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At least 1,423 records · Page 79

Efficient Interdependent Systems Recovery Modeling with DeepONets

Modeling the recovery of interdependent critical infrastructure is a key component of quantifying and optimizing societal resilience to disruptive events. However, simulating the recovery of large-scale interdependent systems under random disruptive events is computationally expensive. Therefore, we propose the application of Deep Operator Networks (DeepONets) in this paper to accelerate the recovery modeling of interdependent systems. DeepONets are ML architectures which identify mathematical operators from data. The form of governing equations DeepONets identify and the governing equation of interdependent systems recovery model are similar. Therefore, we hypothesize that DeepONets can efficiently model the interdependent systems recovery with little training data. We applied DeepONets to a simple case of four interdependent systems with sixteen states. DeepONets, overall, performed satisfactorily in predicting the recovery of these interdependent systems for out of training sample data when compared to reference results.

97 MATHEMATICS AND COMPUTING↗

Resilient Monitoring Systems: Architecture, Design, and Application to Boiler/Turbine Plant

Resilient monitoring systems, considered in this paper, are sensor networks that degrade gracefully under malicious attacks on their sensors, causing them to project misleading information. The goal of this work is to design, analyze, and evaluate the performance of a resilient monitoring system intended to monitor plant conditions (normal or anomalous). The architecture developed consists of four layers: data quality assessment, process variable assessment, plant condition assessment, and sensor network adaptation. Each of these layers is analyzed by either analytical or numerical tools. The performance of the overall system is evaluated using a simplified boiler/turbine plant. The measure of resiliency is quantified using Kullback-Leibler divergence, and is shown to be sufficiently high in all scenarios considered.

97 MATHEMATICS AND COMPUTING↗

Cryo-EM analysis of S. aureus TarL, a polymerase in wall teichoic acid biogenesis central to virulence and antibiotic resistance

Wall teichoic acid (WTA), a covalent adduct of Gram-positive bacterial cell wall peptidoglycan, contributes directly to virulence and antibiotic resistance in pathogenic species. Polymerization of the Staphylococcus aureus WTA ribitol-phosphate chain is catalyzed by TarL, a member of the largely uncharacterized TagF-like family of membrane-associated enzymes. We report the cryo–electron microscopy structure of TarL, showing a tetramer that forms an extensive membrane-binding platform of monotopic helices. TarL is composed of an amino-terminal immunoglobulin-like domain and a carboxyl-terminal glycosyltransferase-B domain for ribitol-phosphate polymerization. The active site of the latter is complexed to donor substrate cytidine diphosphate–ribitol, providing mechanistic insights into the catalyzed phosphotransfer reaction. Furthermore, the active site is surrounded by electropositive residues that serve to retain the lipid-linked acceptor for polymerization. Our data advance general insight into the architecture and membrane association of the still poorly characterized monotopic membrane protein class and present molecular details of ribitol-phosphate polymerization that may aid in the design of new antimicrobials.

59 BASIC BIOLOGICAL SCIENCES↗

Optimizing deep learning hyper-parameters through an evolutionary algorithm. In: MLHPC '15 Proceedings of the Workshop on Machine Learning in High-Performance Computing Environments, Article No. 4

There has been a recent surge of success in utilizing Deep Learning (DL) in imaging and speech applications for its relatively automatic feature generation and, in particular for convolutional neural networks (CNNs), high accuracy classification abilities. While these models learn their parameters through data-driven methods, model selection (as architecture construction) through hyper-parameter choices remains a tedious and highly intuition driven task. To address this, Multi-node Evolutionary Neural Networks for Deep Learning (MENNDL) is proposed as a method for automating network selection on computational clusters through hyper-parameter optimization performed via genetic algorithms.

Young, Steven R.↗

Progressive transfer learning for low-frequency data prediction in full waveform inversion

To effectively overcome the cycle-skipping issue in full waveform inversion (FWI), we developed a deep neural network (DNN) approach to predict the absent low-frequency components by exploiting the hidden physical relation connecting the low- and the high-frequency data. To efficiently solve this challenging nonlinear regression problem, two novel strategies were proposed to design the DNN architecture and to optimize the learning process: (1) dual data feed structure; (2) progressive transfer learning. With the dual data feed structure, not only the high-frequency data, but also the corresponding beat tone data are fed into the DNN to relieve the burden of feature extraction. The second strategy, progressive transfer learning, enables us to train the DNN using a single evolving training dataset. Within the framework of the progressive transfer learning, the training dataset continuously evolves in an iterative manner by gradually retrieving the subsurface information through the physics-based inversion module, progressively enhancing the prediction accuracy of the DNN and propelling the inversion process out of the local minima. Here, the synthetic numerical experiments suggest that, without any a priori geological information, the low-frequency data predicted by the progressive transfer learning are sufficiently accurate for an FWI engine to produce reliable subsurface velocity models free of cycle-skipping artifacts.

02 PETROLEUM↗

Organogenetic transcriptomes of the Drosophila embryo at single cell resolution

To gain insight into the transcription programs activated during the formation of Drosophila larval structures, we carried out single cell RNA sequencing during two periods of Drosophila embryogenesis: stages 10-12, when most organs are first specified and initiate morphological and physiological specialization; and stages 13-16, when organs achieve their final mature architectures and begin to function. Our data confirm previous findings with regards to functional specialization of some organs – the salivary gland and trachea – and clarify the embryonic functions of another – the plasmatocytes. We also identify two early developmental trajectories in germ cells and uncover a potential role for proteolysis during germline stem cell specialization. We identify the likely cell type of origin for key components of the Drosophila matrisome and several commonly used Drosophila embryonic cell culture lines. Finally, we compare our findings with other recent related studies and with other modalities for identifying tissue-specific gene expression patterns. These data provide a useful community resource for identifying many new players in tissue-specific morphogenesis and functional specialization of developing organs.

59 BASIC BIOLOGICAL SCIENCES↗

Semantic Regression for Disentangling Beam Losses in the Fermilab Main Injector and Recycler

Fermilab’s Main Injector enclosure houses two accelerators: the Main Injector (MI) and the Recycler (RR). In periods of joint operation, when both machines contain high intensity beam, radiative beam losses from MI and RR overlap on the enclosure’s beam loss monitoring (BLM) system, making it difficult to attribute those losses to a single machine. Incorrect diagnoses result in unnecessary downtime that incurs both financial and experimental cost. In this work, we introduce a novel neural approach for automatically disentangling each machine’s contributions to those measured losses. Using a continuous adaptation of the popular UNet architecture in conjunction with a novel data augmentation scheme, our model accurately infers the machine of origin on a per-BLM basis in periods of joint and independent operation. Crucially, by extracting beam loss information at varying receptive fields, the method is capable of learning both local and global machine signatures and producing high quality inferences using only raw BLM loss measurements.

43 PARTICLE ACCELERATORS↗

DeepHyper: A Python Package for Massively Parallel Hyperparameter Optimization in Machine Learning

Machine learning models are increasingly applied across scientific disciplines, yet their effectiveness often hinges on heuristic decisions—such as data transformations, training strategies, and model architectures—that are not learned by the models themselves. Automating the selection of these heuristics and analyzing their sensitivity is crucial for building robust and efficient learning workflows. DeepHyper addresses this challenge by democratizing hyperparameter optimization, providing accessible tools to streamline and enhance machine learning workflows from a laptop to the largest supercomputer in the world. Building on top of hyperparameter optimization, it unlocks new capabilities around ensembles of models for improved accuracy and uncertainty quantification. All of these organized around efficient parallel computing.

ensemble↗

Advanced Composite Wind Turbine Blade Design Based on Durability and Damage Tolerance

The objective of the program was to demonstrate and verify Certification-by-Analysis (CBA) capability for wind turbine blades made from advanced lightweight composite materials. The approach integrated durability and damage tolerance analysis with robust design and virtual testing capabilities to deliver superior, durable, low weight, low cost, long life, and reliable wind blade design. The GENOA durability and life prediction software suite was be used as the primary simulation tool. First, a micromechanics-based computational approach was used to assess the durability of composite laminates with ply drop features commonly used in wind turbine applications. Ply drops occur in composite joints and closures of wind turbine blades to reduce skin thicknesses along the blade span. They increase localized stress concentration, which may cause premature delamination failure in composite and reduced fatigue service life. Durability and damage tolerance (D&DT) were evaluated utilizing a multi-scale micro-macro progressive failure analysis (PFA) technique. PFA is finite element based and is capable of detecting all stages of material damage including initiation and propagation of delamination. It assesses multiple failure criteria and includes the effects of manufacturing anomalies (i.e., void, fiber waviness). Two different approaches have been used within PFA. The first approach is Virtual Crack Closure Technique (VCCT) PFA while the second one is strength-based. Constituent stiffness and strength properties for glass and carbon based material systems were reverse engineered for use in D&DT evaluation of coupons with ply drops under static loading. Lamina and laminate properties calculated using manufacturing and composite architecture details matched closely published test data. Similarly, resin properties were determined for fatigue life calculation. The simulation not only reproduced static strength and fatigue life as observed in the test, it also showed composite damage and fracture modes that resemble those reported in the tests. The results show that computational simulation can be relied on to enhance the design of tapered composite structures such as the ones used in turbine wind blades. A computational simulation for durability, damage tolerance (D&DT) and reliability of composite wind turbine blade structures in presence of uncertainties in material properties was performed. A composite turbine blade was first assessed with finite element based multi-scale progressive failure analysis to determine failure modes and locations as well as the fracture load. D&DT analyses were then validated with static test performed at Sandia National Laboratories. The work was followed by detailed weight analysis to identify contribution of various materials to the overall weight of the blade. The methodology ensured that certain types of failure modes, such as delamination progression, are contained to reduce risk to the structure. Probabilistic analysis indicated that composite shear strength has a great influence on the blade ultimate load under static loading. Weight was reduced by 12% with robust design without loss in reliability or D&DT. Structural benefits obtained with the use of enhanced matrix properties through nanoparticles infusion were also assessed. Thin unidirectional fiberglass layers enriched with silica nanoparticles were applied to the outer surfaces of a wind blade to improve its overall structural performance and durability. The wind blade was a 9-meter prototype structure manufactured and tested subject to three saddle static loading at Sandia National Laboratory (SNL). The blade manufacturing did not include the use of any nano-material. With silica nanoparticles in glass composite applied to the exterior surfaces of the blade, the durability and damage tolerance (D&DT) results from multi-scale PFA showed an increase in ultimate load of the blade by 9.2% as compared to baseline structural performance (without nano). The use of nanoparticles lead to a delay in the onset of delamination. Load-displacement relationships obtained from testing of the blade with baseline neat material were compared to the ones from analytical simulation using neat resin and using silica nanoparticles in the resin. Multi-scale PFA results for the neat material construction matched closely those from test for both load displacement and location and type of damage and failure. AlphaSTAR demonstrated that wind blade structures made from advanced composite materials can be certified with multi-scale progressive failure analysis by following building block verification approach.

17 WIND ENERGY↗

GEOS Code Development Road Map

GEOS is a massively parallel computational framework designed to enable HPC-based simulations of subsurface reservoir stimulation activities with the goal of optimizing current operations and evaluating innovative stimulation methods. GEOS will enable coupling of different solvers associated with the various physical processes occurring during reservoir stimulation in unique and sophisticated ways, adapted to various geologic settings, materials and stimulation methods. The overall architecture of the framework includes consistent data structures and will allow incorporation of additional physical and materials models as demanded by future applications. Along with predicting the initiation, propagation and reactivation of fractures, GEOS will also generate a seismic source term that can be linked with seismic wave propagation codes to generate synthetic microseismicity at surface and downhole arrays. Similarly, the output from GEOS can be linked with existing fluid/thermal transport codes. GEOS can also be linked with existing, non-intrusive uncertainty quantification schemes to constrain uncertainty in its predictions and sensitivity to the various parameters describing the reservoir and stimulation operations. We anticipate that an implicit-explicit 3D version of GEOS, including a preliminary seismic source model, will be available for parametric testing and validation against experimental and field data by Oct. 1, 2013.

02 PETROLEUM↗

Limited-view Cone Beam CT reconstruction using 3D Patch-based Supervised and Adversarial Learning [Slides]

We present a novel machine learning CNN architecture that can learn from limited data combined appropriately with physics and statistical priors (e.g., forward models and noise models). To address the limited availability of training data we adopt a 3D patch-based approach for our models. Patch-based learning is central to several image reconstruction methods and demands fewer training data than DL approaches, as a single data volume can be broken into several millions of overlapping 3D sub-volumes or patches. This creates a very large number of training sub-volumes from a limited number of overall image volumes. A 3D Generative Adversarial Networks (GAN) is then trained to remove artifacts at the sub-volume level. The combination of a sub-volume-based approach with DL allows us to exploit the richness of the latter in extracting and representing image features, while avoiding risks associated with overfitting due to limited training data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Open Radiation Monitoring: Histogram Builder Module Design

The Open Radiation Monitoring Project seeks to develop and demonstrate a modular radiation detection architecture designed specifically for use in arms control treaty verification (ACTV) applications that will facilitate rapid development of trusted systems to meet the needs of potential future treaties. A modular architecture can be used to reduce more complex systems to a series of single purpose building blocks, thereby facilitating equipment inspection and in turn building trust in the equipment by all treaty parties. Furthermore, a modular architecture can be used to control data flow within the measurement system, reducing the risk of "hidden switches" and constraining the amount of sensitive information that could potentially be inadvertently leaked. This report details the first revision of a prototype circuit that will convert analog pulses directly into a histogrammed data set for further processing. The circuit was designed with both spectroscopy and multiplicity analysis in mind but can, in principle, be used to reduce any raw data stream into a histogram. The number of output channels is limited, and the histogram bin ranges are user configurable to allow for non-uniform and discontinuous bins, which makes it possible to restrict the information being passed down stream if desired. Pulse processing relies entirely on analog circuitry and non- programmable logic, which enables operation without the need for a central processor or other programmable control unit. The circuit remains untested under the Open Radiation Monitoring project due to the closure of the sponsoring program. However, further development and testing is scheduled to take place in support of a purpose-built trusted verification system development effort known as COGNIZANT, which demonstrates the potential benefit of developing a suite of modular trusted system components.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Distributed Training for High Resolution Images: A Domain and Spatial Decomposition Approach

In this work we developed two Pytorch libraries using the PyTorch RPC interface for distributed deep learning approaches on high resolution images. The spatial decomposition library allows for distributedtraining on very large images, which otherwise won’t be possible on a single GPU. The domain parallelism library allows for distributed training across multiple domain unlabeled data, by leveraging the domain separation architecture. Both of those libraries were tested on the Summit supercomputer at a moderate scale, and we are releasing the code for both of them.

97 MATHEMATICS AND COMPUTING↗

Validating Connected, Automated, and Electric Vehicle Models and Simulation - Research Performance Progress Report

The objective of this project is to test connected and automated vehicles with both electrified and internal combustion engine powertrains to support updates and validation of modeling and simulation tools. This includes the development of the components and network architecture to execute and collect empirical data for multiple scenarios and traffic interactions. Specific program objectives include: • Translate Lab algorithms into vehicle and infrastructure controls • Conduct physical testing at realistic scale • Evaluate system performance • Improve models using empirical data • Improve control algorithms from lessons learned • Identify system and algorithm assumptions which need refinement It is important to note that the objective of this project was not to demonstrate the efficacy of the selected algorithms to improve energy efficiency but rather to validate and improve modeling and simulation tools using empirical data. While it is a desirable outcome to concurrently demonstrate improved energy efficiency through use of these algorithms, and in most cases that was the outcome, the success of this project was not predicated on the performance of the algorithm towards improving energy efficiency across all scenarios and test matrices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Even Higher-Level Synthesis: An Exploration of AI Hardware Accelerators using HLS4ML

With the rise of artificial intelligence, the popularization of deep learning, and a constantly evolving industry, the demand for flexible and efficient tools has never been greater. As algorithms grow more complex, their runtime and energy consumption increase exponentially. Customized hardware accelerators, long used for specific mathematical operations, remain essential for managing modern applications' computational and power demands. Hardware accelerators can speed up complex computations by orders of magnitude, but their manual design and verification processes are often challenging and time-consuming. High-Level Synthesis (HLS) provides a solution by transforming high-level algorithm descriptions, typically written in C++ or SystemC, into synthesizable RTL suitable for hardware implementation. This approach reduces development time for RTL engineers while offering flexibility beyond what traditional handwritten RTL can provide. We extended this capability to the machine-learning domain with the open-source framework hls4ml, which allows neural networks trained in Python frameworks like Tensorflow or PyTorch to be synthesized into efficient hardware representations for the traditional FPGA and ASIC flows. This breakthrough addresses the growing need for reduced design turnaround and easy verification of ML hardware accelerators with low latency and power efficiency constraints. During this tutorial, we will demonstrate how Python complements HLS by simplifying the ML design process, bridging the gap between software and hardware development. Attendees will explore how we translate neural networks modeled in Python into fixed-point C++ models suitable for HLS workflows. We will dive into strategies like Value-Range Analysis and Quantization-Aware Training, which optimize these designs for deployment and evaluate their accuracy, power consumption, and energy efficiency. To exemplify these concepts, experts from Fermilab will share their experiences applying this technology to high-energy physics experiments, where real-time, low-latency processing is critical. Over the years, Fermilab engineers have demonstrated how deep neural networks, optimized for hardware using hls4ml, can meet the stringent requirements of trigger systems at the CERN Large Hadron Collider. These systems rely on rapid decision-making to process immense data volumes while retaining only the most relevant events for further analysis. The application of hls4ml has also been extended to innovative technologies like smart pixel arrays. These smart pixels integrate ML inference capabilities directly into sensor devices, enabling localized data processing at the pixel level. This approach drastically reduces the need to transmit raw data to external processing units, significantly decreasing power consumption and latency. By embedding neural networks within the pixel architecture, the smart pixels can identify and prioritize relevant data in real time, providing a highly efficient solution for edge computing in scenarios such as particle detectors and imaging systems. Fermilab's work highlights the potential of hardware-accelerated ML in scenarios where both speed and power efficiency are mission-critical. Through this tutorial, attendees will gain valuable insights into the challenges and solutions of deploying ML in hardware. Understanding how HLS and hls4ml streamline the development of neural network-based hardware accelerators is fundamental for the industry's future. Participants will learn how these technologies are shaping the future of AI and scientific computing.

Di Guglielmo, Giuseppe [Fermilab]↗

Final Report for ARPA-E LOCOMOTIVES Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) Project

The Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) is a unique, fully integrated, open-source software tool used to evaluate strategies for cost-effectively deploying advanced locomotive technologies and associated infrastructure. ALTRIOS simulates freight-demand-driven train scheduling, mainline meet-pass planning, locomotive dynamics, train dynamics, energy conversion efficiencies, and energy storage dynamics of line-haul train operations. Because new locomotives represent a significant long-term capital investment and new technologies must be thoroughly demonstrated before deployment, this tool provides guidance on the risk/reward trade-offs and operation integration of different technology rollout strategies. An open, integrated simulation tool is valuable for identifying future research needs and making decisions on technology development, routes, and train selection. This final report details the ALTRIOS software architecture, major modules and components, and data validation process. It demonstrates the software's utility through a 30-year rollout case study targeting high penetration of advanced powertrain technologies by 2050 for two BNSF Railway routes: loaded taconite ore trains from Hibbing, Minnesota, to Superior, Wisconsin, and mixed-freight trains from Superior to Minneapolis, Minnesota.

33 ADVANCED PROPULSION SYSTEMS↗

Preliminary Plan to Inform Testing of a Heat Exchanger Test Article

This report presents a preliminary plan to guide the qualification testing of advanced heat exchanger (HX) components for nuclear-to-industrial heat transfer applications. The objective is to establish a defensible, physics-based methodology that integrates computational modeling, targeted experimentation, and in-service inspection considerations to demonstrate component performance and reliability under representative reactor conditions. The analysis identifies Sodium-cooled Fast Reactor (SFR) and High-Temperature Gas-cooled Reactor (HTGR) systems as reference configurations in terms of temperature, pressure, and chemical environment. Within these operating envelopes, dominant degradation mechanisms— including creep–fatigue interaction, flow-induced vibration, corrosion, and diffusion-bond deterioration—were evaluated to define test requirements. A comprehensive computationalexperimental framework is proposed to support life prediction and qualification activities. The framework couples high-fidelity structural-mechanics, thermal-hydraulic, and fluid-structure interaction models with accelerated degradation testing to produce a traceable linkage between microstructural evolution, mechanical performance, and remaining useful life (RUL). The approach adheres to established Verification, Validation, and Uncertainty Quantification (VVUQ) standards (ASME V&V 10/20; NUREG-2152) and incorporates a digital-twin architecture for continuous model refinement through data assimilation. The plan further outlines testing methodologies, including pre-test analyses, test-loop design parameters, and sensor placement strategies that maximize information yield while maintaining mechanistic fidelity. Complementary sections describe in-service inspection (ISI), on-line monitoring (OLM), and structural-health-monitoring (SHM) techniques applicable to compact HX geometries typical of advanced reactors. Collectively, these activities establish the technical foundation for demonstrating 40-60-year equivalent service life of advanced heat exchangers in support of the U.S. Department of Energy’s Advanced Reactor and Integrated Energy Systems programs. The forthcoming phase will execute the defined pre-test analyses, initiate hardware fabrication, and implement the integrated testing campaign to validate the proposed qualification methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Event-Driven 3D Sensing Architecture

Some events happen too quickly to capture twice. Whether tracking satellites, monitoring aircraft, observing autonomous systems, or recording high speed industrial processes, imaging systems often have only one opportunity to collect the right information. If a camera is focused on the wrong distance, uses the wrong exposure, or cannot keep pace with rapid motion, important details may be lost forever. Los Alamos National Laboratory has developed an event-driven imaging architecture that preserves more information during data collection than a conventional camera. Instead of committing to a single image, the system captures data that can later be used to digitally adjust focus and exposure while reconstructing the scene in three dimensions. The result is a more flexible approach for imaging dynamic environments where conventional cameras can struggle.

42 ENGINEERING↗