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

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Designing observables for measurements with deep learning

Many analyses in particle and nuclear physics use simulations to infer fundamental, effective, or phenomenological parameters of the underlying physics models. When the inference is performed with unfolded cross sections, the observables are designed using physics intuition and heuristics. We propose to design targeted observables with machine learning. Unfolded, differential cross sections in a neural network output contain the most information about parameters of interest and can be well-measured by construction. The networks are trained using a custom loss function that rewards outputs that are sensitive to the parameter(s) of interest while simultaneously penalizing outputs that are different between particle-level and detector-level (to minimize detector distortions). We demonstrate this idea in simulation using two physics models for inclusive measurements in deep inelastic scattering. We find that the new approach is more sensitive than classical observables at distinguishing the two models and also has a reduced unfolding uncertainty due to the reduced detector distortions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2018

Quantum Machine Learning

Quantum computing promises an unprecedented ability to solve intractable problems by harnessing quantum mechanical effects such as tunneling, superposition, and entanglement. The Quantum Artificial Intelligence Laboratory (QuAIL) at NASA Ames Research Center is the space agency's primary facility for conducting research and development in quantum information sciences. QuAIL conducts fundamental research in quantum physics but also explores how best to exploit and apply this disruptive technology to enable NASA missions in aeronautics, Earth and space sciences, and space exploration. At the same time, machine learning has become a major focus in computer science and captured the imagination of the public as a panacea to myriad big data problems. In this talk, we will discuss how classical machine learning can take advantage of quantum computing to significantly improve its effectiveness. Although we illustrate this concept on a quantum annealer, other quantum platforms could be used as well. If explored fully and implemented efficiently, quantum machine learning could greatly accelerate a wide range of tasks leading to new technologies and discoveries that will significantly change the way we solve real-world problems.

Biswas, Rupak↗
DOE OSTI2020

SO(3)-invariance of informed-graph-based deep neural network for anisotropic elastoplastic materials

This work examines the frame-invariance (and the lack thereof) exhibited in simulated anisotropic elasto-plastic responses generated from supervised machine learning of classical multi-layer and informed-graph-based neural networks, and proposes different remedies to fix this drawback. The inherent hierarchical relations among physical quantities and state variables in an elasto-plasticity model are first represented as informed, directed graphs, where three variations of the graph are tested. While feed-forward neural networks are used to train path-independent constitutive relations (e.g., elasticity), recurrent neural networks are used to replicate responses that depends on the deformation history, i.e. or path dependent. In dealing with the objectivity deficiency, we use the spectral form to represent tensors and, subsequently, three metrics, the Euclidean distance between the Euler Angles, the distance from the identity matrix, and geodesic on the unit sphere in Lie algebra, can be employed to constitute objective functions for the supervised machine learning. In this, the aim is to minimize the measured distance between the true and the predicted 3D rotation entities. Following this, we conduct numerical experiments on how these metrics, which are theoretically equivalent, may lead to differences in the efficiency of the supervised machine learning as well as the accuracy and robustness of the resultant models. Neural network models trained with tensors represented in component form for a given Cartesian coordinate system are used as a benchmark. Our numerical tests show that, even given the same amount of information and data, the quality of the anisotropic elasto-plasticity model is highly sensitive to the way tensors are represented and measured. The results reveal that using a loss function based on geodesic on the unit sphere in Lie algebra together with an informed, directed graph yield significantly more accurate rotation prediction than the other tested approaches.

42 ENGINEERING↗
DOE OSTI2023

Uncertainty quantification in scientific machine learning: Methods, metrics, and comparisons

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with traditional methods. However, quantifying errors and uncertainties in NN-based inference is more complicated than in traditional methods. This is because in addition to aleatoric uncertainty associated with noisy data, there is also uncertainty due to limited data, but also due to NN hyperparameters, overparametrization, optimization and sampling errors as well as model misspecification. Although there are some recent works on uncertainty quantification (UQ) in NNs, there is no systematic investigation of suitable methods towards quantifying the total uncertainty effectively and efficiently even for function approximation, and there is even less work on solving partial differential equations and learning operator mappings between infinite-dimensional function spaces using NNs. In this work, we present a comprehensive framework that includes uncertainty modeling, new and existing solution methods, as well as evaluation metrics and post-hoc improvement approaches. Further, to demonstrate the applicability and reliability of our framework, we present an extensive comparative study in which various methods are tested on prototype problems, including problems with mixed input-output data, and stochastic problems in high dimensions. In the Appendix, we include a comprehensive description of all the UQ methods employed. Further, to help facilitate the deployment of UQ in Scientific Machine Learning research and practice, we present and develop in [1] an open-source Python library (github.com/Crunch-UQ4MI/neuraluq), termed NeuralUQ, that is accompanied by an educational tutorial and additional computational experiments.

11 physics-informed neural networks↗
DOE OSTI2023

Uncertainty-aware photovoltaic generation estimation through fusion of physics with harmonics information using Bayesian neural networks

We develop an aggregate photovoltaic generation estimation methodology that uses diverse inputs and can reason on its current input-dependent predictive uncertainty. Named PVPHEst, for PhotoVoltaic Physics- & Harmonics-driven Estimator, the resulting tool is intelligently weighing and fusing information carried by the output of physics models, harmonics, and line sensors, using Bayesian neural networks and related techniques aimed at solving machine learning problems with intrinsic uncertainty quantification. As each of the three input classes carries heterogeneous information that only sheds light on one facet of the estimation problem but its value can diminish in the face of diverse grid phenomena, PV-PHEst with its estimation and uncertainty reasoning capabilities perform a nontrivial and potentially mission-critical task of value to grid operators.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Trainability of Dissipative Perceptron-Based Quantum Neural Networks

Several architectures have been proposed for quantum neural networks (QNNs), with the goal of efficiently performing machine learning tasks on quantum data. Rigorous scaling results are urgently needed for specific QNN constructions to understand which, if any, will be trainable at a large scale. Here, we analyze the gradient scaling (and hence the trainability) for a recently proposed architecture that we call dissipative QNNs (DQNNs), where the input qubits of each layer are discarded at the layer’s output. We find that DQNNs can exhibit barren plateaus, i.e., gradients that vanish exponentially in the number of qubits. Moreover, we provide quantitative bounds on the scaling of the gradient for DQNNs under different conditions, such as different cost functions and circuit depths, and show that trainability is not always guaranteed. Here our work represents the first rigorous analysis of the scalability of a perceptron-based QNN.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Learning thermodynamically constrained equations of state with uncertainty

Numerical simulations of high energy-density experiments require equation of state (EOS) models that relate a material’s thermodynamic state variables—specifically pressure, volume/density, energy, and temperature. EOS models are typically constructed using a semi-empirical parametric methodology, which assumes a physics-informed functional form with many tunable parameters calibrated using experimental/simulation data. Since there are inherent uncertainties in the calibration data (parametric uncertainty) and the assumed functional EOS form (model uncertainty), it is essential to perform uncertainty quantification (UQ) to improve confidence in EOS predictions. Model uncertainty is challenging for UQ studies since it requires exploring the space of all possible physically consistent functional forms. Thus, it is often neglected in favor of parametric uncertainty, which is easier to quantify without violating thermodynamic laws. This work presents a data-driven machine learning approach to constructing EOS models that naturally captures model uncertainty while satisfying the necessary thermodynamic consistency and stability constraints. We propose a novel framework based on physics-informed Gaussian process regression (GPR) that automatically captures total uncertainty in the EOS and can be jointly trained on both simulation and experimental data sources. A GPR model for the shock Hugoniot is derived, and its uncertainties are quantified using the proposed framework. We apply the proposed model to learn the EOS for the diamond solid state of carbon using both density functional theory data and experimental shock Hugoniot data to train the model and show that the prediction uncertainty is reduced by considering thermodynamic constraints.

Sharma, Himanshu (ORCID:000900050235718X)↗
DOE OSTI2024

Theory for Equivariant Quantum Neural Networks

Quantum neural network architectures that have little to no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by creating models encoding the symmetries of the learning task. This is materialized through the usage of equivariant neural networks the action of which commutes with that of the symmetry. In this work, we import these ideas to the quantum realm by presenting a comprehensive theoretical framework to design equivariant quantum neural networks (EQNNs) for essentially any relevant symmetry group. We develop multiple methods to construct equivariant layers for EQNNs and analyze their advantages and drawbacks. Our methods can find unitary or general equivariant quantum channels efficiently even when the symmetry group is exponentially large or continuous. As a special implementation, we show how standard quantum convolutional neural networks (QCNNs) can be generalized to group-equivariant QCNNs where both the convolution and pooling layers are equivariant to the symmetry group. We then numerically demonstrate the effectiveness of a S U ( 2 ) -equivariant QCNN over symmetry-agnostic QCNN on a classification task of phases of matter in the bond-alternating Heisenberg model. Our framework can be readily applied to virtually all areas of quantum machine learning. Lastly, we discuss about how symmetry-informed models such as EQNNs provide hopes to alleviate central challenges such as barren plateaus, poor local minima, and sample complexity. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗
DOE OSTI2021

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. In this work, we develop a workflow based on a machine-learning-based analysis of scanning tunneling microscopy images to reconstruct the atomic and adatom positions, and a Bayesian optimization procedure to minimize statistical distance between the chosen physical models and experimental observations. We optimize the parameters of a 2- and 3-parameter Ising model describing surface ordering and use the derived generative model to make predictions across the parameter space. For concentration dependence, we compare the predicted morphologies at different adatom concentrations with the dissimilar regions on the sample surfaces that serendipitously had different adatom concentrations. The proposed workflow can be used to reconstruct the thermodynamic models and associated uncertainties from the experimental observations of materials microstructures. The code used in the manuscript is available at https://github.com/saimani5/Adatom_interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Uncovering Where Compensating Errors Could Hide in ENDF/B-VIII.0

Unconstrained physics spaces between two or more nuclear data observables in a library occur when their values can be simultaneously adjusted without violating the uncertainties in either differential information or simulations of relevant integral experiments. Differential data are often too imprecise to fully bound all nuclear data observables of interest for application simulations. Integral data are simulated with combinations of nuclear data so that an error in one observable may be hidden by a counterbalancing error in another. In this manner compensating errors may lurk within nuclear data libraries and these errors have the potential to undermine the predictive power of neutron transport simulations, particularly in situations where there is no conclusive validation experiment that resembles the application of interest. The EUCLID project (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) developed a preliminary workflow to identify these unconstrained physics spaces by bringing together results from a large collection of integral experiments with their simulated counter-parts as well as differential information that have a one-to-one correspondence to nuclear data. This wealth of information is processed by machine learning tools for subsequent refinement by human experts. Here, we show how the EUCLID work-flow is executed by applying it first to 239 Pu and then to 9 Be nuclear data in ENDF/B-VIII.0.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Uncovering Where Compensating Errors Could Hide in ENDF/B-VIII.0

Unconstrained physics spaces between two or more nuclear data observables in a library occur when their values can be simultaneously adjusted without violating the uncertainties in either differential information or simulations of relevant integral experiments. Differential data are often too imprecise to fully bound all nuclear data observables of interest for application simulations. Integral data are simulated with combinations of nuclear data so that an error in one observable may be hidden by a counterbalancing error in another. In this manner compensating errors may lurk within nuclear data libraries and these errors have the potential to undermine the predictive power of neutron transport simulations, particularly in situations where there is no conclusive validation experiment that resembles the application of interest. The EUCLID project (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) developed a preliminary workflow to identify these unconstrained physics spaces by bringing together results from a large collection of integral experiments with their simulated counter-parts as well as differential information that have a one-to-one correspondence to nuclear data. This wealth of information is processed by machine learning tools for subsequent refinement by human experts. Here, we show how the EUCLID work-flow is executed by applying it first to 239 Pu and then to 9 Be nuclear data in ENDF/B-VIII.0.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Monitoring Fracture Saturation With Internal Seismic Sources and Twin Neural Networks

Seismic coda-wave analysis is a well-developed method for detecting subtle physical changes in complex media by measuring arrival times in the late-arriving energy from multiply scattered or reflected waves. However, a challenge arises when multiply scattered waves are not sufficiently separated in time from the direct arrivals to provide a clear coda wave train. Additional complications for monitoring changes in fracture systems arise when the signals originate from unsynchronized internal sources, such as natural or induced seismicity, from acoustic emission, or from transportable intra-fracture sources (chattering dust), that generate uncontrolled signals that vary in arrival time, amplitude and frequency content. Here, we use a twin neural network (TNN also known as a Siamese neural network) for dimensionality reduction to analyze signals from chattering dust to classify the fluid saturation state of a synthetic fracture system. The TNN with shared weights generates a low-dimensional representation of the data input by minimizing contrastive loss, serving as the input to a multiclass classifier that accurately classifies whether multiple fractures in a fracture system are fully saturated or partially saturated, or whether a change in saturation has occurred in different fractures in the system. Furthermore, these results show that information buried in unresolved codas from uncontrolled sources can be extracted using machine learning to monitor the evolution of fracture systems caused by physical and chemical processes even when the scattered and direct wave fields overlap.

58 GEOSCIENCES↗
DOE OSTI2022

Data for Monitoring Fracture Saturation with Internal Transportable Seismic Sources and Twin Neural Networks

Seismic coda-wave analysis is a well-developed method for detecting subtle physical changes in complex media by measuring arrival times in the late-arriving energy from multiply-scattered or reflected waves. However, a challenge arises when multiply-scattered waves are not sufficiently separated in time from the direct arrivals to provide a clear coda wave train. Additional complications for monitoring changes in fracture systems arise when the signals originate from unsynchronized internal sources, such as natural induced seismicity, from acoustic emission, or from transportable intra-fracture sources (chattering dust), that generate uncontrolled signals that vary in arrival time, amplitude and frequency content. Here, we use a twin neural network (also known as a Siamese neural network) for dimensionality reduction to analyze signals from chattering dust to classify the fluid saturation state of a synthetic fracture system. The twin neural network with shared weights generates a low-dimensional representation of the data input by minimizing contrastive loss, serving as the input to a multiclass classifier that accurately classifies whether multiple fractures in a fracture system are fully saturated or partially saturated, or whether a change in saturation has occurred in different fractures in the system. These results show that information buried in unresolved codas from uncontrolled sources can be extracted using machine learning to monitor the evolution of fracture systems caused by physical and chemical processes even when the scattered and direct wave fields overlap.

58 GEOSCIENCES↗
NASA NTRS2022

Sustainable Aviation Operations and the Role of Information Technology and Data Science: Background, Current Status and Future Directions

This paper reviews the achievements of the international community towards environmentally friendly aviation operations, also referred to as Sustainable Aviation Operations in the last 25 years and the aspirations and goals to limit the impact of aviation and climate in the future. The framework for achieving global progress is provided by the International Civil Aviation Organization. NASA and FAA supported research and development to advance ATM concepts, and implemented the technology, concepts, and procedures that were responsible for creating fuel efficient flights. Historically aviation operations have been analyzed using physics-based models and provide information for making operational decisions. Future developments in aviation operations require new concepts, procedure, modeling, and analysis techniques. There is an increasing interest in applying methods based on Machine Learning Techniques to problems in Air Traffic Management. Aviation operations involving many decision makers, multiple objectives, poor or unavailable physics-based models and the availability of a rich historical database provide opportunities to exploit the richness of data-driven methods. The promises and challenges in applying Machine Learning Techniques to Air Traffic Management are discussed in the paper along with the testing and trustworthiness required for adoption of the techniques in operations.

Sustainable Aviation, Data Science, Machine Learni↗
NASA NTRS2022

Sustainable Aviation Operations and the Role of Information Technology and Data Science: Background, Current Status and Future Directions

This paper reviews the achievements of the international community towards environmentally friendly aviation operations, also referred to as Sustainable Aviation Operations in the last 25 years and the aspirations and goals to limit the impact of aviation and climate in the future. The framework for achieving global progress is provided by the International Civil Aviation Organization. NASA and FAA supported research and development to advance ATM concepts, and implemented the technology, concepts, and procedures that were responsible for creating fuel efficient flights. Historically aviation operations have been analyzed using physics-based models and provide information for making operational decisions. Future developments in aviation operations require new concepts, procedure, modeling, and analysis techniques. There is an increasing interest in applying methods based on Machine Learning Techniques to problems in Air Traffic Management. Aviation operations involving many decision makers, multiple objectives, poor or unavailable physics-based models and the availability of a rich historical database provide opportunities to exploit the richness of data-driven methods. The promises and challenges in applying Machine Learning Techniques to Air Traffic Management are discussed in the paper along with the testing and trustworthiness required for adoption of the techniques in operations.

Sustainable Aviation, Data Science, Machine Learni↗
DOE OSTI2024

Constraining the Higgs potential with neural simulation-based inference for di-Higgs production

Determining the form of the Higgs potential is one of the most exciting challenges of modern particle physics. Higgs pair production directly probes the Higgs self-coupling and should be observed in the near future at the High-Luminosity LHC. We explore how to improve the sensitivity to physics beyond the Standard Model through per-event kinematics for di-Higgs events. In particular, we employ machine learning through simulation-based inference to estimate per-event likelihood ratios and gauge potential sensitivity gains from including this kinematic information. In terms of the Standard Model Effective Field Theory, we find that adding a limited number of observables can help to remove degeneracies in Wilson coefficient likelihoods and significantly improve the experimental sensitivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗