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At least 199 records · Page 11

OpenCGRA: An Open-Source Unified Framework for Modeling,Testing, and Evaluating CGRAs

Coarse-grained reconfigurable arrays (CGRAs),loosely defined as arrays of functional units (e.g, adder, sub-tractor, multiplier, divider, or larger multi-operation units, butsmaller than a general-purpose core) interconnected through aNetwork-on-Chip, provide higher flexibility than domain-specificASIC accelerators while offering increased hardware efficiencywith respect to fine-grained reconfigurable devices, such as FieldProgrammable Gate Arrays (FPGAs). The fast evolving fieldsof machine learning and edge computing, which are seeing acontinuous flow of novel algorithms and larger models, makeCGRAs ideal target architectures to allow domain specializationwithout loosing too much generality. They also generally offerquicker and more effective reconfigurability than FPGAs, po-tentially allowing adaptation during actual algorithm execution,and implement a dataflow programming paradigm that adaptswell to these emerging workloads. Designing and generating aCGRA, however, still requires to define the type and number ofthe specific functional units, implement their interconnect andthe network topology, and perform its simulation and validation,given a variety of workloads of interest.In this paper, we propose OpenCGRA, a Python-based unifiedframework that integrates generation, modeling, testing and eval-uation for CGRAs. OpenCGRA is the first open-source integratedframework able to support the full top-to-bottom design flow forspecializing and implementing CGRAs: modeling at different ab-straction levels (functional level, cycle level, register-transfer level),generation, simulation, testing at different granularities (unit test-ing, integration testing, property-based testing), and characteriza-tion (area, power, and timing). OpenCGRAs will be made availableon GitHub.

CGRA, synthesis↗

Multidisciplinary concurrent optimization framework for multi-phase building design process

Modern day building design projects require multidisciplinary expertise from architects and engineers across various phases of the design (conceptual, preliminary, and detailed) and construction processes. The Architecture Engineering and Construction (AEC) community has recently shifted gears toward leveraging design optimization techniques to make well-informed decisions in the design of buildings. However, most of the building design optimization efforts are either multidisciplinary optimization confined to just a specific design phase (conceptual/preliminary/detailed) or single disciplinary optimization (structural/thermal/daylighting/energy) spanning across multiple phases. Complexity in changing the optimization setup as the design progresses through subsequent phases, interoperability issues between modeling and physics-based analysis tools used at later stages, and the lack of an appropriate level of design detail to get meaningful results from these sophisticated analysis tools are few challenges that limit multi-phase multidisciplinary design optimization (MDO) in the AEC field. Here this paper proposes a computational building design platform leveraging concurrent engineering techniques such as interactive problem structuring, simulation-based optimization using meta models for energy and daylighting (machine learning based) and tradespace visualization. The proposed multi-phase concurrent MDO framework is demonstrated by using it to design and optimize a sample office building for energy and daylighting objectives across multiple phases. Furthermore, limitations of the proposed framework and future avenues of research are listed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

An Operational Resilience Metric to Evaluate Inertia and Inverter-based Generation on the Grid

In an effort to reduce carbon emissions and curtail the effects of climate change there has been considerable effort to increase the penetration of inverter-based renewable energy sources. The adoption of renewable generation over conventional inertia-based generation sources is forming considerable challenges for the operation and stability of the power system. The power system has been designed around generation units characterized by high inertia and primary frequency response (PFR), allowing them to respond to disturbances such as faults or generators tripping off line. In contrast, the modern inverter-based assets are characterized by no contribution to inertia and they typically provide stochastic generation at their maximum output, thus having no contribution to PFR during low-frequency disturbance events. Because of this, inertia in power systems is reducing, resulting in a faster rate of frequency change after a disturbance occurs. As more inverter-based generation units are added to the grid it is important to understand the stability of the system and the size of disturbance a system is capable of withstanding. This paper presents a resilience metric that evaluates the maximum size of disturbance a systems can withstand based on the system inertia and the primary frequency control of inverter and inertia-based generation. The results are shown visually and are based on the real-time operation of generation units and their characteristics such as latency, ramp rates, and energy constraints. It is demonstrated that the real-time positioning or bias of the generating units has an effect of the size of disturbance that a system can withstand, i.e. its resilience. It is expected that this type of analysis can help operators increase the resilience of power systems in the future.

13 HYDRO ENERGY↗

Designing Operationally Flexible Diafiltration Membrane Systems for Critical Mineral Separations

This talk presents the design of operationally flexible diafiltration membrane systems for Li/Co recovery, and applies robust optimization methodologies using these flexible systems to generate optimal designs immune to membrane manufacturing variability and uncertain process inlet conditions. The results highlight the use of robust optimization to find design strategies and insights that may reduce technical risks arising from model uncertainties.

Yao, Jason↗

Treatment and Mineral Recovery from Combustion Residual Leachate and Produced Water

This talk presents the design of operationally flexible diafiltration membrane systems for Li/Co recovery, and applies robust optimization methodologies using these flexible systems to generate optimal designs immune to membrane manufacturing variability and uncertain process inlet conditions. The results highlight the use of robust optimization to find design strategies and insights that may reduce technical risks arising from model uncertainties.

Able, Chad↗

Generation of Beamline Sources – Preliminary Design (Second Target Station (STS) Project)

This report provides a short summary of how four neutron beamline sources at the US Department of Energy’s Oak Ridge National Laboratory were generated for use in shielding and activation analysis along Second Target Station (STS) neutron beamlines, inside and outside the bunker, and inside instrument caves. Analysis of these sources shows that an angular acceptance of ±2° from the axis of the neutron beamline is all that is needed to accurately model dose rates for these applications. Further analysis shows that the surface area of the tallies used to calculate these sources, and therefore the number of particles in the sources (normalization), should be scaled up to ~19 × 19 cm to provide conservative estimates of dose rate outside the bunker. The spectrum of neutrons entering beamline 11 (ST11), which has the hardest spectrum at high energies and the most neutrons below 100 eV, produces the largest prompt dose rates inside and outside the bunker and the largest number of activation products inside the bunker, therefore, producing the largest residual dose rates.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Enabling rapid COVID-19 small molecule drug design through scalable deep learning of generative models

We improved the quality and reduced the time to produce machine learned models for use in small molecule antiviral design. Our globally asynchronous multi-level parallel training approach strong scales to all of Sierra with up to 97.7% efficiency. We trained a novel, character-based Wasserstein autoencoder that produces a higher quality model trained on 1.613 billion compounds in 23 minutes while the previous state of the art takes a day on 1 million compounds. Reducing training time from a day to minutes shifts the model creation bottleneck from computer job turnaround time to human innovation time. Our implementation achieves 318 PFLOPs for 17.1% of half-precision peak. We will incorporate this model into our molecular design loop enabling the generation of more diverse compounds; searching for novel, candidate antiviral drugs improves and reduces the time to synthesize compounds to be tested in the lab.

Jacobs, Sam Ade↗

De novo design of high-affinity binders of bioactive helical peptides

Many peptide hormones form an α-helix on binding their receptors, and sensitive methods for their detection could contribute to better clinical management of disease. De novo protein design can now generate binders with high affinity and specificity to structured proteins. However, the design of interactions between proteins and short peptides with helical propensity is an unmet challenge. Here we describe parametric generation and deep learning-based methods for designing proteins to address this challenge. We show that by extending RFdiffusion to enable binder design to flexible targets, and to refining input structure models by successive noising and denoising (partial diffusion), picomolar-affinity binders can be generated to helical peptide targets by either refining designs generated with other methods, or completely de novo starting from random noise distributions without any subsequent experimental optimization. The RFdiffusion designs enable the enrichment and subsequent detection of parathyroid hormone and glucagon by mass spectrometry, and the construction of bioluminescence-based protein biosensors. The ability to design binders to conformationally variable targets, and to optimize by partial diffusion both natural and designed proteins, should be broadly useful.

59 BASIC BIOLOGICAL SCIENCES↗

Development of the generation III (ATR generation I) Plutonium-238 production target design

A domestic supply chain to produce 238 Pu fuel for radioisotope thermoelectric generators is critical for enabling future space exploration. A multi-laboratory effort has worked to establish a common target design to efficiently produce 238 Pu in two research reactors. This approach ensures that the annual production goals set forth by NASA are met, while also establishing redundant production capabilities. Here, this paper describes the effort to develop the common target design as well as considerations for future applications for the irradiation platform.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Influence of the air-cooled supercritical carbon dioxide recompression cycle design-point on molten salt power tower techno-economic performance

Here, this paper investigates the techno-economic performance of a molten salt power tower integrated with an air-cooled supercritical carbon dioxide recompression cycle. Prior research into the cycle design point showed trade-offs between efficiency, cost, and temperature difference across the heat input, resulting in trade-offs between the design-point generation of the molten salt power tower system and the cost of sensible-heat thermal energy storage. Prior research into cycle off-design showed that colder ambient temperature designs have higher efficiencies on cold days but lower efficiency and capacity degradation on hot days. We present a framework to evaluate how cycle design, cost, and corresponding off-design performance affect the techno-economic performance of the molten salt power tower system. We use a steady-state off-design cycle model assuming fixed shaft speeds, inventory control, and air-cooler fan power control and integrate the cycle model with the molten salt power tower model from the National Renewable Energy Laboratory's System Advisor Model. First, we present a surrogate model that uses a heuristic approach to correct the interpolation when the cycle reaches capacity limitations at ambient temperatures hotter than design. Next, we evaluate how the recompression cycle design-point ambient temperature, air-cooler approach temperature, air-cooler fan power, and recuperator conductance influence cycle and system design metrics. Finally, we complete annual simulations using an hourly "duck curve" pricing schedule and present annual performance metrics to evaluate the cumulative effects of the cycle design parameters and corresponding off-design performance on molten salt power tower techno-economics.

14 SOLAR ENERGY↗

ASAP: Automatic Synthesis of Area-Efficient and Precision-Aware CGRAs

Coarse-grained reconfigurable accelerators (CGRAs) are a promising accelerator design choice that strikes a balance between performance and adaptability to different computing patterns across various applications domains. Designing a CGRA for a specific application domain involves enormous software/hardware engineering effort. Recent research works explore loop transformations, functional unit types, network topology, and memory size to identify optimal CGRA designs given a set of kernels from a specific application do- main. Unfortunately, the impact of functional units with different precision support has rarely been investigated. To address this gap, we propose ASAP – a hardware/software co-design framework that automatically identifies and synthesizes optimal precision-aware CGRA for a set of applications of interest. Our evaluation shows that ASAP generates specialized designs 3.2×, 4.21×, and 5.8× more efficient (in terms of performance per unit of energy or area) than non-specialized homogeneous CGRAs, for the scientific computing, embedded, and edge machine learning domains, respectively, with limited accuracy loss. Moreover, ASAP provides more efficient designs than other state-of-the-art synthesis frameworks for specialized CGRAs.

artificial intelligence↗

Creep-fatigue Behavior and Damage Accumulation of a Candidate Structural Material for Concentrating Solar Power Solar Thermal Receiver (Final Technical Report)

Creep-fatigue deformation is an important consideration for a thermal receiver in Concentrating Solar Power systems due to the constant static stress or pressure, diurnal cycling, and elevated service temperatures required for efficient operation. An accurate description of the creep-fatigue behavior, not available for five of the six candidate materials, is important for assessment of preliminary designs. This project has provided a detailed analysis of the creep-fatigue behavior and damage accumulation of Alloy 740H, a candidate structural material for a CSP solar thermal receiver to address a critical knowledge barrier for receiver designs identified in the CSP Gen3 Demonstration Roadmap. This project was divided in to three tasks, split between two general categories: Experimental and design methodology. Tasks 1 and 3, relating to the collection of data on Alloy 740H plate and sheet forms, respectively, were performed at the Idaho National Laboratory and used as input to Task 2, the development of design methodology performed at Argonne National Laboratory. Experimental work covered limited tensile and creep testing to fill gaps in available data that is currently available and to demonstrate how the plate of Alloy 740H tested in this work compared to historical data. A more substantial testing program for fatigue and creep-fatigue was performed, with particular emphasis on creep-fatigue as there is little available data and it is necessary to understand the creep-fatigue interaction and develop related design models. This effort includes the development of rules for the design of solar receiver components against high temperature creep-fatigue and ratcheting failure modes. The ASME Code rules for high temperature nuclear components was used to the basis of the method but adjustments will be made to reflect the generally shorter, diurnal operating cycles of thermal receivers and the relative consequences of failure, comparing nuclear to solar components. This work has provided guidance for the design of components for concentrating power facilities operating at high temperatures and undergoing high, secondary thermal stresses relative to the applied primary pressure stress. The design rules were developed for the design of Generation 3 CSP tubular receivers manufactured from Alloy 740H, but are generally applicable to a wide range of component types undergoing similar loads. Procedural design rules for components to be used in conjunction with the 2019 edition of the ASME Boiler & Pressure Vessel Code and the corresponding design data for Alloy 740H have been developed. A commentary describing the rationale behind the design rules and the data underlying the design material properties, as well as an extensive set of worked sample problems detailing the application of the rules to CSP components were developed as a part of this project, with a separate report covering these aspects in detail and included in the Appendix of this report.

14 SOLAR ENERGY↗

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.

generative model↗

Micropolar deep material network

This study extends the Deep Material Network (DMN), a physics-informed machine learning framework, to predict the homogenized mechanical response of composite materials with micropolar (Cosserat-type) constitutive behavior. This extension incorporates microstructure-dependent size effects, enabling accurate, efficient, and size-aware predictions for composites with complex internal architectures. While traditional, direct numerical simulation micropolar models effectively capture size effects by introducing extra local degrees of freedom, they bring significant computational challenges, particularly for multiscale analyses relevant to engineering applications. The micropolar DMN developed in this paper achieves high accuracy while significantly reducing computation time compared to micropolar direct numerical simulations. This advancement enables multiscale analyses and parameter studies that were previously impractical, such as high-cycle fatigue simulations and comprehensive investigations of internal length scale effects notably in size-dependent plastic response and the optimization of lattice structures. By uniting microstructure-sensitive modeling, physics-driven learning, and scalable surrogate modeling, the micropolar DMN paves the way for accelerated material design, large-scale parametric studies, and the reliable incorporation of size-dependent effects across a wide range of engineering applications, including optimization and next-generation composite design.

36 MATERIALS SCIENCE↗

StructuredFuzzer: Fuzzing Structured Text-Based Control Logic Applications

Rigorous testing methods are essential for ensuring the security and reliability of industrial controller software. Fuzzing, a technique that automatically discovers software bugs, has also proven effective in finding software vulnerabilities. Unsurprisingly, fuzzing has been applied to a wide range of platforms, including programmable logic controllers (PLCs). However, current approaches, such as coverage-guided evolutionary fuzzing implemented in the popular fuzzer American Fuzzy Lop Plus Plus (AFL++), are often inadequate for finding logical errors and bugs in PLC control logic applications. They primarily target generic programming languages like C/C++, Java, and Python, and do not consider the unique characteristics and behaviors of PLCs, which are often programmed using specialized programming languages like Structured Text (ST). Furthermore, these fuzzers are ill suited to deal with complex input structures encapsulated in ST, as they are not specifically designed to generate appropriate input sequences. This renders the application of traditional fuzzing techniques less efficient on these platforms. To address this issue, this paper presents a fuzzing framework designed explicitly for PLC software to discover logic bugs in applications written in ST specified by the IEC 61131-3 standard. The proposed framework incorporates a custom-tailored PLC runtime and a fuzzer designed for the purpose. We demonstrate its effectiveness by fuzzing a collection of ST programs that were crafted for evaluation purposes. We compare the performance against a popular fuzzer, namely, AFL++. The proposed fuzzing framework demonstrated its capabilities in our experiments, successfully detecting logic bugs in the tested PLC control logic applications written in ST. On average, it was at least 83 times faster than AFL++, and in certain cases, for example, it was more than 23,000 times faster.

47 OTHER INSTRUMENTATION↗

Write-up on the analytical formalism for DTL Synchrotron and Betatron frequencies estimates

Appendix A contains tables of the DTL tanks geometry, generated using PARMILA code with input parameters of initial and final energy, accelerating gradient, synchronouse phase, and using DTLfish code (part of the SUPERFISH/POISSON package of codes). Details of the design and generation od the DTL geometry will be presented in a separate report. After generation of the DTL geometry and initial beam dynamics simulations, the analytic estimates of the synchrotron and betatron oscillations, as well as presence of the parametric resonance of first order were done. In present report the analytic background of those estimates, as well as the results of these are presented.

43 PARTICLE ACCELERATORS↗

Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms

This study examines the effectiveness of generative models in drug discovery, material science, and polymer science, aiming to overcome constraints associated with traditional inverse design methods relying on heuristic rules. Generative models generate synthetic data resembling real data, enabling deep learning model training without extensive labeled datasets. They prove valuable in creating virtual libraries of molecules for material science and facilitating drug discovery by generating molecules with specific properties. While generative adversarial networks (GANs) are explored for these purposes, mode collapse restricts their efficacy, limiting novel structure variability. To address this, we introduce a masked language model (LM) inspired by natural language processing. Although LMs alone can have inherent limitations, we propose a hybrid architecture combining LMs and GANs to efficiently generate new molecules, demonstrating superior performance over standalone masked LMs, particularly for smaller population sizes. This hybrid LM-GAN architecture enhances efficiency in optimizing properties and generating novel samples.

97 MATHEMATICS AND COMPUTING↗

Real-Twin

Real-Twin is a unified, model-agnostic scenario generation tool designed to streamline and standardize the evaluation of emerging mobility technologies. It provides an end-to-end framework that includes robust workflows, integrated tools, and comprehensive metrics to generate, calibrate, and benchmark microscopic traffic simulation scenarios across multiple platforms. Key Features of Real-Twin include: - Unified Scenario Generation: generate transferable, simulation-ready scenarios from heterogeneous data sources using a consistent workflow. - Automated Calibration Workflow: bridges simulation and real-world data, minimizing manual effort and making traffic simulation more accessible to researchers and engineers. - Model-Agnostic Compatibility: supports SUMO, VISSIM, and AIMSUN for cross-platform scenario generation and benchmarking. Enables reliable comparisons and reproducibility across different simulation tools. - Consistent Scenarios across Different Simulators: generate comparable simulation scenarios across different microscopic traffic simulators, providing users the ability to conduct benchmarking and cross-validation that are crucial for ensuring the reliability and reproducibility of simulation results. - Emerging Technology Support: includes a scenario database and pipeline for studying autonomous vehicles (AVs), with planned extensions to CAVs, EVs, and other advanced technologies.

Wang, Chieh (Ross) [Oak Ridge National Laboratory ↗