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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Estimating Atmospheric Parameters of DA White Dwarf Stars with Deep Learning

The determination of atmospheric parameters of white dwarf stars (WDs) is crucial for researches on them. Traditional methodology is to fit the model spectra to observed absorption lines and report the parameters with the lowest χ 2 error, which strongly relies on theoretical models that are not always publicly accessible. In this work, we construct a deep learning network to model-independently estimate T eff and log g of DA stars (DAs), corresponding to WDs with hydrogen-dominated atmospheres. The network is directly trained and tested on the normalized flux pixels of full optical wavelength range of DAs spectroscopically confirmed in the Sloan Digital Sky Survey. Experiments in test yield that the rms error for T eff and log g approaches 900 K and 0.1 dex, respectively. This technique is applicable for those DAs with T eff from 5000 to 40,000 K and log g from 7.0 to 9.0 dex. Furthermore, the applicability of this method is verified for the spectra with degraded resolution of ~200. So it is also practical for the analysis of DAs that will be detected by the Chinese Space Station Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Accurate prediction of global-density-dependent range-separation parameters based on machine learning

In this work, we develop an accurate and efficient XGBoost machine learning model for predicting the global-density-dependent range-separation parameter, ωGDD, for long-range corrected functional (LRC)-ωPBE. This ωGDDML model has been built using a wide range of systems (11 466 complexes, ten different elements, and up to 139 heavy atoms) with fingerprints for the local atomic environment and histograms of distances for the long-range atomic correlation for mapping the quantum mechanical range-separation values. The promising performance on the testing set with 7046 complexes shows a mean absolute error of 0.001 117 a0−1 and only five systems (0.07%) with an absolute error larger than 0.01 a0−1, which indicates the good transferability of our ωGDDML model. In addition, the only required input to obtain ωGDDML is the Cartesian coordinates without electronic structure calculations, thereby enabling rapid predictions. LRC-ωPBE(ωGDDML) is used to predict polarizabilities for a series of oligomers, where polarizabilities are sensitive to the asymptotic density decay and are crucial in a variety of applications, including the calculations of dispersion corrections and refractive index, and surpasses the performance of all other popular density functionals except for the non-tuned LRC-ωPBE. Finally, LRC-ωPBE (ωGDDML) combined with (extended) symmetry-adapted perturbation theory is used in calculating noncovalent interactions to further show that the traditional ab initio system-specific tuning procedure can be bypassed. The present study not only provides an accurate and efficient way to determine the range-separation parameter for LRC-ωPBE but also shows the synergistic benefits of fusing the power of physically inspired density functional LRC-ωPBE and the data-driven ωGDDML model.

Chemistry↗
DOE OSTI2024

Regional Real-Time PV Spinning Reserve Estimator

Curtailed photovoltaic (PV) generation is a zero-marginal-cost spinning reserve that can be used for a number of active power control services. Unlike traditional spinning reserve providers, however, i.e., fossil-fueled generators, which have well-defined operating characteristics, e.g., available headroom or potential high limit (PHL), PV plants have by nature variable and uncertain operating characteristics. To ensure the effective coordination between PV plants and the system operator during an active power control event, accurate knowledge of the PV PHL is essential. It ensures that enough headroom is reserved by the PV plants to deliver the award services in real time and informs feasible dispatch decisions made by the market operator. To tackle this challenge, a novel reference-control grouping-based PV plant reserve estimation method has been proposed by the National Renewable Energy Laboratory under past projects funded by the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Office. The estimation method separates inverters within a plant into two groups: a control group and a reference group. While the reference group is reserved to operate at its PHL, the control group can be curtailed to provide the grid services. Real-time outputs from the reference inverters are used to estimate the PHL for the whole plant based on the ratio between capacities of the reference group and of the plant. This work further enhances the methodology by (1) improving the model accuracy through machine learning; (2) automating the reference inverter selection through correlation analysis; (3) considering estimation look-ahead windows; and (4) applying to regional spinning reserve estimation. Significant performance improvement has been observed based on real-world data collected by CAISO, Southern Company, and Terabase Energy. Compared with the original scaling method, the newly proposed machine learning-based approach reduces the estimation errors by 30% and 13% at the plant level and region level, respectively. Results obtained from this project are intended to be used by grid operators, market operators, balancing authorities, and PV plant owners and operators to facilitate PV participation in ancillary service markets. Regulators, policymakers, and system planners can also consider the results of this work in their decision-making processes. In addition to the performance improvement on the existing reference-control based grouping method, we also investigated how the variability of PV generation from a single PV inverter can be used to represent the variability of PV generation at the plant level.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Photovoltaic Analysis and Response Support (PARS) Platform for Solar Situational Awareness and Resiliency Services

The project's primary objective is to develop a digital-twin based Photovoltaic (PV) Analysis and Response Support (PARS) platform, which aims to provide real-time situational awareness and optimal response plans. This platform is designed to enhance the performance of hybrid PV systems, making them competitive with or even superior to conventional generation resources. The PARS platform enabled the project team to develop and evaluate an extensive suite of grid support functionalities for the hybrid PV systems to enhance grid performance, across key areas including visibility, dispatchability, security, resilience, and reliability. Given the global push toward achieving 100% clean energy by 2035, there is a significant increase in the integration of inverter-based resources (IBRs) throughout the energy grid. Effectively managing the inherent variability and uncertainty associated with IBRs is crucial for ensuring cost-effectiveness, reliability, and security in both the main grid and islanded microgrids. Constrained to a limited array of IEEE test systems or standard feeder models, traditional IBR modeling struggles to assimilate new field data, accurately reflect system dynamics, and adapt to the evolving energy landscape. In our project, we embraced a Digital Twin (DT) strategy for crafting the PARS platform. A digital twin acts as a precise virtual counterpart of a physical system, built on historical data and continuously honed with real-time insights. This enables the high-fidelity DT to accurately mirror current system operations and forecast future scenarios. Consequently, the PARS platform becomes an ideal environment for testing and refining monitoring, control, power, and energy management algorithms designed to boost hybrid PV system performance. The defining feature of the PARS platform, distinguishing it from other advanced simulation tools, is its exceptional adaptability. This is achieved by employing actual network topologies and utilizing real-time field data for fine-tuning and calibration, ensuring a close emulation of real-world conditions. The project deliverables include: 1) High-fidelity IBR models and tools for real-time parameterization, utilizing real-time field measurements to refine IBR models for enhanced accuracy and performance; 2) Grid-forming and Grid-following capabilities to deliver resilience services, including blackstart, voltage and frequency support, cold-load pick-up, power reserves, and three-phase load balancing across grid-connected and microgrid settings; 3) Machine learning-based forecasting tools and methods for generating synthetic data and topologies, creating diverse and realistic simulation environments for evaluating varied operational scenarios; 4) Advanced microgrid power and energy management algorithms for optimizing the integration and operation of PV, storage, and demand response resources within both feeder and community scales. The power grid data sets are provided by four utility companies in North Carolina and the New York Power Administration. Acting as industry advisors, our industry partners communicated stakeholder needs and regulatory standards to the research teams, aiding technology transfer by incorporating the developed methodologies into their daily operations. This collaboration ensures that the PARS platform, functioning as a power system digital twin, enhances our understanding of IBR dynamic behaviors and enables the development and evaluation of IBR control functions that match or exceed the capabilities of conventional synchronous generators.

14 SOLAR ENERGY↗
DOE OSTI2024

Generalization of Deep-Learning Models for Classification of Local Distance Earthquakes and Explosions across Various Geologic Settings

Although accurately classifying signals from earthquakes and explosions at local distance (<250 km) remains an important task for seismic network operations, the growing volume of available seismic data presents a challenge for analysts using traditional source discrimination techniques. In recent years, deep-learning models have proven effective at discriminating between low-magnitude earthquakes and explosions measured at local distances, but it is not clear how well these models are capable of generalizing across different geological settings. To address the issue of generalization between regions, we train deep-learning models (convolutional neural networks [CNNs]) on time–frequency representations (scalograms) of three-component earthquake and explosion signals from eight different regions in the continental United States. We explore scenarios where models are trained on data from all regions, individual regions, or all but one region. We find that although CNN models trained on individual regions do not necessarily generalize well across different settings, models trained on multiple regions that include diverse path coverage generalize to new regions, with station-level accuracy of up to 90% or more for data sets from unseen regions. In general, CNN-based discrimination models significantly outperform models based on uncorrected P/S ratio (measured in the 10–18 Hz frequency band), even when CNN models are tested on data from entirely unseen regions.

58 GEOSCIENCES↗
DOE OSTI2021

Estimating Leaf Area Index in Row Crops Using Wheel-Based and Airborne Discrete Return Light Detection and Ranging Data

Leaf area index (LAI) is an important variable for characterizing plant canopy in crop models. It is traditionally defined as the total one-sided leaf area per unit ground area and is estimated by both direct and indirect methods. This paper explores the effectiveness of using light detection and ranging (LiDAR) data to estimate LAI for sorghum and maize with different treatments at multiple times during the growing season from both a wheeled vehicle and Unmanned Aerial Vehicles. Linear and nonlinear regression models are investigated for prediction utilizing statistical and plant structure-based features extracted from the LiDAR point cloud data with ground reference obtained from an in-field plant canopy analyzer (indirect method). Results based on the value of the coefficient of determination ( R 2 ) and root mean squared error for predictive models ranged from ∼0.4 in the early season to ∼0.6 for sorghum and ∼0.5 to 0.80 for maize from 40 Days after Sowing to harvest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Improving Convection Trigger Functions in Deep Convective Parameterization Schemes Using Machine Learning

Abstract Deficiencies in convection trigger functions, used in deep convection parameterizations in General Circulation Models (GCMs), have critical impacts on climate simulations. A novel convection trigger function is developed using the machine learning (ML) classification model XGBoost. The large‐scale environmental information associated with convective events is obtained from the long‐term constrained variational analysis forcing data from the Atmospheric Radiation Measurement (ARM) program at its Southern Great Plains (SGP) and Manaus (MAO) sites representing, respectively, continental mid‐latitude and tropical convection. The ML trigger is separately trained and evaluated per site, and jointly trained and evaluated at both sites as a unified trigger. The performance of the ML trigger is compared with four convective trigger functions commonly used in GCMs: dilute convective available potential energy (CAPE), undilute CAPE, dilute dynamic CAPE (dCAPE), and undilute dCAPE. The ML trigger substantially outperforms the four CAPE‐based triggers in terms of the F 1 score metric, widely used to estimate the performance of ML methods. The site‐specific ML trigger functions can achieve, respectively, 91% and 93% F 1 scores at SGP and MAO. The unified trigger also has a 91% F 1 score, with virtually no degradation from the site‐specific training, suggesting the potential of a global ML trigger function. The ML trigger alleviates a GCM deficiency regarding the overprediction of convection occurrence, offering a promising improvement to the simulation of the diurnal cycle of precipitation. Furthermore, to overcome the black box issue of the ML methods, insights derived from the ML model are discussed, which may be leveraged to improve traditional CAPE‐based triggers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗
DOE OSTI2024

Mixture-of-Experts for Multi-Domain Defect Identification in Non-Destructive Inspection

Composite materials are widely used in aircraft structures because of their superior mechanical properties. However, their complex failure modes require sophisticated inspection methods to ensure structural integrity. Ultrasonic testing (UT) is a common non-destructive inspection (NDI) technique for aircraft composites that can detect internal and external defects with high resolution and accuracy. Despite their effectiveness, traditional UT methods rely on the manual interpretation of ultrasonic signals, which is time-consuming, labor-intensive, and subjective. Furthermore, processing such large-scale data, particularly across materials of varying thicknesses, significantly increases the computational demands of deep learning model optimization. To overcome these challenges, we propose an efficient sparse mixture-of-experts (MoE) model with a multi-level loss function and introduce four novel training objectives to improve computational efficiency and accuracy in identifying surface defects in composite aircraft materials. Here, we evaluated our approach on material with multiple thicknesses or domains comprising various defects. Our experimental results demonstrate higher accuracy and F1-Score, with only 10% training epochs compared to baseline MoE.

composite materials↗
DOE OSTI2025

Enhancing Multi-Step Reservoir Inflow Forecasting: A Time-Variant Encoder–Decoder Approach

Accurate reservoir inflow forecasting is vital for effective water resource management. Reliable forecasts enable operators to optimize storage and release strategies to meet competing sectoral demands—such as water supply, irrigation, and hydropower scheduling—while also mitigating flood and drought risks. To address this need, in this study, we propose a novel time-variant encoder–decoder (ED) model designed specifically to improve multi-step reservoir inflow forecasting, enabling accurate predictions of reservoir inflows up to seven days ahead. Unlike conventional ED-LSTM and recursive ED-LSTM models, which use fixed encoder parameters or recursively propagate predictions, our model incorporates an adaptive encoder structure that dynamically adjusts to evolving conditions at each forecast horizon. Additionally, we introduce the Expected Baseline Integrated Gradients (EB-IGs) method for variable importance analysis, enhancing interpretability of inflow by incorporating multiple baselines to capture a broader range of hydrometeorological conditions. The proposed methods are demonstrated at several diverse reservoirs across the United States. Our results show that they outperform traditional methods, particularly at longer lead times, while also offering insights into the key drivers of inflow forecasting. These advancements contribute to enhanced reservoir management through improved forecasting accuracy and practical decision-making insights under complex hydroclimatic conditions.

58 GEOSCIENCES↗
DOE OSTI2024

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Co-optimizing water-alternating-carbon dioxide injection projects using a machine learning assisted computational framework

In this report, a robust machine-learning-based computational framework that couples multi-layer neural network (MLNN) proxies and a multi-objective particle swarm optimizer (MOPSO) to design water-alternating-carbon dioxide injection (CO 2 -WAG) projects is presented. The proposed optimization protocol considers various objectives, including oil recovery and CO 2 storage volume. Expert MLNN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. When multiple objective functions are considered, two approaches are employed to treat the objectives: the weighted sum method and the Pareto-front-based scheme. A field-scale implementation focusing on tertiary recovery in the Morrow B formation at Farnsworth Unit (FWU) is presented. The developed Pareto-optimal solutions indicate the maximal available oil production can be 1.64 × 10 7 barrels and maximal carbon storage can achieve 2.35 × 10 7 tons. Trade-offs factor is defined to divide the constructed Pareto front into 4 sections with the trade-off factors’ value ranges from 0.35 to 49.9. This work also compares the optimum solution found by the aggregative objective function and the solution repository covered by the Pareto front that considers the physical and operational constraints and reduces uncertainties involved by the multi-objective optimization process. Our comparison indicates multiple solutions exist to satisfy the objective criteria of the WAG design, and these results cannot be found using the traditional weighted sum method. The Pareto front solution can provide more options for project designers, but decisions regarding necessary trade-offs must be made using the solution repository to balance the project economics and CO 2 storage amount.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Conditional guided generative diffusion for particle accelerator beam diagnostics

Abstract Advanced accelerator-based light sources such as free electron lasers (FEL) accelerate highly relativistic electron beams to generate incredibly short (10s of femtoseconds) coherent flashes of light for dynamic imaging, whose brightness exceeds that of traditional synchrotron-based light sources by orders of magnitude. FEL operation requires precise control of the shape and energy of the extremely short electron bunches whose characteristics directly translate into the properties of the produced light. Control of short intense beams is difficult due to beam characteristics drifting with time and complex collective effects such as space charge and coherent synchrotron radiation. Detailed diagnostics of beam properties are therefore essential for precise beam control. Such measurements typically rely on a destructive approach based on a combination of a transverse deflecting resonant cavity followed by a dipole magnet in order to measure a beam’s 2D time vs energy longitudinal phase-space distribution. In this paper, we develop a non-invasive virtual diagnostic of an electron beam’s longitudinal phase space at megapixel resolution (1024 × 1024) based on a generative conditional diffusion model. We demonstrate the model’s generative ability on experimental data from the European X-ray FEL.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Feature Engineering and Ensemble Methods for Imbalanced ICS Intrusion Detection: Pipeline Audit and Constrained Evaluation

Industries are becoming increasingly connected and are more vulnerable to cyberattacks due to the widened attack surface. Industrial Control Systems (ICS) are among the most critical sectors that malicious actors can target, as such attacks can cause significant operational disruption and physical damage. It is imperative to detect such attacks as early as possible. This paper evaluates constraint-conditioned optimistic performance estimates for traditional ML models in ICS intrusion detection (i.e., estimates obtained under contiguous, non-shuffled temporal evaluation without test-set alteration, but with pre-split feature engineering that may introduce temporal leakage, due to dataset constraints). Our findings are threefold. First, we quantify how iterative feature engineering affects tree-based ensemble performance and examine how pipeline decisions (split strategy, sampling scope, and cleaning policy) can inflate or reduce reported IDS results under constraint-bound evaluation. Second, we compare intrinsic class-imbalance handling across ensemble models. Third, under our current pipeline constraints (including pre-split feature engineering), CatBoost achieves the best performance on Water Storage Tank (accuracy: 0.9831, class-1 F1: 0.9682), while Light- GBM achieves the best performance on Gas Pipeline (accuracy: 0.9618, class-1 F1: 0.9086).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

GW-PINN: A deep learning algorithm for solving groundwater flow equations

Machine learning methods provide new perspective for more convenient and efficient prediction of groundwater flow. In this study, a deep learning method “GW-PINN” without labeled data for solving groundwater flow equations with wells was proposed. GW-PINN takes the physics inform neural network (PINN) as the backbone and uses either the hard or soft constraint in the loss function for training. A locally refined sampling strategy (LRS) is adopted to generate the consistent spatial sampling points for problems with strong hydraulic head change, and then combined with an appropriate temporal sampling scheme to obtain the final spatial-temporal sampling points. A snowball-style two-stage training strategy by dividing the temporal domain into two subdomains is designed to decrease the sampling points. Five cases were designed to test the training performance of GW-PINN under different sampling strategies and two constraints. The predicted results of GW-PINN were compared with MODFLOW and the analytical solution. The results demonstrate that GW-PINN possesses strong ability in capturing the hydraulic head change for both confined and un-confined aquifers. The hard constraint owns more robust learning ability than the soft constraint. The LRS strategy can generate more accurate results with much fewer sampling points than traditional sampling strategies, and the snowball-style two-stage training strategy is significantly efficient for problems with the drastic change of hydraulic head. Additionally, the application of GW-PINN as a surrogate model for parameterized groundwater flow equations is illustrated. This study provides an option tool for efficient groundwater flow simulation, especially for those with local refinements are needed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Improving the prediction of daily reservoir releases over the CONUS using conditioned LSTM

Reservoirs play a vital role in regulating streamflow timing and variability for hydroelectricity, flood control, water supply, irrigation, and recreation. Despite their importance, many reservoirs lack comprehensive operational guidelines, making their management complex due to conflicting operational objectives. Hence traditional policy-based reservoir models often fail to capture real-world conditions accurately and they depend on perfect streamflow predictions, which are not always available. In contrast, data-driven models like Long Short-Term Memory (LSTM) networks offer a robust alternative. This study introduces an approach that integrates reservoir characteristics—such as main use, climate, and maximum capacity—into the LSTM model to enhance reservoir release predictions. Using data from nearly 200 reservoirs in the contiguous United States (CONUS), our conditioned LSTM model (LSTM_cond) was compared with both the vanila LSTM and a traditional policy-based approach. Furthermore, our results show that while both LSTM_cond and LSTM perfoms better than the policy-based approach, LSTM_cond consistently outperforms LSTM for hydroelectric, water supply, irrigation, and recreation reservoirs. The KGE median values for LSTM_cond for out-sample reservoirs are 0.764, 0.565, 0.821, and 0.779, respectively, for the aforementioned reservoir types, which are consistently higher that the corresponding KGE values of 0.737, 0.413, 0.775, and 0.713 of LSTM, demonstrating its advantages in improving generalizability.

CONUS↗
DOE OSTI2026

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Hybrid AI/ML and Computational Mechanics Based Approach for Time-Series State and Fatigue Life Estimation of Nuclear Reactor Components

Environmental fatigue modeling is a complex problem due to multiple failure modes and their intermixing. The failure modes are function of various underlying causes in addition to the corrosive effect of reactor coolant environment. Some of the major causes are time-dependence of material associated with cyclic loading, load sequence effect associated with random/variable amplitude loading, effect of strain amplitude and rates, effect of varying temperature (along both temporal and spatial directions) and the effect of mean strain and stress. The nonlinear intermixing of failure modes associated with above mentioned causing parameters makes the environmental fatigue modeling is a challenging task. Because of this challenge, fatigue is traditionally being modeled based on experimental data. However, test based empirical approach often requires hundreds of fatigue tests to model the above-mentioned intermixing failure causes even for a single material system. The problem is further exaggerated for reactor component made from multi-material systems such as made from both carbon and stainless-steel base metals and their similar and dissimilar metal welds. With the difficulty of conducting hundreds of fatigue tests to capture the above-mentioned intermixing failure causes, fatigue modeling approaches often depends on empirical models based on limited available test data such as available through ASME code and NUREG 6909. However, these limited test-data-based models may not be enough to accurately predict the life of reactor components. Accurate prediction of life of reactor component would become a necessity, particularly when the license of the reactors to be extended for long-term-operation (LTO) that is for well beyond its original design life of 40 years. The requirement of extending the license of reactor under LTO requires hundreds of fatigue tests to be conducted to understand the mechanism associated with the above-mentioned interdependent failure causes. However, conducting large number of fatigue tests is not a feasibility due to the cost involved. To address this issues Argonne National Laboratory (ANL) with the sponsorship of DOE Light Water Reactor Sustainability (LWRS) program trying to develop a hybrid predictive modeling approach. This is based on limited experiment-data, Artificial-intelligence (AI) – Machine-Learning (ML) - Deep-Learning (DL) based techniques and Multiphysics-computational-mechanics based modeling tools. The hybrid approach not-only can improve the accuracy of the existing stress analysis and fatigue modeling approach but also can reduce the over-dependency on test-based approach. Towards this goal following are some of the major contributions based on ANL’s FY-20 environmental fatigue modeling activities: 1) A cyclic plasticity material model database for 82/182 dissimilar metal weld, which can be readily shared with US nuclear industry and regulatory agency on request. 2) A well validated analytical modeling methodology to perform cycle-by-cycle stress prediction under both constant amplitude fatigue loading and variable amplitude fatigue loading (with load-sequence effect). 3) An AI/ML/DL based methodology to predict unmeasurable cyclic strain based on other available sensor signals. This type of approach can be used for estimating strain in real reactor components from other sensor readings. 4) An AI/ML based approach to improve the US capability on environmental fatigue testing. This is by improving ANL’s existing environmental fatigue testing capacity to conduct ASME required strain-controlled tests (by controlling strain amplitudes and its rate), while not measuring the strain (due to the difficulty of placing an extensometer in a narrow autoclave in a PWR-water-test system). 5) A simulation and experiment based probabilistic modeling methodology for time-series fatigue state and life estimation of reactor metal such as dissimilar metal weld.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗