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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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DOE OSTI2025

Accelerating Hamiltonian Monte Carlo for Bayesian inference in neural networks and neural operators

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high dimensionality of the network’s parameter space and the non-convexity of their posterior distributions. Therefore, various approximation techniques, such as variational inference (VI) or stochastic gradient MCMC, are often employed to infer the posterior distribution of the network parameters. Such approximations introduce inaccuracies in the inferred distributions, resulting in unreliable uncertainty estimates. In this work, we propose a hybrid approach that combines inexpensive VI and accurate HMC methods to efficiently and accurately quantify uncertainties in neural networks and neural operators. The proposed approach leverages an initial VI training on the full network. We examine the influence of individual parameters on the prediction uncertainty, which shows that a large proportion of the parameters do not contribute substantially to uncertainty in the network predictions. This information is then used to significantly reduce the dimension of the parameter space, and HMC is performed only for the subset of network parameters that strongly influence prediction uncertainties. This yields a framework for accelerating the full batch HMC for posterior inference in neural networks. We demonstrate the efficiency and accuracy of the proposed framework on deep neural networks and operator networks, showing that inference can be performed for large networks with tens to hundreds of thousands of parameters. Finally, we show that this method can effectively learn surrogates for complex physical systems by modeling the operator that maps from upstream conditions to wall-pressure data on a cone in hypersonic flow.

Bayesian inference↗

DOE OSTI2024

Deep Koopman Neural Network for Analyzing High-Energy-Density Simulations of Electrical Wire Explosions

Megaampere-scale electrical wire experiments (EWEs) provide a platform for studying magnetohydrodynamic (MHD) instability growth in magneto-inertial fusion (MIF) devices. Even when nonlinear simulations of these experiments can digitally reproduce much of the experimentally observed instability growth, interpreting the results and understanding mode growth and evolution can be non-trivial. As a first step toward providing better interpretation of these simulation features, this work investigates the use of a deep neural network that uses Koopman operator theory to analyze the dynamics of pulsed-power-driven explosions of EWEs. This deep neural network is trained on 1-D resistive MHD simulations of EWEs. This neural network learns to transform the nonlinear data into a lower-dimensional representation where the time dynamics are linear. Layers of this neural network are shown to learn features of the simulations, including the locations of shock waves and different physical regimes of the simulation. Using the learned features, the network can compress a time state of the simulation consisting of 5120 data point into a 36-parameter lower-dimensional latent space embedding. Furthermore, these embeddings are shown to be clustered in the latent space by initial radius and time state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Revenue prediction for integrated renewable energy and energy storage system using machine learning techniques

Revenue estimation for integrated renewable energy and energy storage systems is important to support plant owners or operators’ decisions in battery sizing selection that leads to maximized financial performances. A common approach to optimizing revenues of a hybrid hydro and energy storage system is using mixed-integer linear programming (MILP). Although MILP models can provide accurate production cost estimations, they are typically very computationally expensive. To provide a fast yet accurate first-step information to hydropower plant owners or operators who consider integrating energy storage systems, we propose an innovative approach to predicting optimal revenues of an integrated energy generation and storage system. In this study, we examined the performance of two prediction techniques: Generalized Additive Models (GAMs) and machine learning (ML) models developed based on artificial neural networks (ANN). Predictive equations and models are generated based on optimized solutions from a market participation optimization model, the Conventional Hydropower Energy and Environmental Resource System (CHEERS) model. The two predicting techniques reduce the computational time to evaluate annual revenue for one set of battery configurations from 3 h to 1 to 4 min per run while also being implementable with significantly less data. The model validation prediction errors of developed GAMs and ML models are generally below 5%; for model testing predictions, the ML models consistently outperform the regression equations in terms of root mean square errors. This new approach allows plant owners, operators, or potential investors to quickly access multiple battery configurations under different energy generation and market scenarios. This new revenue prediction method will therefore help reduce the barriers, and thereby promoting the deployment of battery hybridization with existing renewable energy sources.

13 HYDRO ENERGY↗

DOE OSTI2020

Fouling modeling and prediction approach for heat exchangers using deep learning

In this article, we develop a generalized and scalable statistical model for accurate prediction of fouling resistance using commonly measured parameters of industrial heat exchangers. This prediction model is based on deep learning where a scalable algorithmic architecture learns non-linear functional relationships between a set of target and predictor variables from large number of training samples. Here, the efficacy of this modeling approach is demonstrated for predicting fouling in an analytically modeled cross-flow heat exchanger, designed for waste heat recovery from flue-gas using room temperature water. The performance results of the trained models demonstrate that the mean absolute prediction errors are under 10 –4 KW –1 for flue-gas side, water side and overall fouling resistances. The coefficients of determination (R 2 ), which characterize the goodness of fit between the predictions and observed data, are over 99%. Even under varying levels of measurement noise in the inputs, we demonstrate that predictions over an ensemble of multiple neural networks achieves better accuracy and robustness to noise. We find that the proposed deep-learning fouling prediction framework learns to follow heat exchanger flow and heat transfer physics, which we confirm using locally interpretable model agnostic explanations around randomly selected operating points. Overall, we provide a robust algorithmic framework for fouling prediction that can be generalized and scaled to various types of industrial heat exchangers.

42 ENGINEERING↗

DOE OSTI2020

Approximating Trajectory Constraints With Machine Learning – Microgrid Islanding With Frequency Constraints

Here, we introduce deep earning aided constraint encoding to tackle the frequency-constraint microgrid scheduling problem. The nonlinear function between system operating condition and frequency nadir is approximated by using a neural network, which admits an exact mixed-integer formulation (MIP). This formulation is then integrated with the scheduling problem to encode the frequency constraint. With the stronger representation power of the neural network, the resulting commands can ensure adequate frequency response in a realistic setting in addition to islanding success. The proposed method is validated on a modified 33-node system. Successful islanding with a secure response is simulated under the scheduled commands using a detailed three-phase model in Simulink. The advantages of our model are particularly remarkable when the inertia emulation functions from wind turbine generators are considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Frost prediction using machine learning and deep neural network models

This study describes accurate, computationally efficient models that can be implemented for practical use in predicting frost events for point-scale agricultural applications. Frost damage in agriculture is a costly burden to farmers and global food security alike. Timely prediction of frost events is important to reduce the cost of agricultural frost damage and traditional numerical weather forecasts are often inaccurate at the field-scale in complex terrain. In this paper, we developed machine learning (ML) algorithms for the prediction of such frost events near Alcalde, NM at the point-scale. ML algorithms investigated include deep neural network, convolution neural networks, and random forest models at lead-times of 6–48 h. Our results show promising accuracy (6-h prediction RMSE = 1.53–1.72°C) for use in frost and minimum temperature prediction applications. Seasonal differences in model predictions resulted in a slight negative bias during Spring and Summer months and a positive bias in Fall and Winter months. Additionally, we tested the model transferability by continuing training and testing using data from sensors at a nearby farm. We calculated the feature importance of the random forest models and were able to determine which parameters provided the models with the most useful information for predictions. We determined that soil temperature is a key parameter in longer term predictions (>24 h), while other temperature related parameters provide the majority of information for shorter term predictions. The model error compared favorable to previous ML based frost studies and outperformed the physically based High Resolution Rapid Refresh forecasting system making our ML-models attractive for deployment toward real-time monitoring of frost events and damage at commercial farming operations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Adaptive Load Shedding for Grid Emergency Control via Deep Reinforcement Learning

Emergency control, typically such as under-voltage load shedding (UVLS), is broadly used to grapple with low voltage and voltage instability issues in real-world power systems under contingencies. However, existing emergency control schemes are rule-based and cannot be adaptively applied to uncertain and floating operating conditions. Here, we propose an adaptive UVLS algorithm for emergency control via deep reinforcement learning (DRL) and expert systems. We first construct dynamic components for picturing the power system operation as the environment. The transient voltage recovery criteria, which poses time-varying requirements to UVLS, is integrated into the states and reward function to advise the learning of deep neural networks. The proposed method has no tuning issue of coefficients in reward functions, and this issue was regarded as a deficiency in the existing DRL-based algorithms. Case studies illustrate that the proposed method outperforms the traditional UVLS relay in both the timeliness and efficacy for emergency control.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Graph learning for particle accelerator operations

Particle accelerators play a crucial role in scientific research, enabling the study of fundamental physics and materials science, as well as having important medical applications. This study proposes a novel graph learning approach to classify operational beamline configurations as good or bad. By considering the relationships among beamline elements, we transform data from components into a heterogeneous graph. We propose to learn from historical, unlabeled data via our self-supervised training strategy along with fine-tuning on a smaller, labeled dataset. Additionally, we extract a low-dimensional representation from each configuration that can be visualized in two dimensions. Leveraging our ability for classification, we map out regions of the low-dimensional latent space characterized by good and bad configurations, which in turn can provide valuable feedback to operators. This research demonstrates a paradigm shift in how complex, many-dimensional data from beamlines can be analyzed and leveraged for accelerator operations.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

A Neural Lyapunov Approach to Transient Stability Assessment in Interconnected Microgrids

We propose a neural Lyapunov approach to assessing transient stability in power electronic-interfaced microgrid interconnections. The problem of transient stability assessment is cast as one of learning a neural network-structured Lyapunov function in the state space. Based on the function learned, a security region is estimated for monitoring the security of interconnected microgrids in real-time operation. The efficacy of the approach is tested and validated in a grid-connected microgrid and a three-microgrid interconnection. A comparison study suggests that the proposed method can achieve a less conservative characterization of the security region, as compared with a conventional approach.

Huang, Tong↗

DOE OSTI2025

Towards robust surrogate models: Benchmarking machine learning approaches to expediting phase field simulations of brittle fracture

Data-driven approaches have the potential to make modeling complex, nonlinear physical phenomena significantly more computationally tractable. For example, computational modeling of fracture is a core challenge where machine learning techniques have the potential to provide a much needed speedup that would enable progress in areas such as multi-scale modeling and uncertainty quantification. Currently, phase field modeling (PFM) of fracture is one such approach that offers a convenient variational formulation to model crack nucleation, branching and propagation. To date, machine learning techniques have shown promise in approximating PFM simulations. While standard fracture benchmarks represent realistic scenarios frequently observed in practice, they typically do not provide sufficiently challenging tests for data-driven methods. Here, to address this gap, we introduce a challenging dataset based on PFM simulations designed to benchmark and advance ML methods for fracture modeling. This dataset includes three energy decomposition methods, two boundary conditions, and 1000 random initial crack configurations for a total of 6000 simulations. Each sample contains 100 time steps capturing the temporal evolution of the crack field. Alongside this dataset, we also implement and evaluate Physics Informed Neural Networks (PINN), Fourier Neural Operators (FNO), and UNet models as baselines, and explore the impact of ensembling strategies on prediction accuracy. With this combination of our dataset and baseline models drawn from the literature we aim to provide a standardized and challenging benchmark for evaluating machine learning approaches to solid mechanics. Our results highlight both the promise and limitations of popular current models, and demonstrate the utility of this dataset as a testbed for advancing machine learning in fracture mechanics research.

Benchmark dataset↗

DOE OSTI2026

Short-term electricity load forecasting: Application-driven evaluation of machine learning models across spatial and temporal scales

As we transition towards a decarbonized economy, the integration of variable renewable energy resources and new demands (e.g., electric vehicles, heat pumps) into the electricity grid places unprecedented pressure on grid operators to effectively anticipate and manage peak load. In this context, machine learning algorithms are proving to be indispensable for accurate short-term load forecasting, a crucial task to address these challenges. This study benchmarks 6 machine learning algorithms, including three neural networks and three tree-based algorithms, across various levels of spatial aggregation and time horizons (1, 4, 8, 24, and 48 h). The central contribution of this work is the comparison and analysis of load forecasting models not only based on statistical metrics, but also based on a novel error metric, which evaluates the cost implications of forecast errors for power system stakeholders. Results show that tree-based models outperform neural networks, based on statistical metrics, and yield less skewed error distributions for most spatial scales. However, through the lens of the novel error metric, neural networks are the more competitive choice, especially for forecast horizons that exceed 8 h. The study concludes with actionable recommendations to grid operators and highlights the need for the development of error metrics that link forecasting accuracy to operational costs. To promote transparency and open science, the datasets and Python code are open-sourced via a supplementary repository.

Houben, Nikolaus↗

DOE OSTI2023

Spatio-Temporal Deep Graph Network for Event Detection, Localization, and Classification in Cyber-Physical Electric Distribution System

This work proposes a deep graph learning framework to identify, locate, and classify power, cyber, and cyber power events at the distribution system level. The proposed algorithm jointly exploits spatial, temporal, and node-level cyber and physical data features. The developed graph neural network, together with a deep autoencoder, utilizes physical measurements from distribution level phasor measurement units and cyber data from communication network logs. The spatial structure of the synchrophasor measurements and network is incorporated through a weighted adjacency matrix. The temporal structure is incorporated by defining a spatial operation in the gated recurrent unit. This spatio-temporal learning element resides inside a power event detection, localization, and classification module that provides the degree of confidence for an event label. To accurately pinpoint the location of an event to the nearest bus equipped with a measurement unit, a combination of squared error and proximity score is utilized. Also included is a cyber event detection module that employs heteroskedasticity to analyze the significance of various cyber features during different types of attacks. Finally, a dual-bit cyber-power decision table determines the nature of the event. The proposed method is validated on two distribution systems modeled in OPAL-RT/Hypersim with limited phasor measurement units for different possible physical and cyber events. Further analyses include comparison with other state-of-the-art methods and validation in the presence of measurement noise. As a result, our method outperforms existing approaches and achieves an average detection accuracy of 97.97%, F1-score of 96.88%, precision of 96.53%, and recall of 98.57%.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Virtual sensing-enabled digital twin framework for real-time monitoring of nuclear systems leveraging deep neural operators

Abstract Real-time monitoring is a foundation of nuclear digital twin technology, crucial for detecting material degradation and maintaining nuclear system integrity. Traditional physical sensor systems face limitations, particularly in measuring critical parameters in hard-to-reach or harsh environments, often resulting in incomplete data coverage. Machine learning-driven virtual sensors offer a transformative solution by complementing physical sensors in monitoring critical degradation indicators. This paper introduces the use of Deep Operator Networks (DeepONet) to predict key thermal-hydraulic parameters in the hot leg of pressurized water reactor. DeepONet acts as a virtual sensor, mapping operational inputs to spatially distributed system behaviors without requiring frequent retraining. Our results show that DeepONet achieves low mean squared and Relative L2 error, making predictions 1400 times faster than traditional CFD simulations . These characteristics enable DeepONet to function as a real-time virtual sensor, synchronizing with the physical system to track degradation conditions and provide insights within the digital twin framework for nuclear systems.

Hossain, Raisa↗

DOE OSTI2023

Uncertainty quantification of a deep learning fuel property prediction model

Deep learning models are being widely used in the field of combustion. Given the black-box nature of typical neural network based models, uncertainty quantification (UQ) is critical to ensure the reliability of predictions as well as the training datasets, and for a principled quantification of noise and its various sources. Deep learning surrogate models for predicting properties of chemical compounds and mixtures have been recently shown to be promising for enabling data-driven fuel design and optimization, with the ultimate goal of improving efficiency and lowering emissions from combustion engines. In this study, UQ is performed for a multi-task deep learning model that simultaneously predicts the research octane number (RON), Motor Octane Number (MON), and Yield Sooting Index (YSI) of pure components and multicomponent blends. The deep learning model is comprised of three smaller networks: Extractor 1, Extractor 2, and Predictor, and a mixing operator. The molecular fingerprints of individual components are encoded via Extractor 1 and Extractor 2, the mixing operator generates fingerprints for mixtures/blends based on linear mixing operation, and the predictor maps the fingerprint to the target properties. Two different classes of UQ methods, Monte Carlo ensemble methods and Bayesian neural networks (BNNs), are employed for quantifying the epistemic uncertainty. Combinations of Bernoulli and Gaussian distributions with DropConnect and DropOut techniques are explored as ensemble methods. All the DropConnect, DropOut and Bayesian layers are applied to the predictor network. Aleatoric uncertainty is modeled by assuming that each data point has an independent uncertainty associated with it. The results of the UQ study are further analyzed to compare the performance of BNN and ensemble methods. Although this study is confined to UQ of fuel property prediction, the methodologies are applicable to other deep learning frameworks that are being widely used in the combustion community.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Development of a Machine-Learned Cruise Guide Indicator for Rotorcraft

This paper presents a machine-learned virtual cruise guide indicator (vCGI) for Chinook helicopters. Two temporal neural networks were trained and evaluated on measured data from 55 flight tests, one for the fore rotor and another for the aft rotor, to predict a vCGI value, which protects 23 components from fatigue damage during steady-state conditions. Three different classes of machine learning architectures were evaluated for prediction of the vCGI from time sequences: a temporal convolutional neural network with 1D dilated causal convolutions, a long short-term memory recurrent neural network, and an attention-based transformer architecture. The final average model accuracy on unseen flight data is currently greater than 93% for CGI values which could result in fatigue damage and 90% for normal operation CGI values. Model accuracy was improved through a series of advancements in:(1) selection of optimal training data using temporal collective variables and unsupervised learning, (2) dataset augmentation with maximum-entropy temporal collective variables, and (3) implementation of a mixture-of-experts classification- regression approach using an adversarial classification approach to assign maneuver labels. The results are presented for each advancement in model development along with lessons learned in training machine learning models on real- world, time-dependent rotorcraft data.

Boyer, Mathew↗

DOE OSTI2024

Accelerating cavity fault prediction using deep learning at Jefferson Laboratory

Abstract Accelerating cavities are an integral part of the continuous electron beam accelerator facility (CEBAF) at Jefferson Laboratory. When any of the over 400 cavities in CEBAF experiences a fault, it disrupts beam delivery to experimental user halls. In this study, we propose the use of a deep learning model to predict slowly developing cavity faults. By utilizing pre-fault signals, we train a long short-term memory-convolutional neural network binary classifier to distinguish between radio-frequency (RF) signals during normal operation and RF signals indicative of impending faults. We optimize the model by adjusting the fault confidence threshold and implementing a multiple consecutive window criterion to identify fault events, ensuring a low false positive rate. Results obtained from analysis of a real dataset collected from the accelerating cavities simulating a deployed scenario demonstrate the model’s ability to identify normal signals with 99.99% accuracy and correctly predict 80% of slowly developing faults. Notably, these achievements were achieved in the context of a highly imbalanced dataset, and fault predictions were made several hundred milliseconds before the onset of the fault. Anticipating faults enables preemptive measures to improve operational efficiency by preventing or mitigating their occurrence.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Neural chaos: A spectral stochastic neural operator

Building surrogate models for operators with uncertainty quantification capabilities is essential for many engineering applications where randomness–such as variability in material properties, boundary conditions, and initial conditions–is unavoidable. Polynomial Chaos Expansion (PCE) is widely recognized as a go-to method for constructing stochastic surrogates in both intrusive and non-intrusive ways, and it has recently been used in the context of operator learning. However, its application becomes challenging for complex or high-dimensional processes, as achieving accuracy requires higher-order polynomials, which can increase computational demand and/or the risk of overfitting. Furthermore, PCE requires specialized treatments to manage random variables that are not independent, and these treatments may be problem-dependent or may fail with increasing complexity. Here, in this work, we adopt the same formalism as the spectral expansion used in PCE; however, we replace the classical polynomial basis functions with neural network (NN) basis functions to leverage their expressivity. To achieve this, we propose an algorithm that identifies NN-parameterized basis functions in a purely data-driven manner, without any prior assumptions about the joint distribution of the random variables involved, whether independent or dependent, or about their marginal distributions. The proposed algorithm identifies each NN-parameterized basis function sequentially, ensuring they are orthogonal with respect to the data distribution. The basis functions are constructed directly on the joint stochastic variables without requiring a tensor product structure or assuming independence of the random variables. This approach may offer greater flexibility for complex stochastic models, while simplifying implementation compared to the tensor product structures typically used in PCE to handle random vectors. This is particularly advantageous given the current state of open-source packages, where building and training neural networks can be done with just a few lines of code and extensive community support. We demonstrate the effectiveness of the proposed scheme through several numerical examples of varying complexity and provide comparisons with classical PCE.

Polynomial chaos expansion↗

DOE OSTI2020

Deep neural network improves the estimation of polygenic risk scores for breast cancer

Polygenic risk scores (PRS) estimate the genetic risk of an individual for a complex disease based on many genetic variants across the whole genome. Here, we compared a series of computational models for estimation of breast cancer PRS. A deep neural network (DNN) was found to outperform alternative machine learning techniques and established statistical algorithms, including BLUP, BayesA, and LDpred. In the test cohort with 50% prevalence, the Area Under the receiver operating characteristic Curve (AUC) were 67.4% for DNN, 64.2% for BLUP, 64.5% for BayesA, and 62.4% for LDpred. BLUP, BayesA, and LPpred all generated PRS that followed a normal distribution in the case population. However, the PRS generated by DNN in the case population followed a bimodal distribution composed of two normal distributions with distinctly different means. This suggests that DNN was able to separate the case population into a high-genetic-risk case subpopulation with an average PRS significantly higher than the control population and a normal-genetic-risk case subpopulation with an average PRS similar to the control population. This allowed DNN to achieve 18.8% recall at 90% precision in the test cohort with 50% prevalence, which can be extrapolated to 65.4% recall at 20% precision in a general population with 12% prevalence. Interpretation of the DNN model identified salient variants that were assigned insignificant p values by association studies, but were important for DNN prediction. These variants may be associated with the phenotype through nonlinear relationships.

59 BASIC BIOLOGICAL SCIENCES↗