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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

AutoEMX v1.

The invention consists in the full automation of compositional analysis of inorganic powder samples by scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS). The measurements and analysis are controlled via python-based software, Auto-SEMEDS. Auto-SEMEDS fully automates the SEM-EDS measurements, and analyses the collected data via the use of machine-learning (ML) algorithms, which have never been used before for such scope. Auto-SEMEDS enables the identification in fully-automated fashion of the individual material phases present in a powder sample. Similar technologies, such as commercial SEM-EDS software, can automatically classify particles based on their composition, but they have significant limitations. These solutions typically provide inaccurate composition measurements and struggle to identify single phases in lab samples, where phases are often closely intermixed. In contrast, Auto-SEMEDS achieves unprecedented accuracy in composition measurements of powder samples, and furthermore leverages machine learning algorithms to effectively discern intermixed phases. Notably, while previous studies have demonstrated accurate measurements on individual particles, Auto-SEMEDS stands out by successfully analyzing mixture of different phases, a capability that has not been reported in the literature until now.

Giunto, Andrea [Lawrence Berkeley National Laborat↗
DOE OSTI2016

SU-C-BRA-04: Automated Segmentation of Head-And-Neck CT Images for Radiotherapy Treatment Planning Via Multi-Atlas Machine Learning (MAML)

Purpose: Accurate image segmentation is a crucial step during image guided radiation therapy. This work proposes multi-atlas machine learning (MAML) algorithm for automated segmentation of head-and-neck CT images. Methods: As the first step, the algorithm utilizes normalized mutual information as similarity metric, affine registration combined with multiresolution B-Spline registration, and then fuses together using the label fusion strategy via Plastimatch. As the second step, the following feature selection strategy is proposed to extract five feature components from reference or atlas images: intensity (I), distance map (D), box (B), center of gravity (C) and stable point (S). The box feature B is novel. It describes a relative position from each point to minimum inscribed rectangle of ROI. The center-of-gravity feature C is the 3D Euclidean distance from a sample point to the ROI center of gravity, and then S is the distance of the sample point to the landmarks. Then, we adopt random forest (RF) in Scikit-learn, a Python module integrating a wide range of state-of-the-art machine learning algorithms as classifier. Different feature and atlas strategies are used for different ROIs for improved performance, such as multi-atlas strategy with reference box for brainstem, and single-atlas strategy with reference landmark for optic chiasm. Results: The algorithm was validated on a set of 33 CT images with manual contours using a leave-one-out cross-validation strategy. Dice similarity coefficients between manual contours and automated contours were calculated: the proposed MAML method had an improvement from 0.79 to 0.83 for brainstem and 0.11 to 0.52 for optic chiasm with respect to multi-atlas segmentation method (MA). Conclusion: A MAML method has been proposed for automated segmentation of head-and-neck CT images with improved performance. It provides the comparable result in brainstem and the improved result in optic chiasm compared with MA. Xuhua Ren and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Solving high-dimensional partial differential equations using deep learning

Developing algorithms for solving high-dimensional partial differential equations (PDEs) has been an exceedingly difficult task for a long time, due to the notoriously difficult problem known as the “curse of dimensionality.” This paper introduces a deep learning-based approach that can handle general high-dimensional parabolic PDEs. To this end, the PDEs are reformulated using backward stochastic differential equations and the gradient of the unknown solution is approximated by neural networks, very much in the spirit of deep reinforcement learning with the gradient acting as the policy function. Numerical results on examples including the nonlinear Black–Scholes equation, the Hamilton–Jacobi–Bellman equation, and the Allen–Cahn equation suggest that the proposed algorithm is quite effective in high dimensions, in terms of both accuracy and cost. Furthermore, this opens up possibilities in economics, finance, operational research, and physics, by considering all participating agents, assets, resources, or particles together at the same time, instead of making ad hoc assumptions on their interrelationships.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Adiabatic quantum support vector machines

Adiabatic quantum computers can solve difficult optimization problems (e.g., the quadratic unconstrained binary optimization problem), and they seem well suited to train machine learning models. In this paper, we describe an adiabatic quantum approach for training support vector machines. We show that the time complexity of our quantum approach is an order of magnitude better than the classical approach. Next, we compare the test accuracy of our quantum approach against a classical approach that uses the Scikit-learn library in Python across five benchmark datasets (Iris, Wisconsin Breast Cancer (WBC), Wine, Digits, and Lambeq). We show that our quantum approach obtains accuracies on par with the classical approach. Finally, we perform a scalability study in which we compute the total training times of the quantum approach and the classical approach with an increasing number of features and an increasing number of data points in the training dataset. In conclusion, our scalability results show that the quantum approach obtains a 3.5–4.5x speedup over the classical approach on datasets with many (millions of) features.

Computational Complexity↗
DOE OSTI2019

Closed-Loop Error Learning Control for Uncertain Nonlinear Systems With Experimental Validation on a Mobile Robot

This article develops a closed-loop error learning control (CLELC) algorithm for feedback linearizable systems with experimental validation on a mobile robot. Traditional feedback and feedforward controllers are designed based on the nominal model by using the feedback linearization control (FLC) method. Then, an intelligent controller is designed based on the sliding mode learning algorithm that utilizes closed-loop error dynamics to learn the system behavior. The controllers are working in parallel, and the intelligent controller can gradually replace the feedback controller from the control of the system. In addition to the stability of the sliding mode learning algorithm, the closed-loop stability of an nth-order feedback linearizable system is proven. The simulation results demonstrate that the CLELC algorithm can improve control performance (e.g., smaller rise time, settling time, and overshoot) in the absence of uncertainties, and also provides robust control performance in the presence of uncertainties as compared to traditional FLC method. To test the efficiency and efficacy of the CLELC algorithm, the trajectory tracking problem of a tracked mobile robot is studied in real time. The experimental results demonstrate that the CLELC algorithm ensures highly accurate trajectory tracking performance than traditional FLC method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Integrated Multi Scale Data Analytics and Machine Learning for the Grid; Benchmarking Algorithms and Data Quality Analysis

Machine Learning and Data Analytics are terms which are utilized now ubiquitously throughout grid analytics forums, as a potential solution to the growing big data challenges for the distribution grid. As sensors become inexpensive and common, and communication networks grow, the analytics themselves must adapt and enable consumers and providers to visualize and utilize the data provided effectively. Machine learning is one of the techniques proposed in order to manage this data deluge. This report is a subset of the work in this activity, funded through the DOE Grid Modernization Initiative, to summarize the benchmarking and review of data quality impact on the algorithm sets being developed within each use case area.

42 ENGINEERING↗
DOE OSTI2023

A semi-agnostic ansatz with variable structure for variational quantum algorithms

Quantum machine learning—and specifically Variational Quantum Algorithms (VQAs)—offers a powerful, flexible paradigm for programming near-term quantum computers, with applications in chemistry, metrology, materials science, data science, and mathematics. Here, one trains an ansatz, in the form of a parameterized quantum circuit, to accomplish a task of interest. However, challenges have recently emerged suggesting that deep ansatzes are difficult to train, due to flat training landscapes caused by randomness or by hardware noise. This motivates our work, where we present a variable structure approach to build ansatzes for VQAs. Our approach, called VAns (Variable Ansatz), applies a set of rules to both grow and (crucially) remove quantum gates in an informed manner during the optimization. Consequently, VAns is ideally suited to mitigate trainability and noise-related issues by keeping the ansatz shallow. We employ VAns in the variational quantum eigensolver for condensed matter and quantum chemistry applications, in the quantum autoencoder for data compression and in unitary compilation problems showing successful results in all cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Adaptive Neuron Apoptosis for Accelerating Deep Learning on Large Scale Systems

Machine Learning and Data Mining (MLDM) algorithms are becoming ubiquitous in {\em model learning} from the large volume of data generated using simulations, experiments and handheld devices. Deep Learning algorithms -- a class of MLDM algorithms -- are applied for automatic feature extraction, and learning non-linear models for unsupervised and supervised algorithms. Naturally, several libraries which support large scale Deep Learning -- such as TensorFlow and Caffe -- have become popular. In this paper, we present novel techniques to accelerate the convergence of Deep Learning algorithms by conducting low overhead removal of redundant neurons -- {\em apoptosis} of neurons -- which do not contribute to model learning, during the training phase itself. We provide in-depth theoretical underpinnings of our heuristics (bounding accuracy loss and handling apoptosis of several neuron types), and present the methods to conduct adaptive neuron apoptosis. We implement our proposed heuristics with the recently introduced TensorFlow and using its recently proposed extension with MPI. Our performance evaluation on two difference clusters -- one connected with Intel Haswell multi-core systems, and other with nVIDIA GPUs -- using InfiniBand, indicates the efficacy of the proposed heuristics and implementations. Specifically, we are able to improve the training time for several datasets by 2-3x, while reducing the number of parameters by 30x (4-5x on average) on datasets such as ImageNet classification. For the Higgs Boson dataset, our implementation improves the accuracy (measured by Area Under Curve (AUC)) for classification from 0.88/1 to 0.94/1, while reducing the number of parameters by 3x in comparison to existing literature, while achieving a 2.44x speedup in comparison to the default (no apoptosis) algorithm.

Siegel, Charles M.↗
DOE OSTI2022

Learning Planar Ising Models Software

Learning Planar Ising Models is a software package written in Matlab for learning relationships among variable in a dataset using graphical models. The software package implements a generally-applicable algorithm for learning planar Ising models from any multivariate dataset. The code provides an algorithm for learning the best planar Ising model to approximate an arbitrary collection of binary random variables (possibly from sample data). Given the set of all pairwise correlations among variables, we select a planar graph and optimal planar Ising model defined on this graph to best approximate that set of correlations. The software includes demonstrations of the algorithm in simulations and for applications on publicly available datasets. Details of the algorithm, demonstration simulations, and applications are given in Johnson, et al; 2016. Reference: Johnson, J. K., Oyen, D., Chertkov, M., and Netrapalli, P. (2016). Learning planar Ising models. Journal of Machine Learning Research.

Oyen, Diane↗
DOE OSTI2024

"Reinforcement Learning Based Oscillation Dampening: Scaling up Single-Agent RL algorithms to a 100 AV highway field operational test"

In this article, we explore the technical details of the reinforcement learning (RL) algorithms that were deployed in the largest field test of automated vehicles designed to smooth traffic flow in history as of 2023, uncovering the challenges and breakthroughs that come with developing RL controllers for automated vehicles. We delve into the fundamental concepts behind RL algorithms and their application in the context of self-driving cars, discussing the developmental process from simulation to deployment in detail, from designing simulators to reward function shaping. We present the results in both simulation and deployment, discussing the flow-smoothing benefits of the RL controller. From understanding the basics of Markov decision processes to exploring advanced techniques such as deep RL, our article offers a comprehensive overview and deep dive of the theoretical foundations and practical implementations driving this rapidly evolving field. We also showcase real-world case studies and alternative research projects that highlight the impact of RL controllers in revolutionizing autonomous driving. From tackling complex urban environments to dealing with unpredictable traffic scenarios, these intelligent controllers are pushing the boundaries of what automated vehicles can achieve. Furthermore, we examine the safety considerations and hardware-focused technical details surrounding deployment of RL controllers into automated vehicles. As these algorithms learn and evolve through interactions with the environment, ensuring their behavior aligns with safety standards becomes crucial. We explore the methodologies and frameworks being developed to address these challenges, emphasizing the importance of building reliable control systems for automated vehicles.

Jang, Kathy↗
DOE OSTI2024

Metric Learning to Accelerate Convergence of Operator Splitting Methods

Recent developments in machine learning have led to promising advances in accelerating the solution of constrained optimization problems. Increasing demand for real-time decision-making capabilities in applications such as artificial intelligence and optimal control has led to a variety of proposed strategies for learning to produce fast solutions to optimization problems. For example, recent works have shown that it is possible to accelerate the convergence of optimization algorithms by learning to select their parameters, such as gradient descent stepsizes. This work proposes a new approach, in which the underlying metric spaces of proximal operator splitting algorithms are learned to maximize convergence rate. While prior works in optimization theory have derived optimal metrics in simple cases, no such result exists for many practical problem forms including general Quadratic Programming (QP). This paper shows how differentiable optimization can enable the end-to-end learning of proximal metrics, enhancing the convergence of proximal algorithms for QP problems beyond what is possible based on known theory. Additionally, the results illustrate a strong connection between the learned proximal metrics and active constraints at the optima, leading to an interpretation in which the predicted proximal metrics can be viewed as a form of active set prediction.

King, Ethan [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2022

A Study on Efficient Reinforcement Learning Through Knowledge Transfer

Although Reinforcement Learning (RL) algorithms have made impressive progress in learning complex tasks over the past years, there are still prevailing short-comings and challenges. Specifically, the sample-inefficiency and limited adaptation across tasks often make classic RL techniques impractical for real-world applications despite the gained representational power when combining deep neural networks with RL, known as Deep Reinforcement Learning (DRL). Recently, a number of approaches to address those issues have emerged. Many of those solutions are based on smart DRL architectures that enhance single task algorithms with the capability to share knowledge between agents and across tasks by introducing Transfer Learning (TL) capabilities. Here this survey addresses strategies of knowledge transfer from simple parameter sharing to privacy preserving federated learning and aims at providing a general overview of the field of TL in the DRL domain, establishes a classification framework, and briefly describes representative works in the area.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Parallel sorting algorithm classification: is manual instrumentation necessary?

Understanding parallel algorithms is crucial for accelerating scientific simulations on complex, distributed memory, high-performance computers. Modern algorithm classification approaches learn semantics directly from source code to differentiate between algorithms, however, accessing source code is not always possible. We can learn about parallel algorithms from observing their performance, as programs running the same algorithms and using the same hardware should exhibit similar performance characteristics. We present an approach to learn algorithm classes from parallel performance data directly in order to classify algorithms without access to the source code. We extend previous work to enable classifying parallel sorting algorithms using automatic instrumentation instead of requiring manual region annotations in the source code. In this work, we design and demonstrate a study for classification of parallel sorting algorithms using parallel performance data collected from automatic instrumentation, and evaluate the performance of our new methodology on classification. We leverage Caliper to collect the performance data, Thicket for our exploratory data analysis (EDA), and PyTorch and Scikit-learn to evaluate the effectiveness of random forests, support vector machines (SVMs), decision trees, neural networks, and logistic regressions on parallel performance data. Additionally, we study noise in parallel performance data, whether the removal of noise and pre-processing of the data is necessary to accurately classify parallel sorting algorithms, and determine the effectiveness of features created from performance data. In conclusion, we demonstrate classification accuracy for these five different models of up to 97.7% across four different parallel algorithm classes.

Algorithm Classification↗
DOE OSTI2020

High precision control and deep learning-based corn stand counting algorithms for agricultural robot

This paper presents high precision control and deep learning-based corn stand counting algorithms for a low-cost, ultra-compact 3D printed and autonomous field robot for agricultural operations. Currently, plant traits, such as emergence rate, biomass, vigor, and stand counting, are measured manually. This is highly labor-intensive and prone to errors. The robot, termed TerraSentia, is designed to automate the measurement of plant traits for efficient phenotyping as an alternative to manual measurements. In this paper, we formulate a Nonlinear Moving Horizon Estimator that identifies key terrain parameters using onboard robot sensors and a learning-based Nonlinear Model Predictive Control that ensures high precision path tracking in the presence of unknown wheel-terrain interaction. Moreover, we develop a machine vision algorithm designed to enable an ultra-compact ground robot to count corn stands by driving through the fields autonomously. The algorithm leverages a deep network to detect corn plants in images, and a visual tracking model to re-identify detected objects at different time steps. We collected data from 53 corn plots in various fields for corn plants around 14 days after emergence (stage V3 - V4). The robot predictions have agreed well with the ground truth with C robot =1.02×C human -0.86 and a correlation coefficient R=0.96. The mean relative error given by the algorithm is -3.78%, and the standard deviation is 6.76%. These results indicate a first and significant step towards autonomous robot-based real-time phenotyping using low-cost, ultra-compact ground robots for corn and potentially other crops.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Track reconstruction as a service for collider physics

Optimizing charged-particle track reconstruction algorithms is crucial for efficient event reconstruction in Large Hadron Collider (LHC) experiments due to their significant computational demands. Existing track reconstruction algorithms have been adapted to run on massively parallel coprocessors, such as graphics processing units (GPUs), to reduce processing time. Nevertheless, challenges remain in fully harnessing the computational capacity of coprocessors in a scalable and non-disruptive manner. This paper proposes an inference-as-a-service approach for particle tracking in high energy physics experiments. To evaluate the efficacy of this approach, two distinct tracking algorithms are tested: Patatrack, a rule-based algorithm, and Exa.TrkX, a machine learning-based algorithm. The as-a-service implementations show enhanced GPU utilization and can process requests from multiple CPU cores concurrently without increasing per-request latency. The impact of data transfer is minimal and insignificant compared to running on local coprocessors. This approach greatly improves the computational efficiency of charged particle tracking, providing a solution to the computing challenges anticipated in the High-Luminosity LHC era.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Diesel Generator Model Parameterization for Microgrid Simulation Using Hybrid Box-Constrained Levenberg-Marquardt Algorithm

Existing generator parameterization methods, typically developed for large turbine generator units, are difficult to apply to small kW-level diesel generators in microgrid applications. Here, this article presents a model parameterization method that estimates a complete set of kW-level diesel generator parameters simultaneously using only load-step-change tests with limited measurement points. This method provides a more cost-efficient and robust approach to achieve high-fidelity modeling of diesel generators for microgrid dynamic simulation. A two-stage hybrid box-constrained Levenberg-Marquardt (H-BCLM) algorithm is developed to search the optimal parameter set given the parameter bounds. A heuristic algorithm, namely Generalized Opposition-based Learning Genetic Algorithm (GOL-GA), is applied to identify proper initial estimates at the first stage, followed by a modified Levenberg-Marquardt algorithm designed to fine tune the solution based on the first-stage result. The proposed method is validated against dynamic simulation of a diesel generator model and field measurements from a 16kW diesel generator unit.

42 ENGINEERING↗
DOE OSTI2022

Toward a machine-guided approach to energetic material discovery

In this article, we trained a machine learning (ML) model to connect microstructural details of an energetic material formulation to its performance for the purpose of guiding the discovery of new explosive formulations. Our hypothesis was that the algorithm would robustly learn the training data and produce an accurate surrogate model. Specifically, the algorithm learned the relationship between details of the void size distribution (VSD), initiating shock pressure, and the energetic material performance. We used realistic constraints on the VSD and a range of cases were ingested by a physically informed reactive flow model working within a hydrodynamic solver running on high-performance computing resources. The ML algorithm produced a surrogate model that accurately predicted known test points around the parameter space. In addition to the utility of the model and the process used for its development, we noted interesting comparisons between what we, the authors—subject matter experts, would heuristically conclude from the training data and the surrogate model predictions. We detected nuanced details that were missed by the surrogate model; however, these details are not important to an energetic material formulator. We concluded that the algorithm did indeed robustly learn the training data and produce an accurate surrogate model. We further concluded that the surrogate model is a powerful tool to guide the formulator in the absence of subject matter experts and limited-access computing resources.

42 ENGINEERING↗