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DOE OSTI2016

SU-G-TeP3-05: In Vitro Demonstration of Endothelial Dose Enhancement Due to Gold Nanoparticles During Low-Voltage Radiotherapy

Purpose: Oraya Therapy uses low-voltage, stereotactic, highly targeted X-rays for the treatment of wet age-related macular degeneration (AMD) — offering a new option for patients worldwide. Neovascular endothelial cells play a crucial role in the pathogenesis of this disease. This in-vitro study investigates the potential of gold nanoparticles (GNP) to enhance endothelial cell damage during low-voltage radiotherapy towards potential applications in the treatment of wet-AMD. Methods: Primary human umbilical cord vein endothelium cells (HUVEC) were treated with 1.4 nm sized GNPs for 24 hrs and then irradiated with variable X-ray doses using an Oraya therapy system (100 kVp) or a Small Animal Radiation and Research platform (SARRP) at other beam qualities (up to 220 kVp). Radio-sensitization was assessed by clonogenic assays. Variable concentrations of GNPs (0.05 mg/ml, 0.1 mg/ml, 0.25 mg/ml, 0.5 mg/ml, and 1 mg/ml) where employed. The dose enhancement factor (DEF) was calculated as the ratio of radiation doses required to give the same biological effect (survival factor, SF) with and without GNPs. Results: Preliminary results show DEFs of up to 2.62 for the different combinations of x-ray doses and GNP concentrations and beam qualities. In general the DEF increased with increase in GNP concentration. However, for high doses the effect of GNP becomes less apparent likely due to already high cell kill by the radiation alone. Conclusion: The findings suggest that targeted GNPs can play a significant synergistic role in enhancing stereotactic radiosurgery for wet AMD. The results also provide impetus for ongoing studies to find the optimal synergy between the doses or beam energies and GNPs concentration. This will benefit in-vivo studies towards development of nanoparticle-aided radiotherapy for treatment of wet-AMD and potentially ocular cancers.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Technical and Imaging Outcomes from the UK Registry of Prostate Artery Embolization (UK-ROPE) Study: Focusing on Predictors of Clinical Success

Introduction: The UK Registry of Prostate Artery Embolization (UK-ROPE) was a prospective, multicentre study comparing PAE against surgical therapies for symptomatic benign prostatic hyperplasia (BPH). A wealth of data was collected supplementary to the main study outcomes which provide a snapshot of UK PAE practice. We aimed to interpret these data in the hope of providing insight into factors which affect clinical outcome and radiation dose. Methods: 216 patients (mean age 66, mean IPSS 21.3) undergoing PAE at 20 British centres from July 2014 to January 2016 were prospectively followed up to 12 months with retrospective analysis of the data. Technical outcome was evaluated based on procedural and fluoroscopy times, skin dose and dose area product (DAP). Clinical outcome was evaluated through collection of Qmax, IPSS reduction and prostate volume reduction. Multiple analysis of variance (MANOVA) was used to assess the significance of various patients and procedural factors on clinical outcome and patient dose. Results: Significant predictors of technical outcome which affected patient skin dose included severity of CTA-detected atheroma (p < 0.001), the practitioner (p < 0.001) and use of protective coil embolization (p = 0.019). Predictors of clinical outcome included initial prostate size (dichotomized into groups > 80 ml and = <80 ml, d = 1, p = 0.0138), embolic agent (spherical particles < 300 nm performed best, p = 0.01) and number of arteries embolized (IPSS reduction of 32.9% in unilateral PAE versus 54.4% for bilateral PAE, p = 0.026). Conclusion: We have identified several important factors which are associated with improved clinical outcome and increased patient dose which we hope will facilitate optimal patient selection and encourage improved embolization technique.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

SU-G-TeP4-09: Development of a Plan Data Aggregator for Time Efficient Physics Second-Checks of Machine Parameters for External Beam Treatment Plans

Purpose: Physics second-checks for external beam radiation therapy are performed, in-part, to verify that the machine parameters in the Record-and-Verify (R&V) system that will ultimately be sent to the LINAC exactly match the values initially calculated by the Treatment Planning System (TPS). While performing the second-check, a large portion of the physicists’ time is spent navigating and arranging display windows to locate and compare the relevant numerical values (MLC position, collimator rotation, field size, MU, etc.). Here, we describe the development of a software tool that guides the physicist by aggregating and succinctly displaying machine parameter data relevant to the physics second-check process. Methods: A data retrieval software tool was developed using Python to aggregate data and generate a list of machine parameters that are commonly verified during the physics second-check process. This software tool imported values from (i) the TPS RT Plan DICOM file and (ii) the MOSAIQ (R&V) Structured Query Language (SQL) database. The machine parameters aggregated for this study included: MLC positions, X&Y jaw positions, collimator rotation, gantry rotation, MU, dose rate, wedges and accessories, cumulative dose, energy, machine name, couch angle, and more. Results: A GUI interface was developed to generate a side-by-side display of the aggregated machine parameter values for each field, and presented to the physicist for direct visual comparison. This software tool was tested for 3D conformal, static IMRT, sliding window IMRT, and VMAT treatment plans. Conclusion: This software tool facilitated the data collection process needed in order for the physicist to conduct a second-check, thus yielding an optimized second-check workflow that was both more user friendly and time-efficient. Utilizing this software tool, the physicist was able to spend less time searching through the TPS PDF plan document and the R&V system and focus the second-check efforts on assessing the patient-specific plan-quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Enhancing luminescence of Lu{sub 2}MoO{sub 6}:Eu{sup 3+} phosphors by doping with Li{sup +} ions for near ultraviolet based solid state lighting

Graphical abstract: The emission spectra of Lu{sub 2}MoO{sub 6}:3%Eu{sup 3+}, x%Li{sup +} phosphors under 365 nm excitation. The inset represents emission intensity of 610 nm as a function of Li{sup +} molar concentration. - Highlights: • Lu{sub 2}MoO{sub 6}:3%Eu{sup 3+}, x%Li{sup +} phosphors were synthesized by solid-state reaction method. • All the prepared phosphors can be assigned to its monoclinic phase. • The optimal concentration of Li{sup +} ions is 30mol%. • The luminescent intensity of Lu{sub 2}MoO{sub 6}:Eu{sup 3+} phosphors has been greatly enhanced by codoping Li{sup +} ions. - Abstract: Lu{sub 2}MoO{sub 6}: 3% Eu{sup 3+} co-doped with x% Li{sup +} (x = 0–40 mol) phosphors were synthesized by high-temperature solid-state reaction method. The structure and luminescent properties of these phosphors were investigated. The X-ray diffraction (XRD) results show that all prepared phosphors can be assigned to monoclinic phase and codoping with Li{sup +} ions does not change their crystallographic structure. The excitation and emission spectra show that the samples can be effectively excited by the near ultraviolet light at 365 nm and exhibit strong red emission centered at 610 nm. The experimental results indicate the red luminescent intensity of Lu{sub 2}MoO{sub 6}:Eu{sup 3+} phosphors has been greatly enhanced by codoping with Li{sup +} ions. The enhancement of the luminescent intensity can be the consequence of the modification of the local field symmetry around the Eu{sup 3+} ion, improved crystallization, and the enlarged grain size induced by the Li{sup +} ions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tuning Surface Adhesion Using Grayscale Electron-beam Lithography

Surface texturing of manufactured products tailors their properties, such as friction, adhesion, biocompatibility, or fluid interactions. However, advancements in this area are largely the result of trial-and-effort testing and generally lack a science-guided framework for determining the surface topography that will optimize performance. The present investigation explores grayscale electron-beam lithography as a means to create multiscale surface patterns to control surface performance. Here, we created and characterized a set of surface textures on a silicon wafer; the textures were superpositions of sine waves of varying wavelengths and amplitudes. First, the multiscale topography of the patterned surface was characterized, using profilometry and atomic force microscopy, to understand its fidelity to the designed-in pattern. The results of this analysis demonstrated how grayscale lithography accurately controlled the lateral size of features but was less precise on the vertical height of the surface, and also introduced inherent roughness below the scale of patterning. Second, a micromechanical tester was used to characterize the adhesion of the surfaces with large-scale polished silicon spheres. The results showed that adhesion could be tailored, with significant contribution from all of the designed-in length scales of topography. The strength of adhesion did not correlate with conventional roughness parameters but could be accurately modeled using simple numerical integration. Taken together, this investigation demonstrates the promise and challenges of grayscale e-beam lithography with multiscale patterns as a method for the tailoring of surface performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-F-T-172: A Method for Log File QA On An IBA Proteus System for Patient Specific Spot Scanning Quality Assurance

Purpose: The use of log files to perform patient specific quality assurance for both protons and IMRT has been established. Here, we extend that approach to a proprietary log file format and compare our results to measurements in phantom. Our goal was to generate a system that would permit gross errors to be found within 3 fractions until direct measurements. This approach could eventually replace direct measurements. Methods: Spot scanning protons pass through multi-wire ionization chambers which provide information about the charge, location, and size of each delivered spot. We have generated a program that calculates the dose in phantom from these log files and compares the measurements with the plan. The program has 3 different spot shape models: single Gaussian, double Gaussian and the ASTROID model. The program was benchmarked across different treatment sites for 23 patients and 74 fields. Results: The dose calculated from the log files were compared to those generate by the treatment planning system (Raystation). While the dual Gaussian model often gave better agreement, overall, the ASTROID model gave the most consistent results. Using a 5%–3 mm gamma with a 90% passing criteria and excluding doses below 20% of prescription all patient samples passed. However, the degree of agreement of the log file approach was slightly worse than that of the chamber array measurement approach. Operationally, this implies that if the beam passes the log file model, it should pass direct measurement. Conclusion: We have established and benchmarked a model for log file QA in an IBA proteus plus system. The choice of optimal spot model for a given class of patients may be affected by factors such as site, field size, and range shifter and will be investigated further.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-D-206-02: Evaluation of Partial Storage of the System Matrix for Cone Beam Computed Tomography Using a GPU Platform

Purpose: Iterative reconstruction algorithms in computed tomography (CT) require a fast method for computing the intersections between the photons’ trajectories and the object, also called ray-tracing or system matrix computation. This work evaluates different ways to store the system matrix, aiming to reconstruct dense image grids in reasonable time. Methods: We propose an optimized implementation of the Siddon’s algorithm using graphics processing units (GPUs) with a novel data storage scheme. The algorithm computes a part of the system matrix on demand, typically, for one projection angle. The proposed method was enhanced with accelerating options: storage of larger subsets of the system matrix, systematic reuse of data via geometric symmetries, an arithmetic-rich parallel code and code configuration via machine learning. It was tested on geometries mimicking a cone beam CT acquisition of a human head. To realistically assess the execution time, the ray-tracing routines were integrated into a regularized Poisson-based reconstruction algorithm. The proposed scheme was also compared to a different approach, where the system matrix is fully pre-computed and loaded at reconstruction time. Results: Fast ray-tracing of realistic acquisition geometries, which often lack spatial symmetry properties, was enabled via the proposed method. Ray-tracing interleaved with projection and backprojection operations required significant additional time. In most cases, ray-tracing was shown to use about 66 % of the total reconstruction time. In absolute terms, tracing times varied from 3.6 s to 7.5 min, depending on the problem size. The presence of geometrical symmetries allowed for non-negligible ray-tracing and reconstruction time reduction. Arithmetic-rich parallel code and machine learning permitted a modest reconstruction time reduction, in the order of 1 %. Conclusion: Partial system matrix storage permitted the reconstruction of higher 3D image grid sizes and larger projection datasets at the cost of additional time, when compared to the fully pre-computed approach. This work was supported in part by the Fonds de recherche du Quebec - Nature et technologies (FRQ-NT). The authors acknowledge partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council of Canada (Grant No. 432290).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

CSPlib: A performance portable parallel software toolkit for analyzing complex kinetic mechanisms

Computational singular perturbation (CSP) is a method to analyze dynamical systems. It targets the decoupling of fast and slow dynamics using an alternate linear expansion of the right-hand side of the governing equations based on eigenanalysis of the associated Jacobian matrix. This representation facilitates diagnostic analysis, detection and control of stiffness, and the development of simplified models. For this work, we have implemented CSP in a C++ open-source library CSPlib using the Kokkos parallel programming model to address portability across diverse heterogeneous computing platforms, i.e., multi/many-core CPUs and GPUs. We describe the CSPlib implementation and present its computational performance across different computing platforms using several test problems. Specifically, we test the CSPlib performance for a constant pressure ignition reactor model on different architectures, including IBM Power 9, Intel Xeon Skylake, and NVIDIA V100 GPU. The size of the chemical kinetic mechanism is varied in these tests. As expected, the Jacobian matrix evaluation, the eigensolution of the Jacobian matrix, and matrix inversion are the most expensive computational tasks. When considering the higher throughput characteristic of GPUs, GPUs performs better for small matrices with higher occupancy rate. CPUs gain more advantages from the higher performance of well-tuned and optimized linear algebra libraries such as OpenBLAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Thermally evaporated mechanically hard tin oxide thin films for opto-electronic apllications

Tungsten doped tin oxide (WTO) and Molybdenum doped tin oxide (MoTO) thin film were deposited on corn glass by thermal evaporation method. The films were annealed at 350°C for one hour. Structural analysis using Xray diffraction data shows both the films are polycrystalline in nature with monoclinic structure of tin oxide, Sn{sub 3}O{sub 4}, corresponding to JCPDS card number 01-078-6064. SEM photograph showed that both the films have spherical grains with size in the range of 20–30 nm. Compositional analysis was carried out using EDS which reveals the presence of Sn, O and the dopant Mo/W only thereby indicating the absence of any secondary phase in the films. The films are found to contain nearly 6 wt% of Mo, 8 wt% of W as dopants respectively. The transmission pattern for both the films in the spectral range 200 – 2000 nm shows that W doping gives a transparency of nearly 80% from 380 nm onwards while Mo doping has less transparency of 39% at 380nm. Film hardness measurement using Triboscope shows a film hardness of about 9–10 GPa for both the films. It indicates that W or M doping in tin oxide provides the films the added advantage of withstanding the mechanical wear and tear due to environmental fluctuations By optimizing the optical and electrical properties, W/Mo doped tin oxide films may be explored as window layers in opto-electronic applications such as solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-C-BRC-05: Monte Carlo Calculations to Establish a Simple Relation of Backscatter Dose Enhancement Around High-Z Dental Alloy to Its Atomic Number

Purpose: To establish a simple relation of backscatter dose enhancement around a high-Z dental alloy in head and neck radiation therapy to its average atomic number based on Monte Carlo calculations. Methods: The PHITS Monte Carlo code was used to calculate dose enhancement, which is quantified by the backscatter dose factor (BSDF). The accuracy of the beam modeling with PHITS was verified by comparing with basic measured data namely PDDs and dose profiles. In the simulation, a high-Z alloy of 1 cm cube was embedded into a tough water phantom irradiated by a 6-MV (nominal) X-ray beam of 10 cm × 10 cm field size of Novalis TX (Brainlab). The ten different materials of high-Z alloys (Al, Ti, Cu, Ag, Au-Pd-Ag, I, Ba, W, Au, Pb) were considered. The accuracy of calculated BSDF was verified by comparing with measured data by Gafchromic EBT3 films placed at from 0 to 10 mm away from a high-Z alloy (Au-Pd-Ag). We derived an approximate equation to determine the relation of BSDF and range of backscatter to average atomic number of high-Z alloy. Results: The calculated BSDF showed excellent agreement with measured one by Gafchromic EBT3 films at from 0 to 10 mm away from the high-Z alloy. We found the simple linear relation of BSDF and range of backscatter to average atomic number of dental alloys. The latter relation was proven by the fact that energy spectrum of backscatter electrons strongly depend on average atomic number. Conclusion: We found a simple relation of backscatter dose enhancement around high-Z alloys to its average atomic number based on Monte Carlo calculations. This work provides a simple and useful method to estimate backscatter dose enhancement from dental alloys and corresponding optimal thickness of dental spacer to prevent mucositis effectively.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Reverse-Mode Algorithmic Differentiation of an OpenMP-Parallel Compressible Flow Solver

y Reverse-mode algorithmic differentiation (AD) is an established method for obtaining adjoint derivatives of computer simulation applications. In computational fluid dynamics (CFD), adjoint derivatives of a cost function output such as drag or lift with respect to design parameters such as surface coordinates or geometry control points are a key ingredient for shape optimization, uncertainty quantification and flow control. The computational cost of CFD applications and their derivatives makes it essential to use high-performance computing hardware efficiently, including multi- and many-core architectures. Nevertheless, OpenMP is not supported in most AD tools, and previously shown methods achieve poor scalability of the derivative code. We present the AD of an OpenMP-parallelized finite volume compressible flow solver for unstructured meshes. Our approach enables us to reuse the parallelization of the original code in the computation of adjoint derivatives. The method works by identifying code segments that can be differentiated in reverse-mode without changing their memory access pattern. The OpenMP parallelization is integrated into the derivative code during the build process in a way that is robust to modifications of the original code and independent of the OpenMP support of the differentiation tool. We show the scalability of our adjoint CFD solver on test cases ranging from thousands to millions of finite volume mesh cells on CPUs with up to 16 threads as well as on an Intel XeonPhi card with 236 threads. We demonstrate that our approach is more practical to implement for production-sized CFD codes and produces more efficient adjoint derivative code than previously shown AD methods.

Huckelheim, Jan↗
DOE OSTI2013

Optimization Using Metamodeling in the Context of Integrated Computational Materials Engineering (ICME)

Predictive Design Technologies, LLC (PDT) proposed to employ Integrated Computational Materials Engineering (ICME) tools to help the manufacturing industry in the United States regain the competitive advantage in the global economy. ICME uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. With the advent of accurate modeling and simulation along with significant increases in high performance computing (HPC) power, virtual design and manufacturing using ICME tools provide the means to reduce product development time and cost by alleviating costly trial-and-error physical design iterations while improving overall quality and manufacturing efficiency. To reduce the computational cost necessary for the large-scale HPC simulations and to make the methodology accessible for small and medium-sized manufacturers (SMMs), metamodels are employed. Metamodels are approximate models (functional relationships between input and output variables) that can reduce the simulation times by one to two orders of magnitude. In Phase I, PDT, partnered with Mississippi State University (MSU), demonstrated the feasibility of the proposed methodology by employing MSU?s internal state variable (ISV) plasticity-damage model with the help of metamodels to optimize the microstructure-process-property-cost for tube manufacturing processes used by Plymouth Tube Company (PTC), which involves complicated temperature and mechanical loading histories. PDT quantified the microstructure-property relationships for PTC?s SAE J525 electric resistance-welded cold drawn low carbon hydraulic 1010 steel tube manufacturing processes at seven different material states and calibrated the ISV plasticity material parameters to fit experimental tensile stress-strain curves. PDT successfully performed large scale finite element (FE) simulations in an HPC environment using the ISV plasticity model in Abaqus FE analyses of the tube forming, sizing, drawing, welding, and normalizing processes. The simulation results coupled with the manufacturing cost data were used to develop prototype metamodeling (quick response) codes which could be used to predict and optimize the microstructure-process-property-cost relationships. The developed ICME metamodeling toolkits are flexible enough to be applied to other manufacturing processes (e.g. forging, forming, casting, extrusion, rolling, stamping, and welding/joining) and metamodeling codes can run on laptop computers. Based on the work completed in Phase I, in Phase II, PDT proposes to continue to refine the ISV model by correlating and incorporating the uncertainties in the microstructure, mechanical testing, and modeling. Following the model refinement, FE analyses will be simulated and will provide even more realistic predictions as they include an appropriate window of uncertainty. Using the HPC output (FE analyses) as input, the quick-response metamodel codes will more accurately predict and optimize the microstructure-process-property-cost relationships. Furthermore, PDT propose to employ the ICME metamodeling toolkits to help develop a new tube product using entirely new high strength steel. The modeling of the high strength steel manufacturing process will replace the costly and time consuming trial-and-error methods that were used in the tubing industry previously. This simulation-based process prototyping will greatly benefit our industrial partners by opening up new market spaces due to new products with greater capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tailoring Cementitious Materials Towards Value-Added Use of Large CO2 Volumes

The main thrust of the project is to develop scalable, economical and convenient methods of delivering carbon dioxide to concrete, and to tailor the chemistry of concrete to make beneficial use of large carbon dioxide volumes towards achieving enhanced performance, economic, sustainability and energy-efficiency attributes. Concrete materials incorporating two different inorganic binders based on calcium silicate hydrate (Portland cement) and alkali aluminosilicate hydrate (geopolymer) were considered in the project. The novel method of carbon dioxide delivery developed in the project involves mechanosorption into cementitious materials during their size reduction. The mechanosorbed carbon dioxide becomes available during production of concrete to induce carbonation reactions which enhance concrete properties and also sequester carbon dioxide. Experimental evidence was produced for mechanosorption (mechanochemical binding) of carbon dioxide into iron slag and Portland cement, the amorphous and reactive nature of the carbonates formed via mechanosorption, and their contributions towards enhancement of concrete material properties by inducing carbonation reactions. It was shown that mechanosorption of carbon dioxide can be accomplished by simple modification of the existing milling step in production of cementitious materials. An alternative carbon dioxide delivery method was also considered where curing of concrete products was performed in carbon dioxide. A host of additives were considered to enhance the sorption of carbon dioxide, dissolution of cementitious minerals in aqueous media, carbonation reactions, and co-precipitation of hydrates and carbonates for concrete production. Experimental investigations were conducted to identify the additives which offer the greatest promise for enhancing the carbon dioxide sequestration and the beneficial effects of carbonation reactions on concrete materials with different binder chemistries. The results confirmed that tailoring the chemistry of inorganic binders to suit carbon dioxide mechanosorption and carbonation reactions yields significant benefits. Optimization experimental investigations were undertaken with selected additives to further enhance the economics, environmental and performance benefits of the process. The optimum concrete materials incorporating chemically bound carbon dioxide were thoroughly characterized. The test results demonstrated the potential to raise the carbon dioxide sequestration of concrete, and to pronounce the consequent gains in the mechanical, barrier and durability characteristics of concrete. Analytical chemistry and theoretical methods were employed to provide insight into the mechanochemical binding of carbon dioxide, the mechanisms through which carbonation reactions enhance concrete properties, and the impacts of additives on the process. Initial and life-cycle environmental, economic and energy analyses were undertaken. The outcomes of these analyses demonstrated the value of the approach in sequestering significant quantities of carbon dioxide can to induce carbonation reactions which improve diverse material properties of concrete, and significantly lower the energy content and cost of concrete production. The project outcomes offer commercially viable means of transforming concrete, the most widely used material of construction, from a major source of carbon dioxide emission and energy consumption into a valuable resource for large-volume carbon dioxide sequestration. The technology promises to significantly enhance the structural efficiency, service life, sustainability, economics and energy-efficiency of the concrete-based infrastructure

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

HARMONY: Large-Scale Architecture Search for Efficient Hybrid Language Models

As large language models scale to trillions of parameters, their computational and memory requirements present critical challenges for efficient training and deployment. While Mixture of Experts (MoE) architectures enable efficient scaling through sparse parameter activation, and state-space models like Mamba offer linear-time complexity, principled methods for combining these paradigms remain undeveloped. We introduce HARMONY (Hybrid Architecture Research for Mamba, Optimized with Neural efficiencY), a multi-objective evolutionary neural architecture search framework for discovering efficient hybrid language models that integrate Transformer attention mechanisms, Mixture-of-Experts routing, and Mamba state-space components. Through large-scale distributed search using 16,384 MI250X GPUs on the Frontier supercomputer, HARMONY explores a comprehensive design space encompassing six attention variants (MHA, MQA, GQA, MLA, SWA, and Mamba-2), variable MoE configurations with both routed and shared experts, and extensive Mamba hyperparameters. Our framework discovers heterogeneous architectures that balance training performance with computational efficiency through multi-objective optimization incorporating latency penalties and fitness-based selection. Analysis of discovered architectures reveals that optimal hybrid designs favor heterogeneous component mixing rather than homogeneous patterns, with Mamba-2 and Multi-Head Latent Attention (MLA) emerging as preferred mechanisms. Discovered architectures demonstrate superior training efficiency: our best configuration achieves a final perplexity of 1.0874 with 2.38B parameters while processing 4,320 tokens/second, outperforming significantly larger manually designed models. Full-scale evaluation shows HARMONY's top architectures achieve better loss trajectories than equivalently-sized models using state-of-the-art configurations including Mixtral, Jamba, and Samba. Additionally, we demonstrate 91% weak scaling efficiency when training discovered 36B-parameter models across 1,024 GPUs. HARMONY is released as an open framework with comprehensive tools for building and training hybrid models using expert-data-pipeline parallelism, democratizing access to automated architecture design for next-generation language models.

Herron, Emily [ORNL] (ORCID:0000000273008172)↗
DOE OSTI2015

SU-E-J-240: Development of a Novel 4D MRI Sequence for Real-Time Liver Tumor Tracking During Radiotherapy

Purpose: To develop a Novel 4D MRI Technique that is feasible for realtime liver tumor tracking during radiotherapy. Methods: A volunteer underwent an abdominal 2D fast EPI coronal scan on a 3.0T MRI scanner (Siemens Inc., Germany). An optimal set of parameters was determined based on image quality and scan time. A total of 23 slices were scanned to cover the whole liver in the test scan. For each scan position, the 2D images were retrospectively sorted into multiple phases based on breathing signal extracted from the images. Consequently the 2D slices with same phase numbers were stacked to form one 3D image. Multiple phases of 3D images formed the 4D MRI sequence representing one breathing cycle. Results: The optimal set of scan parameters were: TR= 57ms, TE= 19ms, FOV read= 320mm and flip angle= 30°, which resulted in a total scan time of 14s for 200 frames (FMs) per slice and image resolution of (2.5mm,2.5mm,5.0mm) in three directions. Ten phases of 3D images were generated, each of which had 23 slices. Based on our test scan, only 100FMs were necessary for the phase sorting process which may lower the scan time to 7s/100FMs/slice. For example, only 5 slices/35s are necessary for a 4D MRI scan to cover liver tumor size ≤ 2cm leading to the possibility of tumor trajectory tracking every 35s during treatment. Conclusion: The novel 4D MRI technique we developed can reconstruct a 4D liver MRI sequence representing one breathing cycle (7s/ slice) without an external monitor. This technique can potentially be used for real-time liver tumor tracking during radiotherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

D-Guaranteed Discrimination of Statistical Hypotheses: a Review of Results and Unsolved Problems

We compare two sequential d-guaranteed tests and an optimal d-guaranteed test based on a fixed number of observations with respect to the average number of observations within the most accepted practical applications of Bayesian probabilistic models. We consider the sequential “first skipping” test, the sequential locally efficient test based on the score statistic, and the test based on a fixed number of observations that minimizes the necessary sample size. We study various characteristics of these tests connected with the number of observations within three probabilistic models, namely, the normal (ϑ, σ{sup 2}) distribution of the observed random variable and the normal a priori distribution of ϑ with fixed σ{sup 2}; the exponential distribution with the intensity parameter ϑ and the a priori gamma distribution of ϑ; and the Bernoulli sampling with the success probability ϑ and the a priori beta distribution of ϑ. We discuss the connection of the d-posterior approach with the compound decision problem as applied to the analysis of data provided by microchips (when the false discovery rate, or FDR, for short, is treated as the d-risk of the first kind). We present the vast data on characteristics of the mentioned tests obtained by the method of mathematical modeling in several tables. We discuss unsolved problems of the d-guaranteed discrimination of hypotheses with the minimal number of observations and approaches to their solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Predictive Modeling of Electrodeposition in a Single Pore Flow-Through Electrode: From Electronucleation to Coating Thickness Uniformity

The emergence of advanced manufacturing methods capable of producing porous three-dimensional structures has expanded the design space for next-generation functional components. The ability to fabricate ordered 3D foams for use in electrocatalysis reactors has increased the need for controlled deposition of catalytic metals onto porous support materials, such as carbon. However, there is a lack of clear design guidelines for electrodeposition onto 3D substrates, due to the geometric complexity and multi-scale nature of the problem. Furthermore, electro-nucleation phenomena are often overlooked in macro-scale models of current distribution during deposition. Here, a graphite flow-through electrode (FTE) is used as a model system for copper deposition within a single pore. Potential distributions and electro-nucleation phenomena are coupled in a continuum level model by incorporating nucleation size and density as a function of overpotential, determined experimentally using in situ atomic force microscopy (AFM). The model predictions are validated by measuring the coating uniformity in the pore using micro-computed X-ray tomography (μCT). A scaling analysis comprising dimensionless parameters such as the Wagner number is presented. The simplified scaling relationship framework can guide the electrodeposition process and electrode design to optimize plating of porous substrates under fluid flow conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Age at release affects developmental physiology and sex-specific phenotypic diversity of hatchery steelhead trout (Oncorhynchus mykiss)

Most steelhead trout hatcheries increase growth rate during rearing to produce and release yearling smolts for harvest augmentation, but natural steelhead exhibit variable age of smoltification, so this common rearing practice may not be ideal for programs focused on recovering imperiled wild stocks; therefore, it is important to investigate and compare alternative hatchery rearing methods that promote life history diversity. Over six consecutive years, the Winthrop National Fish Hatchery on the Methow River, WA reared and released paired groups of age-1 (S1) and age-2 (S2) steelhead smolts. To understand how the two rearing methods affected developmental ontogeny and life-history, fish were sampled prior to hatchery release for factors associated with smoltification (size, gill Na+/K+ ATPase activity, and a qualitative smolt phenotype) and sexual maturation (sex, pituitary and testis mRNA transcripts, gonadosomatic index, and plasma 11-ketotestosterone). Our objectives were to quantify levels of smoltification and male maturation during hatchery rearing, combine metrics to estimate residualism (failure to migrate upon release), and compare the treatments by sex. Overall, S2 rearing produced 7.8% more smolts and 44-fold (4.4 vs. 0.1%) more precociously mature males than S1 rearing. Conversely, S1 rearing produced 31.6% more residuals than S2 rearing. While the proportion of total male residuals was comparable between treatments, the S1 treatment produced approximately five-fold more female residuals (20.6 vs. 4.2%). Because residuals contribute minimally to adult returns and the number of returning adult females is critical to the success of salmonid supplementation efforts, developing rearing techniques that maximize migration in females is a management priority. Physiological assessments are useful for characterizing and quantifying the effects and risks of different hatchery rearing regimes on steelhead life-history, in addition to providing sex-specific guidance to inform and optimize conservation management goals in supplementation programs.

Middleton, Mollie A. (ORCID:0009000905577865)↗