Layer time control for large scale additive manufacturing using high performance computing
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Kim, Seokpum (Pum) [Oak Ridge National Laboratory ↗
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Frontier Job-Centric Telemetry Dataset
Comprehensive analysis of high-performance computing (HPC) systems requires linking workload execution to system behavior. This kind of analysis is vital for diagnosing performance issues, managing capacity, detecting anomalous workloads, and understanding how applications interact with system hardware. This job-centric telemetry dataset unifies scheduler job records with node-level measurements, enabling direct association between workloads and their corresponding power, thermal, and performance characteristics. It contains sanitized, scheduler related metadata for 152,400 individual jobs that ran on the Frontier supercomputer and ended on selected days throughout 2024 and 2025, a subpopulation of ~6.8% of the total number of allocated jobs with non-zero run time on the system over that same period. Each is linked with files that contain telemetry time series records of the power utilization and temperature behavior of its allocated nodes and their processors during the run time of the job. Where available, a portion of the job files also contain network performance time series. Jobs are sampled from select days that reflect normal levels of user activity and possess job size distributions with large numbers of leadership class jobs (>20% of Frontier nodes). Jobs in this dataset attempt to best represent successful user workflows.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Computer program for analyzing battery performance data
Computer programs for processing and analyzing nickel-cadmium battery and time-dependent data
COMPUTER PROGRAM↗
Knowledge-guided learning with curated prior genetic biomarkers for robust model interpretation
Abstract Motivation Knowledge-guided learning offers effective and robust model training strategies in data-scarce settings by incorporating established domain knowledge, thereby enhancing generalization, robustness, and interpretability. By contrast, conventional deep learning approaches rely purely on data-driven learning, which can limit robust model interpretability, particularly in high-dimensional settings with limited size samples. In computational biology, knowledge-guided learning has primarily leveraged network- and structural-based knowledge, leading to biologically interpretable representations and enhanced predictive performance compared to conventional approaches. However, curated biomarkers, one of the most accessible forms of biological knowledge, remain largely unexplored within knowledge-guided paradigms. Results In this study, we propose a model-agnostic training paradigm, Biomarker-driven Explainable Prior-guided Learning (BioExPL), that can be applied to any neural networks that incorporates curated prior knowledge. BioExPL enforces neural networks to reflect curated biomarker priors in their latent representations through a novel knowledge-alignment loss. BioExPL consistently demonstrated significantly improved predictive performance and enhanced model interpretability with minimized computational overhead in simulation studies and intensive experiments on multiple cancer datasets. BioExPL not only integrates prior curated knowledge into the model but also accurately identifies unknown associated signals additionally. BioExPL is model-agnostic and domain-independent, enabling its integration into diverse neural network architectures. Availability and implementation The open-source is publicly available at: https://github.com/datax-lab/BioExPL.
Baek, Beomsu [Department of Computer Science, Univ↗
Revealing the evolution of order in materials microstructures using multi-modal computer vision
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically derived from laborious manual analysis of imaging and spectroscopy data, which is difficult to scale, challenging to reproduce, and lacks the ability to reveal latent associations needed for mechanistic models. Here, we demonstrate a multi-modal machine learning (ML) approach to describe order from electron microscopy analysis of the complex oxide La 1−x Sr x FeO 3 . We construct a hybrid pipeline based on fully and semi-supervised classification, allowing us to evaluate both the characteristics of each data modality and the value each modality adds to the ensemble. We observe distinct differences in the performance of uni- and multi-modal models, from which we draw general lessons in describing crystal order using computer vision.
36 MATERIALS SCIENCE↗
Modeling Flow in a Microreactor Core: From High-Fidelity CFD to Subchannel Analysis
The accurate prediction of pressure drop in tightly packed, low–Reynolds number (Re) bare rod bundles is essential for the thermal-hydraulic design of the Microreactor Applications Research Validation and EvaLuation (MARVEL) reactor and other microreactor concepts. However, existing friction factor correlations, particularly the upgraded Cheng-Todreas (UCTD) correlation, have limited validation for the small pitch-to-diameter ratios (P/Ds) and transitional flow conditions characteristic of these systems. In this work, we perform high-fidelity large-eddy simulations (LESs) of both an infinite bare rod bundle and a finite bare 37-pin scalloped rod bundle across the range 1000≤ 𝑅𝑒 ≤5500. The simulations reveal strong gap vortex–driven transitional behavior and indicate that the UCTD may underpredict the friction factor by up to 28% at 𝑃/𝐷 = 1.05. Using the LES-calculated pressure drops, we formulate a new friction factor correlation that follows the Cheng-Todreas functional form but is calibrated for low-Re and tightly packed geometries representative of a MARVEL-like reactor. The correlation is implemented in the MOOSE (Multiphysics Object-Oriented Simulation Environment) subchannel module and compared against both the LES and UCTD predictions. Across all subchannel types, the proposed model reduces the streamwise velocity differences from as high as 44% (UCTD) to below 9%, and decreases the pressure gradient differences from 13% to 25% (UCTD) to 0.7% to 7% relative to the LES results. These results suggest that the new correlation has the potential to improve the pressure drop and flow field predictions for such geometries, highlighting the importance of high-fidelity simulations in supporting microreactor thermal-hydraulic model development and motivating future pressure drop experiments for compact rod bundles to further validate these findings.
21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
Micrometer: Micromechanics transformer for predicting full field mechanical responses of heterogeneous materials
Predicting mechanical responses of heterogeneous materials across scales remains a significant challenge. Traditional computational methods often struggle with complex and multiscale nature of these materials, limiting their effectiveness in real-world applications. Here, in this paper, we introduce Micrometer, a vision transformer based deep learning model designed to predict full field mechanical responses of heterogeneous materials, bridging the gap between computer vision and solid mechanics problems. We show that Micrometer, trained on a large-scale high-resolution dataset of 2D fiber-reinforced composites, can achieve state-of-the-art performance in predicting microscale strain fields across a wide range of material properties and loading conditions. Our model demonstrates accuracy and computational efficiency in applications such as computational homogenization and multiscale modeling, reducing computational time by up to two orders of magnitude compared to conventional numerical solvers while maintaining less than 1 % errors in predicting macroscale stress fields. Furthermore, we showcase Micrometer’s adaptability through transfer learning experiments on new materials with limited data, highlighting its potential to tackle diverse scenarios in computational solid mechanics. These results represent a significant step towards AI-driven innovation in materials science, addressing the limitations of traditional numerical methods and paving the way for more efficient simulations of heterogeneous materials across various industrial applications.
Composite materials↗
Distributed quantum approximate optimization algorithm on a quantum-centric supercomputing architecture
Quantum approximate optimization algorithm (QAOA) has shown promise in solving combinatorial optimization problems by providing quantum speedup on near-term gate-based quantum computing systems. However, QAOA faces challenges for high-dimensional problems due to the large number of qubits required and the complexity of deep circuits, limiting its scalability for real-world applications. In this study, we present a distributed QAOA (DQAOA), which leverages distributed computing strategies to decompose a large computational workload into smaller tasks that require fewer qubits and shallower circuits than are necessary to solve the original problem. These sub-problems are processed using a combination of high-performance and quantum computing resources. The global solution is iteratively updated by aggregating sub-solutions, allowing convergence toward the optimal solution. We demonstrate that DQAOA can handle considerably large-scale optimization problems (e.g., 1000-bit problem), achieving a high solution quality and short time-to-solution, outperforming existing strategies. Furthermore, we realize DQAOA on a quantum-centric supercomputing architecture, paving the way for practical applications of gate-based quantum computers in real-world optimization tasks. To extend DQAOA’s applicability to materials science, we further develop an active learning algorithm integrated with our DQAOA (AL-DQAOA), which involves machine learning, DQAOA, and active data production in an iterative loop. We successfully optimize photonic structures using AL-DQAOA, indicating that solving real-world optimization problems using gate-based quantum computing is feasible. We expect the proposed DQAOA to be applicable to a wide range of optimization problems and AL-DQAOA to find broader applications in material design.
Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗
NASA's Small Spacecraft and Distributed Systems: Development and Demonstration of Technologies Enabling Swarms and New Spacecraft Platforms with AI and Edge Computing
NASA’s Small Spacecraft & Distributed Systems (SSDS) within the Research and Technology Mission Directorate (RTMD) expands U.S. capability to execute unique missions through targeted investment, rapid development, and flight demonstration of small spacecraft technologies applicable to exploration, science and the commercial space sector. SSDS strategically invests in technology development and on-orbit demonstrations executed across NASA, other government agencies, industry, and academia. The program’s University SmallSat Technology Partnerships initiative awards academic researchers with the opportunity to collaborate with NASA to mature innovative technology. Capabilities aligned with RTMD’s technology shortfalls and interests - power, processing, propulsion, sensors, communications, autonomous navigation, architectures, and advanced applications like artificial intelligence (AI), machine learning, and edge computing - are prioritized in SSDS investments. These investments enable distributed, autonomous, and cooperative small spacecraft systems that support swarm missions extending beyond low Earth orbit into cislunar and deep space. This paper highlights representative SSDS flight demonstrations that mature these capabilities to enable a future operational infrastructure needed to support sustained exploration of the Moon and beyond. SSDS’s investment strategy emphasizes rapid development and on-orbit demonstration to validate spacecraft technologies required for swarms and distributed mission architectures. The Starling swarm technology demonstration mission exemplifies this approach by advancing distributed spacecraft autonomy, cooperative operations, and space situational awareness. Extended flight testing and ongoing studies of next generation swarm configurations and on-orbit space traffic monitoring and management continue to inform future swarm designs. DiskSat’s four-spacecraft demonstration mission represents SSDS’s strategic vision to expand the design space for future small spacecraft through its commitment to advance novel platform concepts that can impact how science is performed on orbit. Continuing to invest in future platforms, the notional PY12 concept is a 12-spacecraft swarm hosting neuromorphic processors and is envisioned as an on-orbit testbed for AI, edge computing, and positioning, navigation and timing technologies. SSDS also invests in single-spacecraft technology demonstrations that underpin the success of future swarm missions and accelerate the availability of validated technologies across the small spacecraft ecosystem. Examples of such demonstrations include Pathfinder Technology Demonstrator-3 (PTD-3), which performed high-rate optical communications; PTD-R, which demonstrated a camera capable of simultaneous ultraviolet and short-wave infrared optical sensing; and CAPSTONE, the Cislunar Autonomous Positioning System Technology and Operations Navigation Experiment, which validated autonomous navigation in cislunar space. Collectively, SSDS-funded demonstrations advance capabilities across swarms and illustrate a coordinated investment strategy to mature high-impact technologies required for autonomous, distributed, and cooperative small spacecraft systems for low Earth orbit, cislunar, and deep space applications. Technology demonstrations strengthen SSDS partnerships with industry, academia, and other government agencies, and promote small spacecraft community adoption of capabilities required to close technical gaps for swarm missions.
Jan Stupl↗
NASA's Small Spacecraft and Distributed Systems: Development and Demonstration of Technologies Enabling Swarms and New Spacecraft Platforms with AI and Edge Computing
NASA’s Small Spacecraft & Distributed Systems (SSDS) within the Research and Technology Mission Directorate (RTMD) expands U.S. capability to execute unique missions through targeted investment, rapid development, and flight demonstration of small spacecraft technologies applicable to exploration, science and the commercial space sector. SSDS strategically invests in technology development and on-orbit demonstrations executed across NASA, other government agencies, industry, and academia. The program’s University SmallSat Technology Partnerships initiative awards academic researchers with the opportunity to collaborate with NASA to mature innovative technology. Capabilities aligned with RTMD’s technology shortfalls and interests - power, processing, propulsion, sensors, communications, autonomous navigation, architectures, and advanced applications like artificial intelligence (AI), machine learning, and edge computing - are prioritized in SSDS investments. These investments enable distributed, autonomous, and cooperative small spacecraft systems that support swarm missions extending beyond low Earth orbit into cislunar and deep space. This paper highlights representative SSDS flight demonstrations that mature these capabilities to enable a future operational infrastructure needed to support sustained exploration of the Moon and beyond. SSDS’s investment strategy emphasizes rapid development and on-orbit demonstration to validate spacecraft technologies required for swarms and distributed mission architectures. The Starling swarm technology demonstration mission exemplifies this approach by advancing distributed spacecraft autonomy, cooperative operations, and space situational awareness. Extended flight testing and ongoing studies of next generation swarm configurations and on-orbit space traffic monitoring and management continue to inform future swarm designs. DiskSat’s four-spacecraft demonstration mission represents SSDS’s strategic vision to expand the design space for future small spacecraft through its commitment to advance novel platform concepts that can impact how science is performed on orbit. Continuing to invest in future platforms, the notional PY12 concept is a 12-spacecraft swarm hosting neuromorphic processors and is envisioned as an on-orbit testbed for AI, edge computing, and positioning, navigation and timing technologies. SSDS also invests in single-spacecraft technology demonstrations that underpin the success of future swarm missions and accelerate the availability of validated technologies across the small spacecraft ecosystem. Examples of such demonstrations include Pathfinder Technology Demonstrator-3 (PTD-3), which performed high-rate optical communications; PTD-R, which demonstrated a camera capable of simultaneous ultraviolet and short-wave infrared optical sensing; and CAPSTONE, the Cislunar Autonomous Positioning System Technology and Operations Navigation Experiment, which validated autonomous navigation in cislunar space. Collectively, SSDS-funded demonstrations advance capabilities across swarms and illustrate a coordinated investment strategy to mature high-impact technologies required for autonomous, distributed, and cooperative small spacecraft systems for low Earth orbit, cislunar, and deep space applications. Technology demonstrations strengthen SSDS partnerships with industry, academia, and other government agencies, and promote small spacecraft community adoption of capabilities required to close technical gaps for swarm missions.
Jan Stupl↗
RADAI: A Large-Scale Realistic Dataset for Radiation Detection Algorithm Development
Open, realistic datasets are essential for developing and benchmarking radiation detection algorithms, yet they remain scarce. The Radiological Anomaly Detection and Identification (RADAI) project was develop to create datasets that meet the training and testing needs for sophisticated radiation detection algorithms. The RADAI dataset is a large-scale synthetic resource that integrates high-fidelity Monte Carlo simulations with realistic urban scenarios to capture both background variability and source signatures. RADAI models construction-material NORM, people and vehicles, urban clutter, and dynamic environmental effects such as cosmic-ray and rain-induced transients, and they provide list-mode detector data with motion and response modeling suitable for algorithm training and evaluation. The RADAI project resulted in three publicly-released complementary datasets together with an online scoring portal for standardized performance assessment and an open software toolkit that supports data access, augmentation, model development, and evaluation. These resources enable reproducible comparisons across methods and promote rigorous studies at the scale required by contemporary machine learning. By grounding algorithm development in realistic, well-documented conditions, RADAI supports progress toward more robust detection, identification, and localization in complex urban environments.
Ghawaly, James M. [Division of Computer Science an↗
Optimal experimental design using eigenvalue-based criteria with Pyomo.DoE
New developments in automated optimal experimental design within the PSE+ software ecosystem. Advancements in user experience (to reduce the time taken to perform optimal experiment design) and computational capabilities (allowing more diverse experimental design) are shown with an example relevant to critical minerals and materials. Also, a small tutorial on science-based optimal experimental design and novel contributions therein are presented.
97 MATHEMATICS AND COMPUTING↗
Mesh-based multiphysics coupling acceleration for fusion neutronics through clustering for fusion blanket applications
Accurate modeling of particle transport within fusion blankets is essential for predicting performance metrics such as heat deposition and the tritium breeding ratio (TBR). However, high-fidelity coupling of thermal fluids from computational fluid dynamics (CFD) to neutronics simulations often incurs significant computational costs due to the complexity of surface intersection calculations in Monte Carlo codes. This paper presents an accelerated multiphysics coupling method for neutronics that utilizes hierarchical agglomerative clustering to map complex material property distributions to a neutronics model. Implemented within the fusion reactor design and assessment (FREDA) framework, the method leverages existing Python packages to automate the creation of clustered geometries for OpenMC. The approach is demonstrated on a sector model of an ARC-class tokamak with an immersion molten salt blanket, and an simple geometry with varying isotopic concentrations. Results show that the clustering method significantly reduces computational burden without compromising fidelity, providing a foundation for agile iteration of neutronics simulations involving multiple coupled material properties.
Bae, Jin Whan [ORNL] (ORCID:0000000326548907)↗
UL 1741SC Conformance Development, Evaluation, and Proposal [Slides]
V2G AC is a type of grid interconnection by mobile battery that transforms an EV into a DER with the potential to stabilize the grid and lower costs for electricity. UL 1741SC is a critical new standard to enable grid interconnection of V2G AC-capable vehicles, by defining requirements for V2G AC-intended EVSEs as a gatekeeper between the grid and the EV to support grid safety, such as through redundant voltage trip (namely oversight). EVSE manufacturers need a clear set of conformance test cases and criteria by which to evaluate their equipment and confirm the compliance with UL 1741SC, so that the EVSEs performs as intended for the grid safety. Hence, NLR identified necessary conformance tests and performed the tests identified to understand the maturity.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Enhancing Coherence Limits in Superconducting Quantum Systems for Computing and Sensing
This talk will highlight recent efforts at the SQMS Center to develop qudit-based quantum computing architectures using superconducting three-dimensional (3D) cavities, as well as the use of these ultra-coherent cavities for quantum sensing. I will present systematic studies of materials and devices aimed at identifying and mitigating the dominant sources of decoherence—including two-level systems (TLS), quasiparticles, and other noise mechanisms—in both transmons and 3D cavities. These investigations include microwave loss characterization of niobium, tantalum, aluminum, their native oxides, and substrate materials such as silicon and sapphire. By combining measurements on qubits and cavities, we disentangle subsystem-specific loss mechanisms and establish a hierarchy of mitigation strategies, leading to transmon coherence times exceeding one millisecond. I will also discuss studies of quasiparticle dynamics, including quasiparticle bursts observed in qubits operated both above ground and at the Gran Sasso underground laboratory, and the observation that applied magnetic fields can suppress temporal T₁ fluctuations. Building on these advances, we demonstrate a record-coherence two-cell cavity-qudit system with coherence times exceeding 20 milliseconds. Leveraging tunable sideband interactions together with error-resilient protocols, including measurement-based error correction and post-selection, we achieve high-fidelity quantum state control, including the preparation of Fock states up to N=20 with fidelities above 95% and the generation of high-fidelity two-mode entangled states. Finally, I will discuss how these ultra-coherent quantum systems are enabling emerging quantum sensing applications, including searches for dark matter and gravitational waves.
Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗
Solvent-Mediated Control of Nanocellulose Dispersion: An Integrated Computational and Experimental Investigation
Fibrillated cellulose derived from forestry feedstocks represents a renewable and high-strength materials platform for circular bioeconomies. However, its practical implementation is hindered by the irreversible aggregation of nanocellulose architectures, including cellulose nanofibers (CNFs). Solvent-based dispersion offers a simple and practical route to prevent CNF aggregation. Here, in this work, we integrate classical and enhanced sampling molecular dynamics (MD) simulations with experimental suspension rheology and atomic force microscopy (AFM) to elucidate how solvent environments tune CNF–CNF interactions and dispersion stability. CNF–CNF contact free energies computed from MD simulations reveal reduced aggregation in acetone/water, γ-valerolactone (GVL)/water, and tetrahydrofuran (THF)/water and pure acetone compared with pure water, reflecting stronger CNF-solvent relative to inter-CNF interactions. Correspondingly, CNF-solvent suspensions in these solvent systems exhibit stronger inter-fibril network structures and enhanced recovery compared to water, indicating improved CNF-solvent affinity. Liquid cell AFM imaging in acetone–water mixtures and in pure acetone further confirm the presence of well-dispersed CNFs. By combining multiscale computation with targeted experiments, this study establishes a rational framework for solvent design to achieve stable nanocellulose dispersions for high-strength biobased materials and efficient bioenergy conversion.
cellulose↗
Powered By SAM [Slides]
The System Advisor Model(TM) (SAM) is a free, open-source desktop application for techno-economic analysis of energy technologies. By combining detailed performance modeling with financial analysis, SAM allows users to assess technology trade-offs, explore future scenarios, and make informed decisions about energy investments. Users also have access to model details and the ability to embed SAM's core models in their own applications. This webinar, hosted by National Laboratory of the Rockies researchers Janine Keith and Matt Prilliman, highlights how this widely used modeling tool supports data-driven decision-making for energy systems.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Spray Combustion Stability
The central purpose of this project is the improvement of liquid-fueled rocket motor design technology in order to assist the establishment of economical commercial access to space through the development of engines with enhanced performance and reliability. Specific research effort is focused on spray physics and associated combustion instability phenomena. Results concerning high pressure droplet gasification model, droplet turbulent dispersion model, and spray atomization model will contribute to the development of new computational tools for design of stable liquid propellant rocket engines.
Pak-Yan Liang↗