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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Seismic Spatial Gradients and Machine Learning-Based Classifiers for Explosion Monitoring (LDRD 218327)

This final report summarizes the work completed under the Laboratory Directed Research and Development (LDRD) project “Seismic Spatial Gradients as a Machine Learning-Based Classifier for Explosion Monitoring.” The overarching goal of the project was to explore the efficacy of using machine learning-based classification algorithms where the input data are the spatial gradient of the seismic wavefield collected at a single point on the Earth’s surface. The methods that I describe here are in direct contrast to conventional methods of seismic discrimination which typically rely on a spatially extended network of instruments and physics-based wavefield attributes such as, for example, the ratio between $\textit{P}$ and $\textit{S}$ waves. Rather, we use the spatial gradient of the seismic wavefield observed at a single point on the Earth’s surface and data processing approaches inspired by the machine learning community. We tested two algorithms, a neural network and a modified version of principal component analysis termed Spectrally Filtered Principal Component Analysis (SFPCA). To test these algorithms, we first conducted a series of numerical tests using synthetic data and then conducted a small-scale controlled field experiment. The tests using synthetic data showed that both algorithms had high success rates on gradiometric data, even when simulated noise was added to the signal. Furthermore, we found that using seismic spatial gradients increased the performance of our discrimination algorithms when compared to using just the traditional translational motion seismic data. The tests with field data also showed a high degree of discriminative success.

58 GEOSCIENCES↗
DOE OSTI2024

Data Science Enabled Enabled Discovery of Superconductors (Final Progress Report)

This Final Technical Report describes efforts by 4 PIs at the University of Florida (Peter Hirschfeld, Richard Hennig, Greg Stewart and James Hamlin), over the period September 2019-August 2023, to use data science and machine learning techniques to discover new conventional superconductors. The PIs constructed a discovery loop with two theorists and two experimentalists to: develop algorithms to machine learn descriptors correlating strongly with the critical temperature Tc (PI's Peter Hirschfeld, UF Physics and Richard Hennig, UF Materials Science and En), synthesize and measure properties of promising materials, and feed back the knowledge gained into the prediction algorithm. This work was motivated by the theoretical prediction and experimental discovery of high-pressure, high-pressure hydride superconductors, and to find ways to recreate the high critical temperatures in these systems at ambient pressure. Highlights from the grant include: 1) a new equation for Tc in terms of moments of the electron-phonon spectral function, improving on the so-called Allen-Dynes equation (1975); 2) study of the metastable A15 superconductor Nb3Si, formed under explosive compression at ~1000GPa to determine the kinetic barrier to the ground state structure; 3) the development of ultra-fast machine-learned atomic potentials for molecular dynamics, and 4) the discovery of superconductivity at 19K in WB2 arising from metastable defect structures in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Towards operational atmospheric correction of airborne hyperspectral imaging spectroscopy: Algorithm evaluation, key parameter analysis, and machine learning emulators

Atmospheric correction of airborne hyperspectral imaging spectroscopy (AHIS) to obtain high-quality surface reflectance is the prerequisite for remote sensing applications. Over the last decades, different atmospheric correction methods have been developed based on radiative transfer models (RTMs), however, the relative performances of different algorithms are unclear. Automated operational atmospheric correction methods to process large-volume AHIS data in a high-accurate and high-throughput manner are still lacking. Therefore, this study proposed an operational atmospheric correction pipeline for deriving surface reflectance from AHIS data. To ensure the accuracy and efficiency of the pipeline, we focused on three specific aspects: (1) selecting a suitable RTM for the development of atmospheric lookup tables (LUTs) by comparing the commercial MODerate resolution atmospheric TRANsmission (MODTRAN) and open-sourced Library for Radiative TRANsfer (LibRadTRAN) models, where the widely-used software, Atmospheric/Topographic Correction for Airborne Imagery (ATCOR), was used as benchmarks; (2) identifying key atmospheric correction parameters and determining suitable sources for parameter retrievals including AHIS, Moderate Resolution Imaging Spectroradiometer (MODIS), and AErosol RObotic NETwork (AERONET); and (3) testing the performance of using machine learning emulators to speed up the RTM-based atmospheric correction. Results indicate that (1) atmospheric correction based on MODTRAN LUTs can produce surface reflectance accurately with mean absolute errors < 0.05 and cosine similarities > 0.98 compared to field measurements, which is comparable to the software ATCOR and slightly outperforms the LibRadTRAN LUTs; (2) sobol global sensitivity analysis demonstrates that in the atmospheric correction, visibility and water vapor are two key parameters that can be accurately derived from AHIS in contrast to MODIS or AERONET data; and (3) Random Forest emulators can produce accurate estimations of surface reflectance with mean absolute errors < 0.03 and cosine similarities > 0.98 for higher processing efficiency and determine a suitable set of wavelengths for retrieving atmospheric visibility and water vapor. In conclusion, the proposed atmospheric correction pipeline also improved the four-stream radiative transfer theory for airborne applications by considering adjacent effects from airborne surrounding pixels and can also be applied for atmospheric correction of hyperspectral data from spaceborne missions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

An Efficient Bayesian Approach to Learning Droplet Collision Kernels: Proof of Concept Using “Cloudy,” a New n -Moment Bulk Microphysics Scheme

The small-scale microphysical processes governing the formation of precipitation particles cannot be resolved explicitly by cloud resolving and climate models. Instead, they are represented by microphysics schemes that are based on a combination of theoretical knowledge, statistical assumptions, and fitting to data (“tuning”). Historically, tuning was done in an ad hoc fashion, leading to parameter choices that are not explainable or repeatable. Recent work has treated it as an inverse problem that can be solved by Bayesian inference. The posterior distribution of the parameters given the data—the solution of Bayesian inference—is found through computationally expensive sampling methods, which require over $\mathcal{O}$(10 5 ) evaluations of the forward model; this is prohibitive for many models. We present a proof of concept of Bayesian learning applied to a new bulk microphysics scheme named “Cloudy,” using the recently developed Calibrate-Emulate-Sample (CES) algorithm. Cloudy models collision-coalescence and collisional breakup of cloud droplets with an adjustable number of prognostic moments and with easily modifiable assumptions for the cloud droplet mass distribution and the collision kernel. The CES algorithm uses machine learning tools to accelerate Bayesian inference by reducing the number of forward evaluations needed to $\mathcal{O}$(10 2 ). It also exhibits a smoothing effect when forward evaluations are polluted by noise. In a suite of perfect-model experiments, we show that CES enables computationally efficient Bayesian inference of parameters in Cloudy from noisy observations of moments of the droplet mass distribution. In an additional imperfect-model experiment, a collision kernel parameter is successfully learned from output generated by a Lagrangian particle-based microphysics model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Efficient and assured reinforcement learning-based building HVAC control with heterogeneous expert-guided training

Abstract Building heating, ventilation, and air conditioning (HVAC) systems account for nearly half of building energy consumption and $$20\%$$ of total energy consumption in the US. Their operation is also crucial for ensuring the physical and mental health of building occupants. Compared with traditional model-based HVAC control methods, the recent model-free deep reinforcement learning (DRL) based methods have shown good performance while do not require the development of detailed and costly physical models. However, these model-free DRL approaches often suffer from long training time to reach a good performance, which is a major obstacle for their practical deployment. In this work, we present a systematic approach to accelerate online reinforcement learning for HVAC control by taking full advantage of the knowledge from domain experts in various forms . Specifically, the algorithm stages include learning expert functions from existing abstract physical models and from historical data via offline reinforcement learning, integrating the expert functions with rule-based guidelines, conducting training guided by the integrated expert function and performing policy initialization from distilled expert function. Moreover, to ensure that the learned DRL-based HVAC controller can effectively keep room temperature within the comfortable range for occupants, we design a runtime shielding framework to reduce the temperature violation rate and incorporate the learned controller into it. Experimental results demonstrate up to 8.8 X speedup in DRL training from our approach over previous methods, with low temperature violation rate.

Xu, Shichao↗
DOE OSTI2022

AI-enhanced Codesign for Next-Generation Neuromorphic Circuits and Systems

This report details work that was completed to address the Fiscal Year 2022 Advanced Science and Technology (AS&T) Laboratory Directed Research and Development (LDRD) call for “AI-enhanced Co-Design of Next Generation Microelectronics.” This project required concurrent contributions from the fields of 1) materials science, 2) devices and circuits, 3) physics of computing, and 4) algorithms and system architectures. During this project, we developed AI-enhanced circuit design methods that relied on reinforcement learning and evolutionary algorithms. The AI-enhanced design methods were tested on neuromorphic circuit design problems that have real-world applications related to Sandia’s mission needs. The developed methods enable the design of circuits, including circuits that are built from emerging devices, and they were also extended to enable novel device discovery. We expect that these AI-enhanced design methods will accelerate progress towards developing next-generation, high-performance neuromorphic computing systems.

42 ENGINEERING↗
DOE OSTI2022

Efficient hybrid explicit-implicit learning for multiscale problems

Splitting method is a powerful method to handle application problems by splitting physics, scales, domain, and so on. Many splitting algorithms have been designed for efficient temporal discretization. Here, in this paper, our goal is to use temporal splitting concepts in designing machine learning algorithms and, at the same time, help splitting algorithms by incorporating data and speeding them up. We propose a machine learning assisted splitting scheme which improves the efficiency of the scheme meanwhile preserves the accuracy. We consider a recently introduced multiscale splitting algorithms, where the multiscale problem is solved on a coarse grid. To approximate the dynamics, only a few degrees of freedom are solved implicitly, while others explicitly. This splitting concept allows identifying degrees of freedom that need implicit treatment. In this paper, we use this splitting concept in machine learning and propose several strategies. First, the implicit part of the solution can be learned as it is more difficult to solve, while the explicit part can be computed. This provides a speed-up and data incorporation for splitting approaches. Secondly, one can design a hybrid neural network architecture because handling explicit parts requires much fewer communications among neurons and can be done efficiently. Thirdly, one can solve the coarse grid component via PDEs or other approximation methods and construct simpler neural networks for the explicit part of the solutions. We discuss these options and implement one of them by interpreting it as a machine translation task. This interpretation of the splitting scheme successfully enables us using the Transformer since it can perform model reduction for multiple time series and learn the connection between them. We also find that the splitting scheme is a great platform to predict the coarse solution with insufficient information of the target model: the target problem is partially given and we need to solve it through a known problem which approximates the target. Our machine learning model can incorporate and encode the given information from two different problems and then solve the target problems. We conduct four numerical examples and the results show that our method is stable and accurate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Code for Value Decomposition Graph Network and environment for AMR on linear advection

This is the code for the paper [Multi-Agent Reinforcement Learning for Adaptive Mesh Refinement](https://arxiv.org/abs/2211.00801), published at AAMAS 2023. It contains the implementation of a new algorithm, called Value Decomposition Graph Network (VDGN), for applying multi-agent reinforcement learning to the problem of adaptive mesh refinement (AMR). It also contains the implementation of a multi-agent environment for AMR on a linear advection problem. VDGN is the first learning algorithm to display anticipatory refinement behavior in AMR, and it outperforms local error threshold-based heuristic strategies.

Yang, Jiachen↗
DOE OSTI2021

Classifying Seyfert Galaxies with Deep Learning

The traditional classification for a subclass of the Seyfert galaxies is visual inspection or using a quantity defined as a flux ratio between the Balmer line and forbidden line. One algorithm of deep learning is the convolution neural network (CNN), which has shown successful classification results. We build a one-dimensional CNN model to distinguish Seyfert 1.9 spectra from Seyfert 2 galaxies. We find that our model can recognize Seyfert 1.9 and Seyfert 2 spectra with an accuracy of over 80% and pick out an additional Seyfert 1.9 sample that was missed by visual inspection. We use the new Seyfert 1.9 sample to improve the performance of our model and obtain a 91% precision of Seyfert 1.9. These results indicate that our model can pick out Seyfert 1.9 spectra among Seyfert 2 spectra. We decompose the Hα emission line of our Seyfert 1.9 galaxies by fitting two Gaussian components and derive the line width and flux. We find that the velocity distribution of the broad Hα component of the new Seyfert 1.9 sample has an extending tail toward the higher end, and the luminosity of the new Seyfert 1.9 sample is slightly weaker than the original Seyfert 1.9 sample. This result indicates that our model can pick out the sources that have a relatively weak broad Hα component. In addition, we check the distributions of the host galaxy morphology of our Seyfert 1.9 samples and find that the distribution of the host galaxy morphology is dominated by a large bulge galaxy. In the end, we present an online catalog of 1297 Seyfert 1.9 galaxies with measurements of the Hα emission line.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Adaptive local learning in sampling based motion planning for protein folding

Background: Simulating protein folding motions is an important problem in computational biology. Motion planning algorithms, such as Probabilistic Roadmap Methods, have been successful in modeling the folding landscape. Probabilistic Roadmap Methods and variants contain several phases (i.e., sampling, connection, and path extraction). Most of the time is spent in the connection phase and selecting which variant to employ is a difficult task. Global machine learning has been applied to the connection phase but is inefficient in situations with varying topology, such as those typical of folding landscapes. Results: We develop a local learning algorithm that exploits the past performance of methods within the neighborhood of the current connection attempts as a basis for learning. It is sensitive not only to different types of landscapes but also to differing regions in the landscape itself, removing the need to explicitly partition the landscape. We perform experiments on 23 proteins of varying secondary structure makeup with 52–114 residues. We compare the success rate when using our methods and other methods. We demonstrate a clear need for learning (i.e., only learning methods were able to validate against all available experimental data) and show that local learning is superior to global learning producing, in many cases, significantly higher quality results than the other methods. Conclusions: We present an algorithm that uses local learning to select appropriate connection methods in the context of roadmap construction for protein folding. Our method removes the burden of deciding which method to use, leverages the strengths of the individual input methods, and it is extendable to include other future connection methods.

Mathematical & Computational Biology↗
DOE OSTI2022

Quantum model learning agent: characterisation of quantum systems through machine learning

Accurate models of real quantum systems are important for investigating their behaviour, yet are difficult to distil empirically. Here, we report an algorithm—the quantum model learning agent (QMLA)—to reverse engineer Hamiltonian descriptions of a target system. We test the performance of QMLA on a number of simulated experiments, demonstrating several mechanisms for the design of candidate Hamiltonian models and simultaneously entertaining numerous hypotheses about the nature of the physical interactions governing the system under study. QMLA is shown to identify the true model in the majority of instances, when provided with limited a priori information, and control of the experimental setup. Our protocol can explore Ising, Heisenberg and Hubbard families of models in parallel, reliably identifying the family which best describes the system dynamics. We demonstrate QMLA operating on large model spaces by incorporating a genetic algorithm to formulate new hypothetical models. The selection of models whose features propagate to the next generation is based upon an objective function inspired by the Elo rating scheme, typically used to rate competitors in games such as chess and football. In all instances, our protocol finds models that exhibit F 1 score ≥ 0.88 when compared with the true model, and it precisely identifies the true model in 72% of cases, whilst exploring a space of over 250 000 potential models. By testing which interactions actually occur in the target system, QMLA is a viable tool for both the exploration of fundamental physics and the characterisation and calibration of quantum devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Post-processing interstitialcy diffusion from molecular dynamics simulations

An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures is studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms. -- Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Postdisaster Routing of Movable Energy Resources for Enhanced Distribution System Resilience: A Deep Reinforcement Learning-Based Approach

The deployment of movable energy resources (MERs) can be an effective strategy to restore critical loads to enhance power system resilience when no other energy sources are available after the occurrence of an extreme event. Since the optimal locations of MERs following an extreme event are dependent on system operating states (e.g., the loads at each node, on/off status of system branches, and so on), existing analytical and population-based approaches must repeat the entire analysis and calculation when the system operating states change. On the contrary, if deep reinforcement learning (DRL)-based algorithms are sufficiently trained with a wide range of scenarios, they can quickly find optimal or near-optimal locations irrespective of changes in system states. A deep Q-learning-based approach is proposed for optimal MER deployment to enhance power system resilience. MERs can be also utilized to complement other types of resources, if available. The proposed approach operates in two stages after the occurrence of extreme events. In the first stage, the distribution network is represented as a graph, and the network is then reconfigured using tie switches by using Kruskal’s spanning forest search algorithm (KSFSA). To maximize critical load recovery, the optimal or near-optimal locations of MERs are chosen in the second stage. Further, case studies on a 33-node distribution system and a modified IEEE 123-node system demonstrate the effectiveness of the proposed approach for postdisaster routing of MERs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

GPU coprocessors as a service for deep learning inference in high energy physics

In the next decade, the demands for computing in large scientific experiments are expected to grow tremendously. During the same time period, CPU performance increases will be limited. At the CERN Large Hadron Collider (LHC), these two issues will confront one another as the collider is upgraded for high luminosity running. Alternative processors such as graphics processing units (GPUs) can resolve this confrontation provided that algorithms can be sufficiently accelerated. In many cases, algorithmic speedups are found to be largest through the adoption of deep learning algorithms. We present a comprehensive exploration of the use of GPU-based hardware acceleration for deep learning inference within the data reconstruction workflow of high energy physics. We present several realistic examples and discuss a strategy for the seamless integration of coprocessors so that the LHC can maintain, if not exceed, its current performance throughout its running.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

PQML: Enabling the Predictive Reproducibility on NISQ Machines for Quantum ML Applications

Quantum computing represents a groundbreaking approach to high-performance computing. In recent years, quantum computers have progressed from single-qubit processors to systems boasting over 400 qubits. The presence of such a large number of qubits offers significant advantages, including enhanced computational speed—a capability beyond classical computing methods. However, the current stage of quantum computing is referred to as the noisy intermediate-scale quantum (NISQ) era. The existence of noise in this era presents challenges in testing quantum computing applications, leading to considerable variance in application results. Furthermore, the diverse noise characteristics observed across different machines exacerbate this issue, complicating the selection of the appropriate machine for application execution. In response to these challenges, we introduce our Predictive Quantum Machine Learning (PQML) tool. This tool is designed to predict outcomes when executing identical quantum machine learning applications—specifically, a critical suite of variational quantum algorithms—across various quantum computers during the NISQ era. This effort relies on data collected over a 12-month period. To the best of our knowledge, this study represents the first attempt to ensure reproducibility across quantum computers for complex circuits. Additionally, we have developed a model capable of forecasting the accuracy of quantum computers for variational quantum algorithms, with a particular emphasis on quantum machine learning as a case study.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2021

A machine learning approach for efficient multi-dimensional integration

Many physics problems involve integration in multi-dimensional space whose analytic solution is not available. The integrals can be evaluated using numerical integration methods, but it requires a large computational cost in some cases, so an efficient algorithm plays an important role in solving the physics problems. We propose a novel numerical multi-dimensional integration algorithm using machine learning (ML). After training a ML regression model to mimic a target integrand, the regression model is used to evaluate an approximation of the integral. Then, the difference between the approximation and the true answer is calculated to correct the bias in the approximation of the integral induced by ML prediction errors. Because of the bias correction, the final estimate of the integral is unbiased and has a statistically correct error estimation. Three ML models of multi-layer perceptron, gradient boosting decision tree, and Gaussian process regression algorithms are investigated. The performance of the proposed algorithm is demonstrated on six different families of integrands that typically appear in physics problems at various dimensions and integrand difficulties. The results show that, for the same total number of integrand evaluations, the new algorithm provides integral estimates with more than an order of magnitude smaller uncertainties than those of the VEGAS algorithm in most of the test cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Proof-of-concept of a reinforcement learning framework for wind farm energy capture maximization in time-varying wind

Here, we present a proof-of-concept distributed reinforcement learning framework for wind farm energy capture maximization. The algorithm we propose uses Q-Learning in a wake-delayed wind farm environment and considers time-varying, though not yet fully turbulent, wind inflow conditions. These algorithm modifications are used to create the Gradient Approximation with Reinforcement Learning and Incremental Comparison (GARLIC) framework for optimizing wind farm energy capture in time-varying conditions, which is then compared to the FLOw Redirection and Induction in Steady State (FLORIS) static lookup table wind farm controller baseline.

17 WIND ENERGY↗
DOE OSTI2016

Neurogenesis Deep Learning: Extending deep networks to accommodate new classes

Neural machine learning methods, such as deep neural networks (DNN), have achieved remarkable success in a number of complex data processing tasks. These methods have arguably had their strongest impact on tasks such as image and audio processing – data processing domains in which humans have long held clear advantages over conventional algorithms. In contrast to biological neural systems, which are capable of learning continuously, deep artificial networks have a limited ability for incorporating new information in an already trained network. As a result, methods for continuous learning are potentially highly impactful in enabling the application of deep networks to dynamic data sets. Here, inspired by the process of adult neurogenesis in the hippocampus, we explore the potential for adding new neurons to deep layers of artificial neural networks in order to facilitate their acquisition of novel information while preserving previously trained data representations. Our results on the MNIST handwritten digit dataset and the NIST SD 19 dataset, which includes lower and upper case letters and digits, demonstrate that neurogenesis is well suited for addressing the stability-plasticity dilemma that has long challenged adaptive machine learning algorithms.

59 BASIC BIOLOGICAL SCIENCES↗