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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 OSTI2015

SU-F-BRA-13: Knowledge-Based Treatment Planning for Prostate LDR Brachytherapy Based On Principle Component Analysis

Purpose: To create a knowledge-based algorithm for prostate LDR brachytherapy treatment planning that standardizes plan quality using seed arrangements tailored to individual physician preferences while being fast enough for real-time planning. Methods: A dataset of 130 prior cases was compiled for a physician with an active prostate seed implant practice. Ten cases were randomly selected to test the algorithm. Contours from the 120 library cases were registered to a common reference frame. Contour variations were characterized on a point by point basis using principle component analysis (PCA). A test case was converted to PCA vectors using the same process and then compared with each library case using a Mahalanobis distance to evaluate similarity. Rank order PCA scores were used to select the best-matched library case. The seed arrangement was extracted from the best-matched case and used as a starting point for planning the test case. Computational time was recorded. Any subsequent modifications were recorded that required input from a treatment planner to achieve an acceptable plan. Results: The computational time required to register contours from a test case and evaluate PCA similarity across the library was approximately 10s. Five of the ten test cases did not require any seed additions, deletions, or moves to obtain an acceptable plan. The remaining five test cases required on average 4.2 seed modifications. The time to complete manual plan modifications was less than 30s in all cases. Conclusion: A knowledge-based treatment planning algorithm was developed for prostate LDR brachytherapy based on principle component analysis. Initial results suggest that this approach can be used to quickly create treatment plans that require few if any modifications by the treatment planner. In general, test case plans have seed arrangements which are very similar to prior cases, and thus are inherently tailored to physician preferences.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Efficient Subset Simulation using Hamiltonian Neural Network enhanced Markov Chain Monte Carlo Methods

The Monte Carlo method delivers an unbiased estimate of the probability of failure. However, the variance of the estimate depends on the number of evaluated samples. This number must be very large for estimations of a low probability of failure. If the evaluation of each sample is computationally expensive, the crude Monte Carlo simulation strategy is impracticable. Therefore, subset simulations are used to reduce the required number of evaluations. Subset simulations require a Markov Chain Monte Carlo sampler, such as the random walk Metropolis-Hastings algorithm. The algorithm, however, struggles with sampling in low-probability regions, especially if they are narrow. As a consequence, advanced Markov Chain Monte Carlo simulations have been developed. In particular, the Hamiltonian Monte Carlo method explores the target distribution rapidly. Driven by the idea of Hamiltonian dynamics, this sampler provides a non-random walk through the target distribution. The incorporation of subset simulation and Hamiltonian Monte Carlo methods has shown promising results for reliability analysis. One downside of the Hamiltonian Monte Carlo method is that gradient evaluations are computationally expensive, especially when dealing with high-dimensional problems and evaluating long trajectories. We show that integrating Hamiltonian neural networks in Hamiltonian Monte Carlo simulations significantly speeds up the sampling task. Furthermore, the enhancement of adaptive trajectory length within the Hamiltonian Monte Carlo results in the efficient proposal of the following states. Based on this recent enhancement, we provide a fast sampling strategy for subset simulations using Hamiltonian neural networks to replace the evaluation of the gradient and significantly speed up the Hamiltonian Monte Carlo simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Tensor Decompositions for Count Data that Leverage Stochastic and Deterministic Optimization

There is growing interest to extend low-rank matrix decompositions to multi-way arrays, or tensors. One fundamental low-rank tensor decomposition is the canonical polyadic decomposition (CPD). The challenge of fitting a low-rank, nonnegative CPD model to Poisson-distributed count data is of particular interest. Several popular algorithms use local search methods to approximate the global maximum likelihood estimator from local minima. Simultaneously, a recent trend in theoretical computer science and numerical linear algebra leverages randomization to solve very large, hard problems. The typical approach is to use randomization for a fast approximation and determinism for refinement to yield effective algorithms with theoretical guarantees. Two popular algorithms for Poisson CPD reflect that emergent dichotomy: CP Alternating Poisson Regression is a deterministic algorithm and Generalized Canonical Polyadic decomposition makes use of stochastic algorithms in several variants. This work extends recent work to develop two new methods that leverage randomized and deterministic algorithms for improved accuracy and performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Integrating Natural Language Processing and Machine Learning Algorithms to Categorize Oncologic Response in Radiology Reports

A significant volume of medical data remains unstructured. Natural language processing (NLP) and machine learning (ML) techniques have shown to successfully extract insights from radiology reports. However, the codependent effects of NLP and ML in this context have not been well-studied. Between April 1, 2015 and November 1, 2016, 9418 cross-sectional abdomen/pelvis CT and MR examinations containing our internal structured reporting element for cancer were separated into four categories: Progression, Stable Disease, Improvement, or No Cancer. We combined each of three NLP techniques with five ML algorithms to predict the assigned label using the unstructured report text and compared the performance of each combination. The three NLP algorithms included term frequency-inverse document frequency (TF-IDF), term frequency weighting (TF), and 16-bit feature hashing. The ML algorithms included logistic regression (LR), random decision forest (RDF), one-vs-all support vector machine (SVM), one-vs-all Bayes point machine (BPM), and fully connected neural network (NN). The best-performing NLP model consisted of tokenized unigrams and bigrams with TF-IDF. Increasing N-gram length yielded little to no added benefit for most ML algorithms. With all parameters optimized, SVM had the best performance on the test dataset, with 90.6 average accuracy and F score of 0.813. The interplay between ML and NLP algorithms and their effect on interpretation accuracy is complex. The best accuracy is achieved when both algorithms are optimized concurrently.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Critical points of the random cluster model with Newman–Ziff sampling

Here, we present a method for computing transition points of the random cluster model using a generalization of the Newman–Ziff algorithm, a celebrated technique in numerical percolation, to the random cluster model. The new method is straightforward to implement and works for real cluster weight q > 0. Furthermore, results for an arbitrary number of values of q can be found at once within a single simulation. Because the algorithm used to sweep through bond configurations is identical to that of Newman and Ziff, which was conceived for percolation, the method loses accuracy for large lattices when q > 1. However, by sampling the critical polynomial, accurate estimates of critical points in two dimensions can be found using relatively small lattice sizes, which we demonstrate here by computing critical points for non-integer values of q on the square lattice, to compare with the exact solution, and on the unsolved non-planar square matching lattice. The latter results would be much more difficult to obtain using other techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

An adaptive ANOVA-based PCKF for high-dimensional nonlinear inverse modeling

The probabilistic collocation-based Kalman filter (PCKF) is a recently developed approach for solving inverse problems. It resembles the ensemble Kalman filter (EnKF) in every aspect—except that it represents and propagates model uncertainty by polynomial chaos expansion (PCE) instead of an ensemble of model realizations. Previous studies have shown PCKF is a more efficient alternative to EnKF for many data assimilation problems. However, the accuracy and efficiency of PCKF depends on an appropriate truncation of the PCE series. Having more polynomial chaos basis functions in the expansion helps to capture uncertainty more accurately but increases computational cost. Selection of basis functions is particularly important for high-dimensional stochastic problems because the number of polynomial chaos basis functions required to represent model uncertainty grows dramatically as the number of input parameters (random dimensions) increases. In classic PCKF algorithms, the PCE basis functions are pre-set based on users' experience. Also, for sequential data assimilation problems, the basis functions kept in PCE expression remain unchanged in different Kalman filter loops, which could limit the accuracy and computational efficiency of classic PCKF algorithms. To address this issue, we present a new algorithm that adaptively selects PCE basis functions for different problems and automatically adjusts the number of basis functions in different Kalman filter loops. The algorithm is based on adaptive functional ANOVA (analysis of variance) decomposition, which approximates a high-dimensional function with the summation of a set of low-dimensional functions. Thus, instead of expanding the original model into PCE, we implement the PCE expansion on these low-dimensional functions, which is much less costly. We also propose a new adaptive criterion for ANOVA that is more suited for solving inverse problems. The new algorithm was tested with different examples and demonstrated great effectiveness in comparison with non-adaptive PCKF and EnKF algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Correcting for filter-based aerosol light absorption biases at the Atmospheric Radiation Measurement program's Southern Great Plains site using photoacoustic measurements and machine learning

Abstract. Measurement of light absorption of solar radiation by aerosols is vital for assessing direct aerosol radiative forcing, which affects local and global climate. Low-cost and easy-to-operate filter-based instruments, such as the Particle Soot Absorption Photometer (PSAP), that collect aerosols on a filter and measure light attenuation through the filter are widely used to infer aerosol light absorption. However, filter-based absorption measurements are subject to artifacts that are difficult to quantify. These artifacts are associated with the presence of the filter medium and the complex interactions between the filter fibers and accumulated aerosols. Various correction algorithms have been introduced to correct for the filter-based absorption coefficient measurements toward predicting the particle-phase absorption coefficient (Babs). However, the inability of these algorithms to incorporate into their formulations the complex matrix of influencing parameters such as particle asymmetry parameter, particle size, and particle penetration depth results in prediction of particle-phase absorption coefficients with relatively low accuracy. The analytical forms of corrections also suffer from a lack of universal applicability: different corrections are required for rural and urban sites across the world. In this study, we analyzed and compared 3 months of high-time-resolution ambient aerosol absorption data collected synchronously using a three-wavelength photoacoustic absorption spectrometer (PASS) and PSAP. Both instruments were operated on the same sampling inlet at the Department of Energy's Atmospheric Radiation Measurement program's Southern Great Plains (SGP) user facility in Oklahoma. We implemented the two most commonly used analytical correction algorithms, namely, Virkkula (2010) and the average of Virkkula (2010) and Ogren (2010)–Bond et al. (1999) as well as a random forest regression (RFR) machine learning algorithm to predict Babs values from the PSAP's filter-based measurements. The predicted Babs was compared against the reference Babs measured by the PASS. The RFR algorithm performed the best by yielding the lowest root mean square error of prediction. The algorithm was trained using input datasets from the PSAP (transmission and uncorrected absorption coefficient), a co-located nephelometer (scattering coefficients), and the Aerosol Chemical Speciation Monitor (mass concentration of non-refractory aerosol particles). A revised form of the Virkkula (2010) algorithm suitable for the SGP site has been proposed; however, its performance yields approximately 2-fold errors when compared to the RFR algorithm. To generalize the accuracy and applicability of our proposed RFR algorithm, we trained and tested it on a dataset of laboratory measurements of combustion aerosols. Input variables to the algorithm included the aerosol number size distribution from the Scanning Mobility Particle Sizer, absorption coefficients from the filter-based Tricolor Absorption Photometer, and scattering coefficients from a multiwavelength nephelometer. The RFR algorithm predicted Babs values within 5 % of the reference Babs measured by the multiwavelength PASS during the laboratory experiments. Thus, we show that machine learning approaches offer a promising path to correct for biases in long-term filter-based absorption datasets and accurately quantify their variability and trends needed for robust radiative forcing determination.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope

In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Generation of random geological models using multi-randomization for machine learning

Generating high-fidelity geological models is essential for advancing machine learning (ML) methods in automated seismic interpretation. For instance, seismic images paired with corresponding fault labels are foundational for ML-based fault detection from seismic migration sections. While several open-access datasets of random geological models exist, open-source tools specifically designed to produce large volumes of such models for ML applications remain scarce. To address this gap, we present RGM (Random Geological Model), an open-source software package for efficiently generating 2D and 3D synthetic geological models tailored for ML workflows. RGM supports the creation of diverse model components, including medium property distributions (P-/S-wave velocities and density), seismic reflectivity images (i.e., synthetic migration sections), relative geological time, and discrete fault attributes such as probability, dip, strike, rake, and displacement. It also accommodates the creation of complex geological features such as salt bodies and unconformities. The model generation algorithm employs a multi-randomization strategy, yielding an effectively infinite-dimensional model space that encompasses a wide range of geological scenarios and associated seismic features. Furthermore, RGM incorporates a method to generate synthetic elastic migration images using analytical elastic reflection coefficients combined with frequency-dependent scaling. This functionality enables the creation of training datasets for ML models that leverage elastic seismic images. RGM is implemented in modern object-oriented Fortran, allowing users to flexibly control statistical parameters governing model variability. We demonstrate the capability, performance, and geological realism of the package through comprehensive 2D and 3D examples.

58 GEOSCIENCES↗
DOE OSTI2018

Efficient computation of basic sums for random polydispersed composites

The main goal of the paper was to develop algorithms and methods for computation of basic sums, the mathematical objects of great importance in computational materials science having applications to description of the representative volume element (RVE) and to the effective properties of 2D composites. The previously used algorithm had the exponential complexity. We propose a linearly complex algorithm. All the presented algorithms can be easily implemented in modern scientific computing packages, while maintaining both efficient calculations and a high level of abstraction. The proposed approach is applied to derivation of a polynomial approximation of the effective conductivity formula for 2D random material with non-overlapping circular inclusions with normally distributed radii. The obtained formulas are applied to the optimal packing problem of disks on the plane.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Graph-based design of irregular metamaterials

In the field of metamaterial research, random structures offer a novel and less conventional approach compared to traditional periodic designs. Designing random metamaterials is challenging when it comes to ensuring intercon- nectivity, which is essential for manufacturability. This study introduces an innovative framework for generating random metamaterials using graph al- gorithms, ensuring connectivity and adaptability across various base shapes, including cylinders, triangles, pyramids, and cubes. By employing graph algorithms, our framework enhances the intuitiveness and efficiency of de- sign representation and manipulation, streamlining the design process. The framework generates families of designs that exhibit a wide range of prop- erty magnitudes that can be adjusted intuitively by modifying the input parameters. The rapid design process allows many designs to be generated, offering the user a multitude of solutions around the target property range. The designs can be effectively implemented in various fields and subjected to diverse analytical studies, including static, dynamic, and eigenfrequency assessments. We illustrate computational results for two key properties (stiff- ness and acoustic impedance), showcasing the method’s effectiveness through examples ranging from rod-based to cube-based designs. Here, the framework not only advances metamaterial research but also creates new opportunities for innovation in fields requiring customized material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum cluster algorithm for data classification

Abstract We present a quantum algorithm for data classification based on the nearest-neighbor learning algorithm. The classification algorithm is divided into two steps: Firstly, data in the same class is divided into smaller groups with sublabels assisting building boundaries between data with different labels. Secondly we construct a quantum circuit for classification that contains multi control gates. The algorithm is easy to implement and efficient in predicting the labels of test data. To illustrate the power and efficiency of this approach, we construct the phase transition diagram for the metal-insulator transition of VO 2 , using limited trained experimental data, where VO 2 is a typical strongly correlated electron materials, and the metallic-insulating phase transition has drawn much attention in condensed matter physics. Moreover, we demonstrate our algorithm on the classification of randomly generated data and the classification of entanglement for various Werner states, where the training sets can not be divided by a single curve, instead, more than one curves are required to separate them apart perfectly. Our preliminary result shows considerable potential for various classification problems, particularly for constructing different phases in materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Estimating the randomness of quantum circuit ensembles up to 50 qubits

Random quantum circuits have been utilized in the contexts of quantum supremacy demonstrations, variational quantum algorithms for chemistry and machine learning, and blackhole information. The ability of random circuits to approximate any random unitaries has consequences on their complexity, expressibility, and trainability. To study this property of random circuits, we develop numerical protocols for estimating the frame potential, the distance between a given ensemble and the exact randomness. Our tensor-network-based algorithm has polynomial complexity for shallow circuits and is high-performing using CPU and GPU parallelism. We study 1. local and parallel random circuits to verify the linear growth in complexity as stated by the Brown–Susskind conjecture, and; 2. hardware-efficient ansätze to shed light on its expressibility and the barren plateau problem in the context of variational algorithms. Our work shows that large-scale tensor network simulations could provide important hints toward open problems in quantum information science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Background subtraction in inelastic scattering measurements using machine learning

Identifying, isolating, and subtracting background from the signal of interest is vital for nuclear physics experiments. These backgrounds introduce unwanted uncertainties that must be accounted for properly to extract accurate results from the signals. In nuclear reaction measurements, the typical contaminants are carbon and oxygen, contributing to background signals, and complicating the measurement of the light ejectiles. For instance, in the inelastic scattering measurement of a 20.9-MeV proton beam on 96 Mo, the 96 Mo target was contaminated with carbon and oxygen. Here, we used random forest, a machine learning algorithm commonly used for classification and regression tasks, to separate the inelastic scattering on the carbon and oxygen contaminants from the data of interest resulting from 96 Mo(p, p').

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Thermo-Fluid Modeling of Selective Laser Melting: Single-Track Formation Incorporating Metallic Powder

Selective laser melting (SLM) utilizes a laser source to melt and fuse metallic particles to form dense solid parts. Since molten metals have surface tension gradients, the thermo-capillary effect becomes a driving force of melt flow, which will subsequently determine the molten/solidified track as well as the build surface morphology. In this study, a 3D volume of fluid model has been developed to simulate heat transfer and fluid dynamic during single-track laser scanning. A sequential powder addition algorithm is applied to obtain random powder distribution over a thick substrate. Temperature-dependent thermo-physical properties of Ti-6Al-4V are used to define the material, and a volumetric heat source is included as an approximation to laser irradiation. As a result of continuous melting and solidifying, the thermal behavior, the molten metal flow and the free surface formation can be numerically analyzed. In addition, a two-layer simulation has been carried out to study the interlayer bonding. Simulations results are compared with SLM experiments using the single-track morphology acquired by white-light interferometry. The melt pool widths obtained from simulations are in good agreement with the measured single-track widths. On the other hand, it is observed that single tracks formed in SLM have an elevated bead height, which is not realized numerically.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Predicting solid state material platforms for quantum technologies

Semiconductor materials provide a compelling platform for quantum technologies (QT). However, identifying promising material hosts among the plethora of candidates is a major challenge. Therefore, we have developed a framework for the automated discovery of semiconductor platforms for QT using material informatics and machine learning methods. Different approaches were implemented to label data for training the supervised machine learning (ML) algorithms logistic regression, decision trees, random forests and gradient boosting. We find that an empirical approach relying exclusively on findings from the literature yields a clear separation between predicted suitable and unsuitable candidates. In contrast to expectations from the literature focusing on band gap and ionic character as important properties for QT compatibility, the ML methods highlight features related to symmetry and crystal structure, including bond length, orientation and radial distribution, as influential when predicting a material as suitable for QT.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative. This work expands upon previous work that identified candidate bioprivileged molecules from the C 6 H x O y (C6) subspace. It refines the framework that was developed previously to better refine the molecules according to their biological origin and applies it to three new subspaces of chemical structure: C 4 H x O y (C4), C 5 H x O y (C5), and C 7 H x O y (C7). For C5 and C7, roughly the top 100 bioprivileged candidates were identified, and the enhanced framework was applied to recast slightly the previous list of the top 100 C6 molecules. In addition, all top candidates were analyzed for their key functional moieties using a random forest model, and this algorithm was applied to compare the functional group space occupied by bioprivileged molecules of various databases of molecules with a focus on evaluating how closely the molecules were aligned with those known to biology. Furthermore, with the present work's focus on automation and data science principles, the framework can be easily expanded to include other chemical formulae to screen for bioprivileged candidates. As a result, this in turn facilitates the retrosynthesis process inherent in the framework to identify those bioprivileged intermediates in other subspaces that lead to target molecules.

42 ENGINEERING↗
DOE OSTI2019

Deep‐learning‐based power distribution network switch action identification leveraging dynamic features of distributed energy resources

This study proposes a data‐driven approach for identifying switch actions in power distribution networks. Simulated micro‐phasor measurement unit data is utilised to train a convolutional neural network (CNN) model. The trained CNN model can identify multi‐phase multi‐switch actions. Instead of working as a blackbox, the proposed approach extracts the features from the hidden layers of the trained CNN for engineering interpretation and error check. In addition, a random‐forest‐based feature ranking algorithm is proposed to identify the most important features. The proposed approach is validated on the IEEE 123‐node feeder modelled in GridLAB‐D. The CNN model is built and trained using TensorFlow. The proposed approach achieves 96.57% identification accuracy.

42 ENGINEERING↗