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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 91 records · Page 5

Data optimization for large batch distributed training of deep neural networks

Distributed training in deep learning (DL) is common practice as data and models grow. The current practice for distributed training of deep neural networks faces the challenges of communication bottlenecks when operating at scale, and model accuracy deterioration with an increase in global batch size. Present solutions focus on improving message exchange efficiency as well as implementing techniques to tweak batch sizes and models in the training process. The loss of training accuracy typically happens because the loss function gets trapped in a local minima. We observe that the loss landscape minimization is shaped by both the model and training data and propose a data optimization approach that utilizes machine learning to implicitly smooth out the loss landscape resulting in fewer local minima. Our approach filters out data points which are less important to feature learning, enabling us to speed up the training of models on larger batch sizes to improved accuracy.

Gahlot, Shubhankar↗

Towards replacement of animal tests with in vitro assays: a gene expression biomarker predicts in vitro and in vivo estrogen receptor activity

High-throughput transcriptomics (HTTr) has the potential to support efforts to reduce or replace some animal tests. In past studies, we described a computational approach utilizing a gene expression biomarker consisting of 46 genes to predict estrogen receptor (ER) activity after chemical exposure in ER-positive human breast cancer cells including the MCF-7 cell line. We hypothesized that the biomarker model could identify ER activities of chemicals examined by Endocrine Disruptor Screening Program (EDSP) Tier 1 screening assays in which transcript profiles of the same chemicals were examined in MCF-7 cells. For the 62 chemicals examined including 5 chemicals examined in this study using RNA-Seq, the ER biomarker model accuracy was 1) 97% for in vitro reference chemicals, 2) 76–85% for guideline uterotrophic assays, and 3) 87–88% for guideline and nonguideline uterotrophic assays. For the same chemicals, these accuracies were similar or slightly better than those of the ToxCast ER model based on 18 in vitro assays. The performance of the ER biomarker model indicates that HTTr interpreted using the ER biomarker correctly identifies active and inactive ER reference chemicals. Finally, as part of the HTTr screening program the approach could rapidly identify chemicals with potential ER bioactivities for additional screening and testing.

60 APPLIED LIFE SCIENCES↗

Grey-box Fault Models and Applications for Low Carbon Emission CO2 Refrigeration System

CO2 refrigeration systems have attracted more attentions in recent years because of their zero-carbon emission advantages compared with traditional refrigerants. These systems are widely used in certain commercial buildings such as supermarkets. However, very limited energy studies have been done for such refrigeration systems under faults. Furthermore, this study investigated five common faults for supermarket transcritical CO2 refrigeration systems with display cases. The following major tasks were implemented for this study. (1) Five fault models (gray-box format) regarding the power consumption and supply air temperature were proposed for low- and high-temperature display cases, respectively. The models cover: ice accumulation on evaporator coil, evaporator fan partial failure, expansion valve failure, display door open, and condenser blockage. (2) These fault models were calibrated with field tests, and the modeling accuracies were in good agreement with measurement datasets. (3) The proposed fault models demonstrated more than 90% of fault detection for Fault Detection and Diagnostics (FDD) purposes for both field measurement and simulated data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Gray-Box Fault Models and Applications for Low-Carbon Emission CO 2 Refrigeration Systems

CO 2 refrigeration systems have attracted more attentions in recent years because of their zero-carbon emission advantages compared with traditional refrigerants. These systems are widely used in certain commercial buildings such as supermarkets. However, very limited energy studies have been done for such refrigeration systems under faults. This study investigated five common faults for supermarket transcritical CO 2 refrigeration systems with display cases. The following major tasks were implemented for this study. (1) Five fault models (gray-box format) regarding the power consumption and supply air temperature were proposed for low- and high-temperature display cases, respectively. The models cover: ice accumulation on evaporator coil, evaporator fan partial failure, expansion valve failure, display door open, and condenser blockage. (2) These fault models were calibrated with field tests, and the modeling accuracies were in good agreement with measurement datasets. (3) The proposed fault models demonstrated more than 90% of fault detection for Fault Detection and Diagnostics (FDD) purposes for both field measurement and simulated data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Matrix Approach to Land Carbon Cycle Modeling

Land ecosystems contribute to climate change mitigation by taking up approximately 30% of anthropogenically emitted carbon. However, estimates of the amount and distribution of carbon uptake across the world's ecosystems or biomes display great uncertainty. The latter hinders a full understanding of the mechanisms and drivers of land carbon uptake, and predictions of the future fate of the land carbon sink. The latter is needed as evidence to inform climate mitigation strategies such as afforestation schemes. To advance land carbon cycle modeling, we have developed a matrix approach. Land carbon cycle models use carbon balance equations to represent carbon exchanges among pools. Our approach organizes this set of equations into a single matrix equation without altering any processes of the original model. The matrix equation enables the development of a theoretical framework for understanding the general, transient behavior of the land carbon cycle. While carbon input and residence time are used to quantify carbon storage capacity at steady state, a third quantity, carbon storage potential, integrates fluxes with time to define dynamic disequilibrium of the carbon cycle under global change. The matrix approach can help address critical contemporary issues in modeling, including pinpointing sources of model uncertainty and accelerating spin-up of land carbon cycle models by tens of times. The accelerated spin-up liberates models from the computational burden that hinders comprehensive parameter sensitivity analysis and assimilation of observational data to improve model accuracy. Such computational efficiency offered by the matrix approach enables substantial improvement of model predictions using ever-increasing data availability. Overall, the matrix approach offers a step change forward for understanding and modeling the land carbon cycle.

54 ENVIRONMENTAL SCIENCES↗

Impact of Time Dependent Reactor and Sensor Physics on Core Power Synthesis

Online synthesis of the power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins, and to provide essential knowledge associated with the burnup of the fuel. In light water reactors (LWRs), power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report aims to study the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a LWR. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative pressurized water reactor low-enriched uranium (LEU) core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used, as well, to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative (PBI) method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly under- or over-approximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumption leads to severe levels of error, approaching 25% at maximum. The authors also discovered that V SPNDs are extraordinarily robust in the low-enriched uranium fuel cycle considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Impact of Time-Dependent Reactor and Sensor Physics on Core Power Synthesis (Rev.1)

Online synthesis of power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins and to provide essential knowledge associated with the burnup of the fuel. In light-water reactors, power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report examines the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a pressurized water reactor (PWR), considering the typical low-enriched uranium (LEU, 3%-5% enrichment) fuel cycle as well as the higher enrichment LEU+ (5%-8% enrichment) fuel cycle. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative PWR LEU core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used as well to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori power distribution assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters and the extended nature of the LEU+ fuel cycle in comparison with LEU. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly underapproximated or overapproximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumptions leads to severe levels of error, approaching 25% at maximum (for LEU). The authors also discovered that V SPNDs are extraordinarily robust in both the LEU and LEU+ fuel cycles considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Simplifying activations with linear approximations in neural networks

A key step in Neural Networks is activation. Among the different types of activation functions, sigmoid, tanh, and others involve the usage of exponents for calculation. From a hardware perspective, exponential implementation implies the usage of Taylor series or repeated methods involving many addition, multiplication, and division steps, and as a result are power-hungry and consume many clock cycles. We implement a piecewise linear approximation of the sigmoid function as a replacement for standard sigmoid activation libraries. This approach provides a practical alternative by leveraging piecewise segmentation, which simplifies hardware implementation and improves computational efficiency. In this paper, we detail piecewise functions that can be implemented using linear approximations and their implications for overall model accuracy and performance gain. Our results show that for the DenseNet, ResNet, and GoogLeNet architectures, the piecewise linear approximation of the sigmoid function provides faster execution times compared to the standard TensorFlow sigmoid implementation while maintaining comparable accuracy. Specifically, for MNIST with DenseNet, accuracy reaches 99.91% (Piecewise) vs. 99.97% (Base) with up to 1.31x speedup in execution time. For CIFAR-10 with DenseNet, accuracy improves to 98.97% (Piecewise) vs. 99.40% (Base) while achieving 1.24x faster execution. Similarly, for CIFAR-100 with DenseNet, the accuracy is 97.93% (Piecewise) vs. 98.39% (Base), with a 1.18x execution time reduction. These results confirm the proposed method’s capability to efficiently process large-scale datasets and computationally demanding tasks, offering a practical means to accelerate deep learning models, including LSTMs, without compromising accuracy.

Activation function↗

A CALPHAD-informed approach to modeling constituent redistribution in Zr-based metallic fuels using BISON

Here, a CALPHAD-informed (Computer Coupling of Phase Diagrams and Thermochemistry) constituent redistribution model was developed for Zr-based metallic fuels and incorporated into the BISON fuel performance code. Three uncertain model parameters associated with β and γ phase kinetics were calibrated using integral test data from U-Zr fuel elements irradiated in Experimental Breeder Reactor II. The calibrated constituent redistribution model was shown to predict the behavior of U-Zr fuels with excellent accuracy. Model predictions for U-Pu-Zr fuels were physically reasonable but less accurate. Reduction of uncertainties in the ternary phase transition temperatures and collection of kinetic data for the ζ phase are expected to improve the model’s ternary predictions. Finally, the new model was coupled to existing thermomechanics models in BISON to simulate irradiation of an entire U-Zr fuel element, demonstrating its ability to accurately predict the behavior of U-Zr fuels with realistic geometries and mesh resolutions at the engineering scale.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

On Residual Stresses and Reference Temperatures in Thermomechanical Simulations of Photovoltaic Modules Using the Finite Element Method

Thermomechanical simulation of photovoltaic (PV) modules using the finite element method (FEM) is a useful tool to evaluate module design features in terms of structural integrity, reliability, and durability. One of the main challenges in the numerical modeling of a PV module is the incorporation of residual stresses induced by the manufacturing process. Modeling assumptions and abstractions are necessary to limit the model complexity and reduce the computational time. However, oversimplifications and incorrect assumptions can lead to erroneous numerical results. Unfortunately, much simulation work still neglects process-induced stresses. This can lead to incorrect predictions of the stress-strain history and erroneous conclusions during the design process. In this work, we review current modeling practices for incorporating process-induced stresses, and contrast numerical models that consider residual stresses with those that neglect them. We find that the simulation objective and available material properties dictate which process steps need to be modeled, and explore in depth the modeling of residual stresses induced by the lamination process. We demonstrate that a simplified cooldown procedure at the beginning of the simulation can increase the model accuracy and discuss appropriate choices for starting and reference temperatures in the finite element model.

14 SOLAR ENERGY↗

Sequence length scaling in vision transformers for scientific images on frontier

Vision Transformers (ViTs) are pivotal for foundational models in scientific imagery, including Earth science applications, due to their capability to process large sequence lengths. While transformers for text have inspired scaling sequence lengths in ViTs, adapting these for ViTs introduces unique challenges. We develop distributed sequence parallelism for ViTs, enabling them to handle up to 1M tokens. Our approach, leveraging DeepSpeed-Ulysses and Long-Sequence-Segmentation with model sharding, is the first to apply sequence parallelism in ViT training, achieving a 94% batch scaling efficiency on 2,048 AMD-MI250X GPUs. Evaluating sequence parallelism in ViTs, particularly in models up to 10B parameters, highlighted substantial bottlenecks. We countered these with hybrid sequence, pipeline, and flash attention strategies, to scale beyond single GPU memory limits. Our method significantly enhances climate modeling accuracy by 20% in temperature predictions, marking the first training of a vision transformer model to convergence with a sequence length of 188K tokens, using full self-attention.

Tsaris, Aristeidis (aris) [ORNL] (ORCID:0000000277↗

Digital Assurance for Grid Reliability in the Era of Large Load Growth

The rapid expansion of large electric loads is reshaping the operational and regulatory landscape of the U.S. electric grid. These facilities are reaching new scales of expansion, now exceeding a gigawatt per site, and their highly sensitive, digitally driven behaviors introduce new reliability risks. Recent grid events, including large load losses following routine transmission disturbances, highlight the consequences of limited ride-through capability, inconsistent protection settings, inadequate modeling, and lack of behind-the-meter visibility. Parallels to earlier integration challenges of new grid technologies suggest that the grid’s existing processes, standards, and interconnection frameworks are no longer adequate for emerging large loads. This brief synthesizes lessons from the evolution of inverter-based resource regulation and applies them to large-load integration. It identifies critical gaps in modeling accuracy, interconnection processes, performance standards, and compliance mechanisms. Technical recommendations emphasize advanced monitoring, improved modeling, coordinated communication protocols, modernized substations, and structured behind-the-meter control schemes. Collectively, these measures provide a roadmap to maintain bulk power system reliability while enabling the continued growth of large, electrified digital infrastructure.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Replicating Machine Learning Experiments in Materials Science

Transparency and reproducibility are important aspects of validation for Machine Learning (ML) models that are not fully understood and applies independently of the application domain.We offer a case study of reproducibility that highlights the challenges encountered when attempting to reproduce analyzes obtained with Machine Learning methods in materials informatics. Our study explores prediction results obtained with ML models and issues in training data serving as input. We discuss challenges related to theory-driven and numerical errors in training data, lack of reproducibility across platforms and versions, and effects of randomness when varying hyperparameters. In addition to model accuracy, a main metric of interest in the ML community, our results show that model sensitivity may be equally important for applying ML in domain applications such a materials science.

97 MATHEMATICS AND COMPUTING↗

AtomSets as a hierarchical transfer learning framework for small and large materials datasets

Abstract Predicting properties from a material’s composition or structure is of great interest for materials design. Deep learning has recently garnered considerable interest in materials predictive tasks with low model errors when dealing with large materials data. However, deep learning models suffer in the small data regime that is common in materials science. Here we develop the AtomSets framework, which utilizes universal compositional and structural descriptors extracted from pre-trained graph network deep learning models with standard multi-layer perceptrons to achieve consistently high model accuracy for both small compositional data (<400) and large structural data (>130,000). The AtomSets models show lower errors than the graph network models at small data limits and other non-deep-learning models at large data limits. They also transfer better in a simulated materials discovery process where the targeted materials have property values out of the training data limits. The models require minimal domain knowledge inputs and are free from feature engineering. The presented AtomSets model framework can potentially accelerate machine learning-assisted materials design and discovery with less data restriction.

Chen, Chi (ORCID:0000000180087043)↗

Predicting Elastic Constants of Refractory Complex Concentrated Alloys Using Machine Learning Approach

Refractory complex concentrated alloys (RCCAs) have drawn increasing attention recently owing to their balanced mechanical properties, including excellent creep resistance, ductility, and oxidation resistance. The mechanical and thermal properties of RCCAs are directly linked with the elastic constants. However, it is time consuming and expensive to obtain the elastic constants of RCCAs with conventional trial-and-error experiments. The elastic constants of RCCAs are predicted using a combination of density functional theory simulation data and machine learning (ML) algorithms in this study. The elastic constants of several RCCAs are predicted using the random forest regressor, gradient boosting regressor (GBR), and XGBoost regression models. Based on performance metrics R-squared, mean average error and root mean square error, the GBR model was found to be most promising in predicting the elastic constant of RCCAs among the three ML models. Additionally, GBR model accuracy was verified using the other four RHEAs dataset which was never seen by the GBR model, and reasonable agreements between ML prediction and available results were found. The present findings show that the GBR model can be used to predict the elastic constant of new RHEAs more accurately without performing any expensive computational and experimental work.

36 MATERIALS SCIENCE↗

Machine learning for the redox potential prediction of molecules in organic redox flow battery

Here, organic redox flow batteries (ORFB) are recognized as an innovative technology for the large-scale storage of renewable energy. The redox potential of organic redox-active molecules plays a vital role in their performance. Advanced screening techniques like high-throughput experiment and machine learning (ML) have significantly enhanced organic material performance and transformed the field of ORFB. However, the scarcity of experimental data poses a considerable challenge for ML model development in this domain. In our study, we developed lightweight graph-based Gaussian process regression (GPR) models with GPU-accelerated marginalized graph kernel and hybrid kernel to predict the redox potentials of organic redox-active molecules for ORFBs, specifically focusing on small datasets. To evaluate model accuracy, we created a new experimental database of organic redox-active molecules by the data from hundreds of published papers and assembled previous computational datasets. We also considered some key parameters, such as pH conditions and solvent type, to assess their impact on redox potential prediction. Our GPR model predicted redox potentials with high accuracy across all datasets using minimal training data. The study provides powerful tools for molecule screening and design and delivers valuable guidance on designing training datasets for costly experiments.

25 ENERGY STORAGE↗

Improvements to CTF Closure Models for Modelling of Two-Phase Flow

This report documents the efforts to improve the CTF prediction of void fraction and two-phase pressure drop by improving two-phase closure models. Previous validation activities have revealed that CTF tends to overpredict void fraction and two-phase pressure drop. In response to this, two approaches were taken to improve CTF’s predictive capabilities. Based on findings that the interfacial drag and subcooled boiling models significantly impact void prediction, alternative closure models for these physical effects were found and implemented into the code. An extensive assessment was performed by using the existing and newly added two-phase experimental data, which showed that void prediction, wall temperature, and two-phase pressure-drop results are improved by using the newly implemented models. A second approach for improving CTF modeling accuracy involved the use of a Bayesian calibration process that uses CTF validation data to optimize selected modeling coefficients and closure model multipliers to achieve a more accurate prediction of experimental results. A similar assessment was performed with calibrated models that improved the void and pressure-drop prediction for test cases that were both included and not included in the calibration dataset. Results of this study will be used to change the models used in CTF to achieve more accurate BWR analyses moving forward. This study also identified opportunities for improving additional closure models and other opportunities to use calibration techniques to improve CTF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Streamlining Ocean Dynamics Modeling with Fourier Neural Operators: A Multiobjective Hyperparameter and Architecture Optimization Approach

Training an effective deep learning model to learn ocean processes involves careful choices of various hyperparameters. We leverage DeepHyper’s advanced search algorithms for multiobjective optimization, streamlining the development of neural networks tailored for ocean modeling. The focus is on optimizing Fourier neural operators (FNOs), a data-driven model capable of simulating complex ocean behaviors. Selecting the correct model and tuning the hyperparameters are challenging tasks, requiring much effort to ensure model accuracy. DeepHyper allows efficient exploration of hyperparameters associated with data preprocessing, FNO architecture-related hyperparameters, and various model training strategies. We aim to obtain an optimal set of hyperparameters leading to the most performant model. Moreover, on top of the commonly used mean squared error for model training, we propose adopting the negative anomaly correlation coefficient as the additional loss term to improve model performance and investigate the potential trade-off between the two terms. The numerical experiments show that the optimal set of hyperparameters enhanced model performance in single timestepping forecasting and greatly exceeded the baseline configuration in the autoregressive rollout for long-horizon forecasting up to 30 days. Utilizing DeepHyper, we demonstrate an approach to enhance the use of FNO in ocean dynamics forecasting, offering a scalable solution with improved precision.

97 MATHEMATICS AND COMPUTING↗