SPH particle sizes. If successful, the data-driven model would eliminate the need for a SPH turbulence model and increase the simulation domain size. Continued research beyond the scope of this project will be needed in order to determine the viability of a data-driven model.

17 WIND ENERGY↗

PAL Experimental Report Form

We constructed the first simultaneous dark- and bright-field X-ray microscope in this experiment, coupling it to simultaneous measurements of the wide-angle Xray diffraction, and the XFEL pulse intensity and energy spectrum on each shot. This experiment established proof of concept for this new advanced measurement technique and demonstrated DFXM at an XFEL for the first time. Within this complex experiment, we also acquired data that advanced our research goals within materials science and mathematics. These included: A preliminary study of how local effects reduce the X-ray damage threshold in diamond; A preliminary study of how X-ray radiation imparts heat into materials based on irreversible phase transitions that occur in boric acid with increasing temperature (based on hydration); A study of X-ray radiation damage from ultrafast thermal cycling and nonthermal melting in bismuth selenide; We also began developing software to automate alignment of compound refractive lenses (CRLs) using stochastic Nelder-Mead optimization methods. This work will expedite and improve the accuracy of alignments for many future experiments using CRLs.

36 MATERIALS SCIENCE↗

P finder: genomic and metagenomic annotation of RNase P RNA gene (rnpB)

Abstract Background The rnpB gene encodes for an essential catalytic RNA (RNase P). Like other essential RNAs, RNase P’s sequence is highly variable. However, unlike other essential RNAs (i.e. tRNA, 16 S, 6 S,...) its structure is also variable with at least 5 distinct structure types observed in prokaryotes. This structural variability makes it labor intensive and challenging to create and maintain covariance models for the detection of RNase P RNA in genomic and metagenomic sequences. The lack of a facile and rapid annotation algorithm has led to the rnpB gene being the most grossly under annotated essential gene in completed prokaryotic genomes with only a 24% annotation rate. Here we describe the coupling of the largest RNase P RNA database with the local alignment scoring algorithm to create the most sensitive and rapid prokaryote rnpB gene identification and annotation algorithm to date. Results Of the 2772 completed microbial genomes downloaded from GenBank only 665 genomes had an annotated rnpB gene. We applied P Finder to these genomes and were able to identify 2733 or nearly 99% of the 2772 microbial genomes examined. From these results four new rnpB genes that encode the minimal T-type P RNase P RNAs were identified computationally for the first time. In addition, only the second C-type RNase P RNA was identified in Sphaerobacter thermophilus . Of special note, no RNase P RNAs were detected in several obligate endosymbionts of sap sucking insects suggesting a novel evolutionary adaptation. Conclusions The coupling of the largest RNase P RNA database and associated structure class identification with the P Finder algorithm is both sensitive and rapid, yielding high quality results to aid researchers annotating either genomic or metagenomic data. It is the only algorithm to date that can identify challenging RNAse P classes such as C-type and the minimal T-type RNase P RNAs. P Finder is written in C# and has a user-friendly GUI that can run on multiple 64-bit windows platforms (Windows Vista/7/8/10). P Finder is free available for download at https://github.com/JChristopherEllis/P-Finder as well as a small sample RNase P RNA file for testing.

59 BASIC BIOLOGICAL SCIENCES↗

Heat Exchanger Intensification Through Powder Processing and Enhanced Design (HIPPED)

High intensity, supercritical CO 2 heat exchangers capable of operating at temperatures between 800 and 1100 ˚C and pressures greater than 80 bar are considered a critical component for high efficiency power generation and a range of next-generation industrial processes. A novel heat exchanger concept was proposed in this project. The proposed concept involved a plate-type architecture with three-dimensional fins, called twisted s-shaped fins, that capitalize on additive manufacturing. Four manufacturing processes were studied to realize the complex envisioned design: press and sinter of metallic powders, directed energy deposition, laser powder bed fusion, and a novel powder bed process involving a photoreactive polymer called SEAM (scalable expeditious additive manufacturing), that later was developed at MSU. The team was able to manufacture subscale heat exchangers using laser powder bed fusion (LPBF) and SEAM. The team settled on using SEAM as a final manufacturing approach due to its very low cost. The SEAM-manufactured heat exchanger, however, when tested under pressure, exhibited leaks and the process still requires further development beyond the timeline of the project. To support the heat exchanger design and testing, the team developed a new high temperature flow loop allowing testing under high temperature and pressure. Computational modeling of the heat exchanger was also performed for the twisted s-shaped fins and the computations were validated with experimental data. The new twisted fins resulted in enhanced heat transfer and reduced pressure drop. To further minimize pressure drop in the plate heat exchanger, the team also developed a simplified model for flow maldistribution in the manifolds, providing a new tool for designers that eliminates the need for complex CFD calculations. A technoeconomic analysis was also developed to contrast SEAM with LPBF, this tool indicated that SEAM is several times less costly and offer significant promises as a rapid low cost additive manufacturing process for metallic systems.

30 DIRECT ENERGY CONVERSION↗

Data-Driven Approaches for Bead Geometry Prediction Via Melt Pool Monitoring

In the realm of additive manufacturing, the selection of process parameters to avoid over and under deposition entails a time-consuming and resource-intensive trial-and-error approach. Given the distinct characteristics of each part geometry, there is a pressing need for advancing real-time process monitoring and control to ensure consistent and reliable part dimensional accuracy. Here, this research shows that support vector regression (SVR) and convolutional neural network (CNN) models offer a promising solution for real-time process control due to the models’ abilities to recognize complex, non-linear patterns with high accuracy. A novel experiment was designed to compare the performance of SVR and CNN models to indirectly detect bead height from a coaxial image of a melt pool from a single-layer, single bead build. The study showed that both SVR and CNN models trained on melt pool data collected from a coaxial optical camera can accurately predict the bead height with a mean absolute percentage error of 3.67% and 3.68%, respectively.

36 MATERIALS SCIENCE↗

Decomposing Fuel Economy and Greenhouse Gas Regulatory Standards in the Energy Conversion Efficiency and Tractive Energy Domain

The three foundational elements that determine mobile source energy use and tailpipe carbon dioxide (CO2) emissions are the tractive energy requirements of the vehicle, the on-cycle energy conversion efficiency of the propulsion system, and the energy source. The tractive energy requirements are determined by the vehicle's mass, aerodynamic drag, tire rolling resistance, and parasitic drag. Oncycle energy conversion of the propulsion system is dictated by the tractive efficiency, non-tractive energy use, kinetic energy recovery, and parasitic losses. The energy source determines the mobile source CO2 emissions. For current vehicles, tractive energy requirements and overall energy conversion efficiency are readily available from the decomposition of test data. For future applications, plausible levels of mass reduction, aerodynamic drag improvements, and tire rolling resistance can be transposed into the tractive energy domain. Similarly, by combining thermodynamic, mechanical efficiency, and kinetic energy recovery fundamentals with logical proxies, achievable levels of energy conversion efficiency can be established to allow for the evaluation of future powertrain requirements. Combining the plausible levels of tractive energy and on-cycle efficiency provides a means to compute sustainable vehicle and propulsion system scenarios that can achieve future regulations. Using these principles, the regulations established in the United States (U.S.) for fuel consumption and CO2 emissions are evaluated. Fleet-level scenarios are generated and compared to the technology deployment assumptions made during rule-making. When compared to the rule-making assumptions, the results indicate that a greater level of advanced vehicle and propulsion system technology deployment will be required to achieve the model year 2025 U.S. standards for fuel economy and CO2 emissions.

CAFE↗

Analysis of Waste Material Feedstocks Using Laser-Induced Breakdown Spectroscopy and Machine Learning

Predicting properties such as heating value, ash fusion temperature, and mineral ash composition from Laser-Induced Breakdown Spectroscopy (LIBS) data can make gasifiers more flexible to different feedstocks. Understanding these feedstock properties in-situ improves feedstock conversion modelling methods that allow for consistent operation, higher carbon conversion, and reduced fouling and erosion rates. The purpose of this study is to demonstrate methods for model creation that take LIBS data as predictor features and estimate higher order material properties as a function of feedstock material properties. Six samples were chosen to represent a mixture of abundant and carbon rich waste materials. LIBS measurements were performed on these samples for elemental wavelengths and intensity values. Laboratory analytical results were obtained for each sample’s heating value, proximate and ultimate analysis, mineral ash composition, ash fusion temperatures, and viscosity temperatures. Thermal conductivity was measured using a HotDisk TPS 2500S. LIBS measurements were processed and used as predictor features for machine learning (ML) models to predict the sample’s material properties. Predictor feature selection algorithms, particularly minimum redundancy maximum relevance (mRMR), reduced the dimensionality of ML models. Many modelling methods such as Gaussian process regression (GPR), regression tree, neural networks (NN), and support vector machines (SVM) were demonstrated to be effective at predicting higher order properties; however, mRMR with GPR stood out as a clear winning combination.

01 COAL, LIGNITE, AND PEAT↗

Securing Federated Learning Against Active Reconstruction Attacks

Federated Learning (FL) has amassed notable attention for its ability to preserve user privacy while emphasizing the retainment of model training efficiency. Due to this potential, FL has been integrated in many domains, such as healthcare, finance, law, and industrial engineering, where data cannot be easily exchanged due to sensitive information and strict privacy laws. However, current research has indicated that FL protocols are easily compromised by active data reconstruction attacks employed by actively dishonest servers. The malicious modification of global model parameters allows an actively dishonest server to obtain a direct copy of users’ private data via gradient inversion. Here, this class of attacks is highly underexplored and continues to be a major challenge due to the intense threat model. In this paper, we propose OASIS as a scalable and modality-agnostic defense based on data augmentation that counteracts active data reconstruction attacks while preserving model performance. To generalize our defense, we uncover the intuition behind gradient inversion that enables these attacks and theoretically establish the conditions by which the defense can be considered robust regardless of attack design. From this, we formulate our defense with data augmentation that illustrates its ability to undermine the attack principle. We evaluate OASIS on five real-world datasets–two image-based (ImageNet and CIFAR100) and three text-based (Wikitext, Stack Overflow, and Shakespeare)–which span diverse uses cases such as vision tasks and language modeling. Comprehensive evaluations on these datasets exhibit the efficacy of OASIS and highlight its feasibility as a solution.

97 MATHEMATICS AND COMPUTING↗

Surrogate Models for Estimating Failure in Brittle and Quasi-Brittle Materials

In brittle fracture applications, failure paths, regions where the failure occurs and damage statistics, are some of the key quantities of interest (QoI). High-fidelity models for brittle failure that accurately predict these QoI exist but are highly computationally intensive, making them infeasible to incorporate in upscaling and uncertainty quantification frameworks. The goal of this paper is to provide a fast heuristic to reasonably estimate quantities such as failure path and damage in the process of brittle failure. Towards this goal, we first present a method to predict failure paths under tensile loading conditions and low-strain rates. The method uses a k-nearest neighbors algorithm built on fracture process zone theory, and identifies the set of all possible pre-existing cracks that are likely to join early to form a large crack. The method then identifies zone of failure and failure paths using weighted graphs algorithms. We compare these failure paths to those computed with a high-fidelity fracture mechanics model called the Hybrid Optimization Software Simulation Suite (HOSS). A probabilistic evolution model for average damage in a system is also developed that is trained using 150 HOSS simulations and tested on 40 simulations. A non-parametric approach based on confidence intervals is used to determine the damage evolution over time along the dominant failure path. For upscaling, damage is the key QoI needed as an input by the continuum models. This needs to be informed accurately by the surrogate models for calculating effective moduli at continuum-scale. We show that for the proposed average damage evolution model, the prediction accuracy on the test data is more than 90%. In terms of the computational time, the proposed models are ≈ O ( 10 6 ) times faster compared to high-fidelity fracture simulations by HOSS. These aspects make the proposed surrogate model attractive for upscaling damage from micro-scale models to continuum models. We would like to emphasize that the surrogate models are not a replacement of physical understanding of fracture propagation. The proposed method in this paper is limited to tensile loading conditions at low-strain rates. This loading condition corresponds to a dominant fracture perpendicular to tensile direction. The proposed method is not applicable for in-plane shear, out-of-plane shear, and higher strain rate loading conditions.

36 MATERIALS SCIENCE↗

AI-based design of a nuclear reactor core

The authors developed an artificial intelligence (AI)-based algorithm for the design and optimization of a nuclear reactor core based on a flexible geometry and demonstrated a 3× improvement in the selected performance metric: temperature peaking factor. The rapid development of advanced, and specifically, additive manufacturing (3-D printing) and its introduction into advanced nuclear core design through the Transformational Challenge Reactor program have presented the opportunity to explore the arbitrary geometry design of nuclear-heated structures. The primary challenge is that the arbitrary geometry design space is vast and requires the computational evaluation of many candidate designs, and the multiphysics simulation of nuclear systems is very time-intensive. Therefore, the authors developed a machine learning-based multiphysics emulator and evaluated thousands of candidate geometries on Summit, Oak Ridge National Laboratory’s leadership class supercomputer. The results presented in this work demonstrate temperature distribution smoothing in a nuclear reactor core through the manipulation of the geometry, which is traditionally achieved in light water reactors through variable assembly loading in the axial direction and fuel shuffling during refueling in the radial direction. The conclusions discuss the future implications for nuclear systems design with arbitrary geometry and the potential for AI-based autonomous design algorithms.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

TU-F-CAMPUS-J-04: Impact of Voxel Anisotropy On Statistic Texture Features of Oncologic PET: A Simulation Study

Purpose: Texture metrics extracted from oncologic PET have been investigated with respect to their usefulness as definitive indicants for prognosis in a variety of cancer. Metric calculation is often based on cubic voxels. Most commonly used PET scanners, however, produce rectangular voxels, which may change texture metrics. The objective of this study was to examine the variability of PET texture feature metrics resulting from voxel anisotropy. Methods: Sinograms of NEMA NU-2 phantom for 18F-FDG were simulated using the ASIM simulation tool. The obtained projection data was reconstructed (3D-OSEM) on grids of cubic and rectangular voxels, producing PET images of resolution of 2.73x2.73x3.27mm3 and 3.27x3.27x3.27mm3, respectively. An interpolated dataset obtained from resampling the rectangular voxel data for isotropic voxel dimension (3.27mm) was also considered. For each image dataset, 28 texture parameters based on grey-level co-occurrence matrices (GLCOM), intensity histograms (GLIH), neighborhood difference matrices (GLNDM), and zone size matrices (GLZSM) were evaluated within lesions of diameter of 33, 28, 22, and 17mm. Results: In reference to the isotopic image data, texture features appearing on the rectangular voxel data varied with a range of -34-10% for GLCOM based, -31-39% for GLIH based, -80 -161% for GLNDM based, and −6–45% for GLZSM based while varied with a range of -35-23% for GLCOM based, -27-35% for GLIH based, -65-86% for GLNDM based, and -22 -18% for GLZSM based for the interpolated image data. For the anisotropic data, GLNDM-cplx exhibited the largest extent of variation (161%) while GLZSM-zp showed the least (<1%). As to the interpolated data, GLNDM-busy varied the most (86%) while GLIH-engy varied the least (<1%). Conclusion: Variability of texture appearance on oncologic PET with respect to voxel representation is substantial and feature-dependent. It necessitates consideration of standardized voxel representation for inter-institution studies attempting to validate prognostic values of PET texture features in cancer treatment.

60 APPLIED LIFE SCIENCES↗

FTP 100: An Ultra-High Speed Data Transfer Service Over Next Generation 100 Gigabit Per Second Network

Data-intensive applications, including high energy and nuclear physics, astrophysics, climate modeling, nano-scale materials science, genomics, and financing, are expected to generate exabytes of data over the coming years, which must be transferred, visualized, and analyzed by geographically distributed teams of users. High-performance network capabilities must be available to these users at the application level in a transparent, virtualized manner. Moreover, the application users must have the capability to move large datasets from local and remote locations across network environments to their home institutions. To solve these challenges, the main goal of our project is to design and evaluate high-performance data transfer software to support various data-intensive applications. First, we have designed a middleware software that provides access to Remote Direct Memory Access (RDMA) functionalities. This middleware integrates network access, memory management and multitasking in its core design. We address a number of issues related to its efficient implementation, for instance, explicit buffer management and memory registration, and parallelization of RDMA operations, which are vital to delivering the benefit of RDMA to the applications. Built on top of this middleware, an implementation and experimental evaluation of the RDMA-based FTP software, RFTP, is described and evaluated. This application has been implemented by our team to exploit the full capabilities of advanced RDMA mechanisms for ultra-high speed bulk data transfer applications on Energy Sciences Network (ESnet). Second, we designed our data transfer software to optimize TCP/IP based data transfer performance such that RFTP can be fully compatible with today’s Internet. Our kernel optimization techniques with Linux system calls sendfile and splice, can reduce data copy cost. In this report, we summarize the technical challenges of our project, the primary software design methods, the major project milestones achieved, as well as the testbed evaluation work and demonstrations during our project life time.

97 MATHEMATICS AND COMPUTING↗