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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 OSTI2026

Machine learning for seismic low-frequency extrapolation

The cycle-skipping problem that plagues full waveform inversion (FWI) can be at least partially mitigated if low frequencies (which encode the kinematics of wave propagation in seismic data) are recorded. However, seismic sources and receivers are band-limited, so seismic data does not generally include signals down to 0 Hz. To improve our ability to solve the seismic inverse problem, one can synthesize this missing low-frequency (LF) content from the recorded high-frequency (HF) data using machine learning (ML) models. Deep learning models such as convolutional neural networks (CNNs) demonstrate impressive ability to perform low frequency extrapolation. However, such models require powerful hardware (GPU machines) and careful training. We assess the extrapolation capabilities of three different ML models that do not require GPU machines, namely, random forest, Gaussian process regression and gradient boosting, on both synthetic and real data. Experimental results on two synthetic data sets (generated from a low velocity lens embedded in a homogeneous medium, and the Marmousi model) demonstrate that FWI applied to the extrapolated data consistently improves inversion accuracy relative to FWI applied to the original data sets that do not contain low frequencies. Application of low-frequency extrapolation to real data from the Northwest Shelf of Australia demonstrates that tree-based ML models such as gradient boosting can outperform CNNs in terms of both accuracy and computational cost on non-GPU architectures.

58 GEOSCIENCES↗

DOE OSTI2023

CCSI Toolset 3.19 Release

CCSI Toolset 3.19 Release Highlights A gradient generation tool was developed to support GENN models in FOQUS. Certain machine learning tools train gradient-enhanced neural network (GENN) models which can be more accurate for complex datasets given a priori knowledge of model derivatives. However, the derivatives must be known beforehand and are not often available for process data. This tool automatically predicts the gradients for a training dataset in a form usable by common GENN trainers, such as Surrogate Modeling Toolbox. Support was added for Surrogate Modeling Toolbox GENN models in FOQUS, including updates to the run methods, node properties, test framework, documentation and optional dependencies list. Users can train/save Surrogate Modeling Toolbox gradient-enhanced neural network (GENN) models with custom objects and produce .pkl files compatible with the Machine Learning/Artificial Intelligence Plugin in FOQUS. A simpler implementation of the ordering algorithm in the Sequential Design of Experiments (SDOE) module was included. The SDOE examples documentation was updated. The Optimality-Based Design of Experiments was updated to improve the error handling when the results are None.

AS↗

DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Efficient Optimization of Energy Recovery From Geothermal Reservoirs With Recurrent Neural Network Predictive Models

Improving the long-term energy production performance of geothermal reservoirs can be accomplished by optimizing field development and management plans. Reliable prediction models, however, are needed to evaluate and optimize the performance of the underlying reservoirs under various operation and development strategies. In traditional frameworks, physics-based simulation models are used to predict the energy production performance of geothermal reservoirs. However, detailed simulation models are not trivial to construct, require a reliable description of the reservoir conditions and properties, and entail high computational complexity. Data-driven predictive models can offer an efficient alternative for use in optimization workflows. This paper presents an optimization framework for net power generation in geothermal reservoirs using a variant of the recurrent neural network (RNN) as a data-driven predictive model. The RNN architecture is developed and trained to replace the simulation model for computationally efficient prediction of the objective function and its gradients with respect to the well control variables. The net power generation performance of the field is optimized by automatically adjusting the mass flow rate of production and injection wells over 12 years, using a gradient-based local search algorithm. Two field-scale examples are presented to investigate the performance of the developed data-driven prediction and optimization framework. Furthermore, the prediction and optimization results from the RNN model are evaluated through comparison with the results obtained by using a numerical simulation model of a real geothermal reservoir.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Aftershock Identification Using a Paired Neural Network Applied to Constructed Data

This report is intended to detail the findings of our investigation of the applicability of machine learning to the task of aftershock identification. The ability to automatically identify nuisance aftershock events to reduce analyst workload when searching for events of interest is an important step in improving nuclear monitoring capabilities and while waveform cross - correlation methods have proven successful, they have limitations (e.g., difficulties with spike artifacts, multiple aftershocks in the same window) that machine learning may be able to overcome. Here we apply a Paired Neural Network (PNN) to a dataset consisting of real, high quality signals added to real seismic noises in order to work with controlled, labeled data and establish a baseline of the PNN's capability to identify aftershocks. We compare to waveform cross - correlation and find that the PNN performs well, outperforming waveform cross - correlation when classifying similar waveform pairs, i.e., aftershocks.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Adaptive hyperparameter updating for training restricted Boltzmann machines on quantum annealers

Restricted Boltzmann Machines (RBMs) have been proposed for developing neural networks for a variety of unsupervised machine learning applications such as image recognition, drug discovery, and materials design. The Boltzmann probability distribution is used as a model to identify network parameters by optimizing the likelihood of predicting an output given hidden states trained on available data. Training such networks often requires sampling over a large probability space that must be approximated during gradient based optimization. Quantum annealing has been proposed as a means to search this space more efficiently which has been experimentally investigated on D-Wave hardware. D-Wave implementation requires selection of an effective inverse temperature or hyperparameter (β) within the Boltzmann distribution which can strongly influence optimization. Here, we show how this parameter can be estimated as a hyperparameter applied to D-Wave hardware during neural network training by maximizing the likelihood or minimizing the Shannon entropy. We find both methods improve training RBMs based upon D-Wave hardware experimental validation on an image recognition problem. Neural network image reconstruction errors are evaluated using Bayesian uncertainty analysis which illustrate more than an order magnitude lower image reconstruction error using the maximum likelihood over manually optimizing the hyperparameter. The maximum likelihood method is also shown to out-perform minimizing the Shannon entropy for image reconstruction.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Machine learning–based extreme event attribution

The observed increase in extreme weather has prompted recent methodological advances in extreme event attribution. We propose a machine learning–based approach that uses convolutional neural networks to create dynamically consistent counterfactual versions of historical extreme events under different levels of global mean temperature (GMT). We apply this technique to one recent extreme heat event (southcentral North America 2023) and several historical events that have been previously analyzed using established attribution methods. We estimate that temperatures during the southcentral North America event were 1.18° to 1.42°C warmer because of global warming and that similar events will occur 0.14 to 0.60 times per year at 2.0°C above preindustrial levels of GMT. Additionally, we find that the learned relationships between daily temperature and GMT are influenced by the seasonality of the forced temperature response and the daily meteorological conditions. Our results broadly agree with other attribution techniques, suggesting that machine learning can be used to perform rapid, low-cost attribution of extreme events.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Quantum optimal control of superconducting qubits based on machine-learning characterization

Implementing fast and high-fidelity quantum operations using open-loop quantum optimal control relies on having an accurate model of the quantum dynamics. Any deviations between this model and the complete dynamics of the device, such as the presence of spurious modes or pulse distortions, can degrade the performance of optimal controls in practice. Here, we propose an experimentally simple approach to realize optimal quantum controls tailored to the device parameters and environment while specifically characterizing this quantum system. Concretely, we use physics-inspired machine learning to infer an accurate model of the dynamics from experimentally available data and then optimize our experimental controls on this trained model. We show the power and feasibility of this approach by optimizing arbitrary single-qubit operations in detailed numerical simulations of a superconducting transmon qubit. Furthermore, we demonstrate that this framework produces an accurate description of the device dynamics under arbitrary controls, together with the precise pulses achieving arbitrary single-qubit gates with a high fidelity of ∼99.99%.

Artificial neural networks↗

DOE OSTI2021

Turbulent field fluctuations in gyrokinetic and fluid plasmas

A key uncertainty in the design and development of magnetic confinement fusion energy reactors is predicting edge plasma turbulence. An essential step in overcoming this uncertainty is the validation in accuracy of reduced turbulent transport models. Drift-reduced Braginskii two-fluid theory is one such set of reduced equations that has for decades simulated boundary plasmas in experiment, but significant questions exist regarding its predictive ability. To this end, using a novel physics-informed deep learning framework, we demonstrate the first ever direct quantitative comparisons of turbulent field fluctuations between electrostatic two-fluid theory and electromagnetic gyrokinetic modeling with good overall agreement found in magnetized helical plasmas at low normalized pressure. This framework presents a new technique for the numerical validation and discovery of reduced global plasma turbulence models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

A workflow for segmenting soil and plant X-ray computed tomography images with deep learning in Google’s Colaboratory

X-ray micro-computed tomography (X-ray μCT) has enabled the characterization of the properties and processes that take place in plants and soils at the micron scale. Despite the widespread use of this advanced technique, major limitations in both hardware and software limit the speed and accuracy of image processing and data analysis. Recent advances in machine learning, specifically the application of convolutional neural networks to image analysis, have enabled rapid and accurate segmentation of image data. Yet, challenges remain in applying convolutional neural networks to the analysis of environmentally and agriculturally relevant images. Specifically, there is a disconnect between the computer scientists and engineers, who build these AI/ML tools, and the potential end users in agricultural research, who may be unsure of how to apply these tools in their work. Additionally, the computing resources required for training and applying deep learning models are unique, more common to computer gaming systems or graphics design work, than to traditional computational systems. To navigate these challenges, we developed a modular workflow for applying convolutional neural networks to X-ray μCT images, using low-cost resources in Google’s Colaboratory web application. Here we present the results of the workflow, illustrating how parameters can be optimized to achieve best results using example scans from walnut leaves, almond flower buds, and a soil aggregate. We expect that this framework will accelerate the adoption and use of emerging deep learning techniques within the plant and soil sciences.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Temporally-consistent koopman autoencoders for forecasting dynamical systems

Absence of sufficiently high-quality data often poses a key challenge in data-driven modeling of high-dimensional spatio-temporal dynamical systems. Koopman Autoencoders (KAEs) harness the expressivity of deep neural networks (DNNs), the dimension reduction capabilities of autoencoders, and the spectral properties of the Koopman operator to learn a reduced-order feature space with simpler, linear dynamics. However, the effectiveness of KAEs is hindered by limited and noisy training datasets, leading to poor generalizability. To address this, we introduce the Temporally-Consistent Koopman Autoencoder (tcKAE), designed to generate accurate long-term predictions even with limited and noisy training data. This is achieved through a consistency regularization term that enforces prediction coherence across different time steps, thus enhancing the robustness and generalizability of tcKAE over existing models. We provide analytical justification for this approach based on Koopman spectral theory and empirically demonstrate tcKAE’s superior performance over state-of-the-art KAE models across a variety of test cases, including simple pendulum oscillations, kinetic plasma, and fluid flow data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Elucidating proximity magnetism through polarized neutron reflectometry and machine learning

Polarized neutron reflectometry is a powerful technique to interrogate the structures of multilayered magnetic materials with depth sensitivity and nanometer resolution. However, reflectometry profiles often inhabit a complicated objective function landscape using traditional fitting methods, posing a significant challenge for parameter retrieval. In this work, we develop a data-driven framework to recover the sample parameters from polarized neutron reflectometry data with minimal user intervention. We train a variational autoencoder to map reflectometry profiles with moderate experimental noise to an interpretable, low-dimensional space from which sample parameters can be extracted with high resolution. We apply our method to recover the scattering length density profiles of the topological insulator–ferromagnetic insulator heterostructure Bi2Se3/EuS exhibiting proximity magnetism in good agreement with the results of conventional fitting. We further analyze a more challenging reflectometry profile of the topological insulator–antiferromagnet heterostructure (Bi,Sb)2Te3/Cr2O3 and identify possible interfacial proximity magnetism in this material. We anticipate that the framework developed here can be applied to resolve hidden interfacial phenomena in a broad range of layered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have used strings, fingerprints, global features and simple molecular graphs that are inherently information-sparse representations. However, as the complexity of prediction tasks increases, the molecular representation needs to encode higher fidelity information. This work introduces a new approach to infusing quantum-chemical-rich information into molecular graphs via stereoelectronic effects, enhancing expressivity and interpretability. Learning to predict the stereoelectronics-infused representation with a tailored double graph neural network workflow enables its application to any downstream molecular machine learning task without expensive quantum-chemical calculations. We show that the explicit addition of stereoelectronic information substantially improves the performance of message-passing two-dimensional machine learning models for molecular property prediction. We show that the learned representations trained on small molecules can accurately extrapolate to much larger molecular structures, yielding chemical insight into orbital interactions for previously intractable systems, such as entire proteins, opening new avenues of molecular design. Finally, we have developed a web application (simg.cheme.cmu.edu) where users can rapidly explore stereoelectronic information for their own molecular systems.

Boiko, Daniil A↗

DOE OSTI2023

Graph neural networks for detecting anomalies in scientific workflows

Identifying and addressing anomalies in complex, distributed systems can be challenging for reliable execution of scientific workflows. We model these workflows as directed acyclic graphs (DAGs), where the nodes and edges of the DAGs represent jobs and their dependencies, respectively. We develop graph neural networks (GNNs) to learn patterns in the DAGs and to detect anomalies at the node (job) and graph (workflow) levels. We investigate workflow-specific GNN models that are trained on a particular workflow and workflow-agnostic GNN models that are trained across the workflows. Our GNN models, which incorporate both individual job features and topological information from the workflow, show improved accuracy and efficiency compared to conventional learning methods for detecting anomalies. While joint trained with multiple scientific workflows, our GNN models reached an accuracy more than 80% for workflow level and 75% for job level anomalies. In addition, we illustrate the importance of hyperparameter tuning method in our study that can significantly improve the metric(s) measure of evaluating the GNN models. Finally, we integrate explainable GNN methods to provide insights on job features in the workflow that cause an anomaly.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A Review of Physics-Informed Machine Learning in Fluid Mechanics

Physics-informed machine-learning (PIML) enables the integration of domain knowledge with machine learning (ML) algorithms, which results in higher data efficiency and more stable predictions. This provides opportunities for augmenting—and even replacing—high-fidelity numerical simulations of complex turbulent flows, which are often expensive due to the requirement of high temporal and spatial resolution. In this review, we (i) provide an introduction and historical perspective of ML methods, in particular neural networks (NN), (ii) examine existing PIML applications to fluid mechanics problems, especially in complex high Reynolds number flows, (iii) demonstrate the utility of PIML techniques through a case study, and (iv) discuss the challenges and opportunities of developing PIML for fluid mechanics.

42 ENGINEERING↗

DOE OSTI2022

Machine Learning Techniques for Pile-Up Rejection in Cryogenic Calorimeters

CUORE Upgrade with Particle IDentification (CUPID) is a foreseen ton-scale array of Li 2 MoO 4 (LMO) cryogenic calorimeters with double readout of heat and light signals. Its scientific goal is to fully explore the inverted hierarchy of neutrino masses in the search for neutrinoless double beta decay of 100 Mo. Pile-up of standard double beta decay of the candidate isotope is a relevant background. We generate pile-up heat events via injection of Joule heater pulses with a programmable waveform generator in a small array of LMO crystals operated underground in the Laboratori Nazionali del Gran Sasso, Italy. This allows to label pile-up pulses and control both time difference and underlying amplitudes of individual heat pulses in the data. We present the performance of supervised learning classifiers on data and the attained pile-up rejection efficiency.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

A machine learning photon detection algorithm for coherent x-ray ultrafast fluctuation analysis

X-ray free electron laser experiments have brought unique capabilities and opened new directions in research, such as creating new states of matter or directly measuring atomic motion. One such area is the ability to use finely spaced sets of coherent x-ray pulses to be compared after scattering from a dynamic system at different times. This enables the study of fluctuations in many-body quantum systems at the level of the ultrafast pulse durations, but this method has been limited to a select number of examples and required complex and advanced analytical tools. By applying a new methodology to this problem, we have made qualitative advances in three separate areas that will likely also find application to new fields. As compared to the “droplet-type” models, which typically are used to estimate the photon distributions on pixelated detectors to obtain the coherent x-ray speckle patterns, our algorithm achieves an order of magnitude speedup on CPU hardware and two orders of magnitude improvement on GPU hardware. We also find that it retains accuracy in low-contrast conditions, which is the typical regime for many experiments in structural dynamics. Finally, it can predict photon distributions in high average-intensity applications, a regime which up until now has not been accessible. Our artificial intelligence-assisted algorithm will enable a wider adoption of x-ray coherence spectroscopies, by both automating previously challenging analyses and enabling new experiments that were not otherwise feasible without the developments described in this work.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Multi-Level Structural Damage Characterization Using Sparse Acoustic Sensor Networks and Knowledge Transferred Deep Learning

Standard structural health monitoring techniques face well-known difficulties for comprehensive defect diagnosis in real-world structures that have structural, material, or geometric complexity. This motivates the exploration of machine-learning-based structural health monitoring methods in complex structures. However, creating sufficient training data sets with various defects is an ongoing challenge for data-driven machine (deep) learning algorithms. The ability to transfer the knowledge of a trained neural network from one component to another or to other sections of the same component would drastically reduce the required training data set. Also, it would facilitate computationally inexpensive machine learning based inspection systems. In this work, a machine-learning-based multi-level damage characterization is demonstrated with the ability to transfer trained knowledge within the sparse sensor network. A novel network spatial assistance and an adaptive convolution technique are proposed for efficient knowledge transfer within the deep learning algorithm. Proposed structural health monitoring method is experimentally evaluated on an aluminum plate with artificially induced defects. It was observed that the method improves the performance of knowledge transferred damage characterization by 50% during localization and 24% during severity assessment. Further, experiments using time windows with and without multiple edge reflections are studied. Results reveal that multiply scattered waves contain rich and deterministic defect signatures that can be mined using deep learning neural networks, improving the accuracy of both identification and quantification. In the case of a fixed sensor network, using multiply scattered waves shows 100% prediction accuracy at all levels of damage characterization.

36 MATERIALS SCIENCE↗