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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 631 records · Page 35

Upsampling Monte Carlo Reactor Simulation Tallies in Depleted Sodium-Cooled Fast Reactor Assemblies Using a Convolutional Neural Network

The computational demand of neutron Monte Carlo transport simulations can increase rapidly with the spatial and energy resolution of tallied physical quantities. Convolutional neural networks have been used to increase the resolution of Monte Carlo simulations of light water reactor assemblies while preserving accuracy with negligible additional computational cost. Here, we show that a convolutional neural network can also be used to upsample tally results from Monte Carlo simulations of sodium-cooled fast reactor assemblies, thereby extending the applicability beyond thermal systems. The convolutional neural network model is trained using neutron flux tallies from 300 procedurally generated nuclear reactor assemblies simulated using OpenMC. Validation and test datasets included 16 simulations of procedurally generated assemblies, and a realistic simulation of a European sodium-cooled fast reactor assembly was included in the test dataset. We show the residuals between the high-resolution flux tallies predicted by the neural network and high-resolution Monte Carlo tallies on relative and absolute bases. The network can upsample tallies from simulations of fast reactor assemblies with diverse and heterogeneous materials and geometries by a factor of two in each spatial and energy dimension. The network’s predictions are within the statistical uncertainty of the Monte Carlo tallies in almost all cases. This includes test assemblies for which burnup values and geometric parameters were well outside the ranges of those in assemblies used to train the network.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Mechanisms of metabolic adaptation in the duckweed Lemna gibba: an integrated metabolic, transcriptomic and flux analysis

Abstract Background Duckweeds are small, rapidly growing aquatic flowering plants. Due to their ability for biomass production at high rates they represent promising candidates for biofuel feedstocks. Duckweeds are also excellent model organisms because they can be maintained in well-defined liquid media, usually reproduce asexually, and because genomic resources are becoming increasingly available. To demonstrate the utility of duckweed for integrated metabolic studies, we examined the metabolic adaptation of growing Lemna gibba cultures to different nutritional conditions. Results To establish a framework for quantitative metabolic research in duckweeds we derived a central carbon metabolism network model of Lemna gibba based on its draft genome. Lemna gibba fronds were grown with nitrate or glutamine as nitrogen source. The two conditions were compared by quantification of growth kinetics, metabolite levels, transcript abundance, as well as by 13 C-metabolic flux analysis. While growing with glutamine, the fronds grew 1.4 times faster and accumulated more protein and less cell wall components compared to plants grown on nitrate. Characterization of photomixotrophic growth by 13 C-metabolic flux analysis showed that, under both metabolic growth conditions, the Calvin-Benson-Bassham cycle and the oxidative pentose-phosphate pathway are highly active, creating a futile cycle with net ATP consumption. Depending on the nitrogen source, substantial reorganization of fluxes around the tricarboxylic acid cycle took place, leading to differential formation of the biosynthetic precursors of the Asp and Gln families of proteinogenic amino acids. Despite the substantial reorganization of fluxes around the tricarboxylic acid cycle, flux changes could largely not be associated with changes in transcripts. Conclusions Through integrated analysis of growth rate, biomass composition, metabolite levels, and metabolic flux, we show that Lemna gibba is an excellent system for quantitative metabolic studies in plants. Our study showed that Lemna gibba adjusts to different nitrogen sources by reorganizing central metabolism. The observed disconnect between gene expression regulation and metabolism underscores the importance of metabolic flux analysis as a tool in such studies.

59 BASIC BIOLOGICAL SCIENCES↗

Improving Solar and Solar+Storage Screening Techniques to Reduce Utility Interconnection Time and Costs (Final Technical Report)

Residential PV installations have increased rapidly over the last decade, and the increased application volume has caused permitting delays and lower overall adoption rates. In this project, we developed and evaluated whether data-driven secondary modeling and screening techniques can help utilities assess customer applications more accurately than traditional screening shortcuts. Secondary topologies are predicted using decision trees and commonly available information, such as service transformer, customer, and street locations. Conductors were predicted using a logistic regression method based on real world object (RWO) types, service transformer ratings, conductor length, and distance to transformer. After developing the combined primary and secondary distribution network model, hosting capacity results were used to train a random forest model to predict the pass/fail likelihood of a customer application. Powerflow based models with predicted secondaries and data-driven methods both increased the screening success rate, relative to common utility heuristics, by as much as 55 percentage points. Data-driven screening techniques were described by one utility as a "right-sized" approach for residential customers given the low-risk of small errors and the high-cost of accurate modeling.

14 SOLAR ENERGY↗

Modeling Increased Complexity and the Reliance on Automation: FLightdeck Automation Problems (FLAP) Model

This paper highlights the development of a model that is focused on the safety issue of increasing complexity and reliance on automation systems in transport category aircraft. Recent statistics show an increase in mishaps related to manual handling and automation errors due to pilot complacency and over-reliance on automation, loss of situational awareness, automation system failures and/or pilot deficiencies. Consequently, the aircraft can enter a state outside the flight envelope and/or air traffic safety margins which potentially can lead to loss-of-control (LOC), controlled-flight-into-terrain (CFIT), or runway excursion/confusion accidents, etc. The goal of this modeling effort is to provide NASA's Aviation Safety Program (AvSP) with a platform capable of assessing the impacts of AvSP technologies and products towards reducing the relative risk of automation related accidents and incidents. In order to do so, a generic framework, capable of mapping both latent and active causal factors leading to automation errors, is developed. Next, the framework is converted into a Bayesian Belief Network model and populated with data gathered from Subject Matter Experts (SMEs). With the insertion of technologies and products, the model provides individual and collective risk reduction acquired by technologies and methodologies developed within AvSP.

Ancel, Ersin↗

Data Farming and Defense Applications

.Data farm,ing uses simulation modeling, high performance computing, experimental design and analysis to examine questions of interest with large possibility spaces. This methodology allows for the examination of whole landscapes of potential outcomes and provides the capability of executing enough experiments so that outliers might be captured and examined for insights. It can be used to conduct sensitivity studies, to support validation and verification of models, to iteratively optimize outputs using heuristic search and discovery, and as an aid to decision-makers in understanding complex relationships of factors. In this paper we describe efforts at the Naval Postgraduate School in developing these new and emerging tools. We also discuss data farming in the context of application to questions inherent in military decision-making. The particular application we illustrate here is social network modeling to support the countering of improvised explosive devices.

Horne, Gary↗

MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks

Abstract We report a workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal–organic framework (MOF) literature describing structurally characterized MOFs and their solvent removal and thermal stabilities. We obtain over 2,000 solvent removal stability measures from text mining and 3,000 thermal decomposition temperatures from thermogravimetric analysis data. We assess the validity of our NLP methods and the accuracy of our extracted data by comparing to a hand-labeled subset. Machine learning (ML, i.e. artificial neural network) models trained on this data using graph- and pore-geometry-based representations enable prediction of stability on new MOFs with quantified uncertainty. Our web interface, MOFSimplify, provides users access to our curated data and enables them to harness that data for predictions on new MOFs. MOFSimplify also encourages community feedback on existing data and on ML model predictions for community-based active learning for improved MOF stability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Introducing the 9500 Node Distribution Test System to Support Advanced Power Applications: An Operations-Focused Approach

The 9500 Node Test System is a representative section of distribution power system model developed as a part of the GridAPPS-D™ project, an effort funded by DOE as a part of the Grid Modernization Lab Consortium (GMLC) program. The test system was developed to fulfill a growing need to represent the rapidly evolving state of electric distribution systems by combining elements of legacy infrastructure systems, modern feeder topologies, and an anticipated future with smart grid technologies. It also provides a network model capable of supporting the simulation of operational scenarios such as the ones in a utility distribution control center. This test system allows the evaluation of the performance of advanced power applications in real-time, such as one that simulates the operations of an Advanced Distribution Management Systems (ADMS), Distributed Energy Resource Management Systems (DERMS), etc. in a Distribution control center. This model is an extension of the widely used IEEE 8500 Node Test Feeder and is currently being validated to become an IEEE test case to help increase adoption and widespread usage among both academia and industry. It is a full-size model representative of a section of a utility’s distribution system with multiple feeders fed from different substations. The model includes multiple distribution circuits, a sub-transmission system, multiple substations, behind the meter customer rooftop photovoltaics (PV), and multiple utility-scale distributed energy resources. To enable accurate simulations of operational scenarios, the 9500 Node Test System is designed to support procedure-based operations, with the ability to realistically demonstrate switching operations, feeder reconfiguration, adjustment of volt-var control equipment, dispatch of distributed generation, and response to planned and unplanned outages. The 9500 Node Test System includes three radial distribution feeders with 12.3 MVA of average load, consisting of both medium voltage and low voltage equipment each supplied by a different distribution substation. The three distribution feeders are connected to each other through Normally-Open switches which can be closed when needed to simulate restoration scenarios due to a fault. One feeder represents today’s grid with low penetration of customer-side renewables. The second represents a potential future grid with microgrids and 100% renewable penetration. The third has no customer generation resources, a district steam plant, and a utility-scale solar farm. The three diverse circuits were created to allow the simulation of both today’s situation as well as potential future scenarios. All three feeders have customers connected by low-voltage secondary triplex lines. This test system meets all requirements outlined in the report for creating a simulation environment that would enable discussion between key technical stakeholders as well as having the potential to accelerate operational application development and their subsequent testing and integration. The new model is a possible representation of what we believe the distribution grid may look like in the future: a high penetration of renewables, reconfigurable radial and mesh topology, numerous DERs, islanded microgrids, and significantly increased data and measurement density. The system supports both the solution of existing and newer algorithms but also enables the evaluation of applications in a realistic operational environment defined by task oriented procedural steps that represent the interaction between the control center operator and field personnel.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Incorporation of varying types of temporal data in a neural network

Most neural network models do not specifically deal with temporal data. Handling of these variables is complicated by the different uses to which temporal data are put, depending on the application. Even within the same application, temporal variables are often used in a number of different ways. In this paper, types of temporal data are discussed, along with their implications for approximate reasoning. Methods for integrating approximate temporal reasoning into existing neural network structures are presented. These methods are illustrated in a medical application for diagnosis of graft-versus-host disease which requires the use of several types of temporal data.

Cohen, M. E.↗

Predictive Modeling and Uncertainty Quantification in Condition Monitoring of Active Components: A Reactor Coolant Pump Use Case

This work develops data-driven models for onset of thermal barrier leakage in reactor coolant pumps. It incorporates uncertainty quantification to enhance the reliability and robustness of pre- dictions. Using synthetic data generated by the Generic Pressurized Water Reactor simulator, realistic degradation scenarios were simulated across lifecycle stages—beginning, middle, and end of life. Key variables, including differential pressure, flow rate, vibration, and temperatures, were analyzed using machine learning framework. The fully connected neural network models demonstrated exceptional performance, achieving R2 scores exceeding 0.99 and root mean square errors as low as around 8.23 × 10-2 gallon per minute (gpm) for the three stages of the lifecy- cle. UQ analysis further validated the model’s robustness, with narrow uncertainty bounds during steady-state operations and appropriately wider bounds during transitional phases, reflecting the physical behavior of the system. This work addresses important gaps in real-time condition moni- toring and regulatory compliance by integrating advanced condition monitoring technologies with UQ into IST programs. The ability to detect thermal barrier leakage early and quantify prediction reliability supports optimizing maintenance strategies while ensuring nuclear power plants’ safe and reliable operation.

99 - GENERAL AND MISCELLANEOUS↗

Computational chaos in massively parallel neural networks

A fundamental issue which directly impacts the scalability of current theoretical neural network models to massively parallel embodiments, in both software as well as hardware, is the inherent and unavoidable concurrent asynchronicity of emerging fine-grained computational ensembles and the possible emergence of chaotic manifestations. Previous analyses attributed dynamical instability to the topology of the interconnection matrix, to parasitic components or to propagation delays. However, researchers have observed the existence of emergent computational chaos in a concurrently asynchronous framework, independent of the network topology. Researcher present a methodology enabling the effective asynchronous operation of large-scale neural networks. Necessary and sufficient conditions guaranteeing concurrent asynchronous convergence are established in terms of contracting operators. Lyapunov exponents are computed formally to characterize the underlying nonlinear dynamics. Simulation results are presented to illustrate network convergence to the correct results, even in the presence of large delays.

Barhen, Jacob↗

Evaluating the limitations of Bayesian metabolic control analysis

AbstractBayesian Metabolic Control Analysis (BMCA) has emerged as a promising framework for inferring metabolic control coefficients in data-limited scenarios by integrating Bayesian inference with linlog rate laws. However, its predictive accuracy and limitations remain underexplored. This study systematically evaluates BMCA’s ability to infer elasticity values, flux control coefficients (FCCs), and concentration control coefficients (CCCs) under varying data availability conditions using three synthetic metabolic network models. Our findings highlight the strengths and weaknesses of BMCA, guiding its application in metabolic engineering and emphasizing the need for methodological refinements.Author summaryUnderstanding how enzymes control metabolic pathways is crucial for optimizing biomanufacturing and synthetic biology applications. Bayesian Metabolic Control Analysis (BMCA) is a promising computational method that integrates Bayesian inference with metabolic control analysis to estimate key control parameters, even in cases with limited experimental data. However, the accuracy and limitations of BMCA remain unclear. In this study, we systematically evaluate BMCA using three synthetic metabolic networks to determine how different types of physiological data impact its predictive performance. We find that BMCA requires flux and enzyme concentration data for accurate predictions, while external metabolite concentrations contribute little. Additionally, BMCA fails to predict elasticity values beyond a magnitude of 1.5 and reliably infer allosteric regulation, even when strong regulatory interactions exist. In addition, BMCA does not accurately rank metabolic control points, which may limit its utility in identifying key enzymes in engineered pathways. Our work provides practical insights into when and how BMCA can be applied, guiding future research in metabolic modeling and control analysis.

Shin, Janis (ORCID:0000000216572455)↗

Comparative Study of High-Resolution LysB29(Nε-myristoyl) des(B30) Insulin Structures Display Novel Dynamic Causal Interrelations in Monomeric-Dimeric Motions

The treatment of insulin-dependent diabetes mellitus is characterized by artificial supplementation of pancreatic β-cell ability to regulate sugar levels in the blood. Even though various insulin analogs are crucial for reasonable glycemic control, understanding the dynamic mechanism of the insulin analogs may help to improve the best-protracted insulin analog to assist people with type 1 diabetes (T1D) to live comfortably while maintaining tight glycemic control. Here, we present the high-resolution crystal structure of NN304, known as insulin detemir, to 1.7 Å resolution at cryogenic temperature. We computationally further investigated our crystal structure’s monomeric-dimeric conformation and dynamic profile by comparing it with a previously available detemir structure (PDB ID: 1XDA). Our structure (PDB ID: 8HGZ), obtained at elevated pH, provides electrostatically triggered minor movements in the equilibrium between alternate conformational substates compared to the previous structure, suggesting it might induce an intermediate state in the dissociation pathway of the insulin detemir’s hexamer:dihexamer equilibrium. Supplemented with orientational cross-correlation analysis by a Gaussian network model (GNM), this alternate oligomeric conformation offers the distinct cooperative motions originated by loose coupling of distant conformational substates of a protracted insulin analog that has not been previously observed.

59 BASIC BIOLOGICAL SCIENCES↗

Live cell imaging of cellular dynamics in poplar wood using computational cannula microscopy

This study presents significant advancements in computational cannula microscopy for live imaging of cellular dynamics in poplar wood tissues. Leveraging machine-learning models such as pix2pix for image reconstruction, we achieved high-resolution imaging with a field of view of 55µm using a 50µm-core diameter probe. Our method allows for real-time image reconstruction at 0.29 s per frame with a mean absolute error of 0.07. We successfully captured cellular-level dynamics in vivo , demonstrating morphological changes at resolutions as small as 3µm. We implemented two types of probabilistic neural network models to quantify confidence levels in the reconstructed images. This approach facilitates context-aware, human-in-the-loop analysis, which is crucial for in vivo imaging where ground-truth data is unavailable. Using this approach we demonstrated deep in vivo computational imaging of living plant tissue with high confidence (disagreement score ⪅0.2). This work addresses the challenges of imaging live plant tissues, offering a practical and minimally invasive tool for plant biologists.

Ingold, Alexander (ORCID:0009000752380016)↗

Phobos' gravity field and its influence on its orbit and physical librations

A model describing the physical libration in longitude and latitude for Phobos is derived. The major effect is the well-known longitude variation with the anomalistic orbital period and amplitude. Several additional meter-sized periodic librations in longitude exist. The latitude variation is dominated by the forced precession of Phobos' figure axis with the precession of Phobos' orbital plane. The contribution of Phobos' topography to its gravity field is estimated using the control network model of Duxbury and Callahan (1989).

Borderies, N.↗

A reinforcement learning-based architecture for fuzzy logic control

This paper introduces a new method for learning to refine a rule-based fuzzy logic controller. A reinforcement learning technique is used in conjunction with a multilayer neural network model of a fuzzy controller. The approximate reasoning based intelligent control (ARIC) architecture proposed here learns by updating its prediction of the physical system's behavior and fine tunes a control knowledge base. Its theory is related to Sutton's temporal difference (TD) method. Because ARIC has the advantage of using the control knowledge of an experienced operator and fine tuning it through the process of learning, it learns faster than systems that train networks from scratch. The approach is applied to a cart-pole balancing system.

Berenji, Hamid R.↗

DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets

Graph neural networks (GNNs) are a class of Deep Learning models used in designing atomistic materials for effective screening of large chemical spaces. To ensure robust prediction, GNN models must be trained on large volumes of atomistic data on leadership class supercomputers. Even with the advent of modern architectures that consist of multiple storage layers that include node-local NVMe devices in addition to device memory for caching large datasets, extreme-scale model training faces I/O challenges at scale.We present DDStore, an in-memory distributed data store designed for GNN training on large-scale graph data. DDStore provides a hierarchical, distributed, data caching technique that combines data chunking, replication, low-latency random access, and high throughput communication. DDStore achieves near-linear scaling for training a GNN model using up to 1000 GPUs on the Summit and Perlmutter supercomputers, and reaches up to a 6.15x reduction in GNN training time compared to state-of-the-art methodologies.

Choi, Jong Youl↗

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]↗

Short–Period Variables in TESS Full–Frame Image Light Curves Identified via Convolutional Neural Networks

The Transiting Exoplanet Survey Satellite (TESS) mission measured light from stars in ∼85% of the sky throughout its 2 yr primary mission, resulting in millions of TESS 30-minute-cadence light curves to analyze in the search for transiting exoplanets. To search this vast data set, we aim to provide an approach that is computationally efficient, produces accurate predictions, and minimizes the required human search effort. We present a convolutional neural network that we train to identify short-period variables. To make a prediction for a given light curve, our network requires no prior target parameters identified using other methods. Our network performs inference on a TESS 30-minute-cadence light curve in ∼5 ms on a single GPU, enabling large-scale archival searches. We present a collection of 14,156 short-period variables identified by our network. The majority of our identified variables fall into two prominent populations, one of close-orbit main-sequence binaries and another of δ Scuti stars. Our neural network model and related code are additionally provided as open-source code for public use and extension.

Convolutional neural networks↗