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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Algorithmic Detection of Elemental Biosignatures

Machine learning models that classify a sample as indicative or non-indicative of life could play an important role in life-detection missions. Their predictions result from agnostic algorithms and thereby add redundancy to judgements resulting from human expertise. Additionally, their important features can reveal the most informative measurements within the operational constraints of a life-detection mission. The Ladder of Life Detection (Neveu 2018) identifies the need for an understanding of how combinations of multiple biosignatures affect overall confidence. The present work provides a starting point to answer this need, and future work will expand the data types to obtain even more predictive combinations of features. Elemental abundance was chosen as a starting set of features due to its availability in diverse sample types, which are needed to train a generalizable model. A standardized dataset was collected, including 35 non-indicative, e.g., lunar rock, basalt; 19 indicative mixed, e.g., seawater, agricultural soil; 46 indicative non-alive, e.g., coal, chalk; and 10 indicative alive, e.g., biofilm, bacteria. This dataset could be valuable for complementary biosignature research. The samples were standardized to the same limit of detection of a simulated mission scenario. Four classification models were used: k-nearest neighbors (KNN), logistic regression (LR), linear support vector machines (SVM), and Gaussian naïve Bayes (GNB). To obtain feature importances, KNN was run on three principal components of the training data and LR and SVM were run with L1 and L2 regularization. The performances and feature importances of the six model variants on 40:60 train to validation ratios were assessed with Monte Carlo simulations. ROC AUC and mean accuracy scores ranged between 82% - 94%, with sensitivity greater than specificity. For indicative of life predictors, all models had C and Ca as strong and Cl as medium; a majority of models had N, K, and P as medium. For non-indicative of life predictors, all models had Si as strong, and a majority of models had Mg, Al, and Ti as medium. Varied elements were Fe (slightly non-indicative), H (slightly indicative), O (widely varied), Na, Mn, and S. These results serve as a proof of concept and suggest important elemental signals beyond merely the CHNOPS of Earth-based life.

Algorithmic↗
DOE OSTI2021

Flame stability analysis of flame spray pyrolysis by artificial intelligence

Flame spray pyrolysis (FSP) is a process used to synthesize nanoparticles through the combustion of an atomized precursor solution; this process has applications in catalysts, battery materials, and pigments. Current limitations revolve around understanding how to consistently achieve a stable flame and the reliable production of nanoparticles. Machine learning and artificial intelligence algorithms that detect unstable flame conditions in real time may be a means of streamlining the synthesis process and improving FSP efficiency. In this study, the FSP flame stability is first quantified by analyzing the brightness of the flame's anchor point. This analysis is then used to label data for both unsupervised and supervised machine learning approaches. The unsupervised learning approach allows for autonomous labeling and classification of new data by representing data in a reduced dimensional space and identifying combinations of features that most effectively cluster it. The supervised learning approach, on the other hand, requires human labeling of training and test data but is able to classify multiple objects of interest (such as the burner and pilot flames) within the video feed. The accuracy of each of these techniques is compared against the evaluations of human experts. Both the unsupervised and supervised approaches can track and classify FSP flame conditions in real time to alert users of unstable flame conditions. This research has the potential to autonomously track and manage flame spray pyrolysis as well as other flame technologies by monitoring and classifying the flame stability.

42 ENGINEERING↗
DOE OSTI2023

Automatic Point Cloud Building Envelope Segmentation (AutoCuBES)

The Auto-CuBES algorithm is based on unsupervised machine learning that automatically labels 3D point cloud data and reduces the time spent in manual segmentation. The algorithm can process high-resolution point clouds and generate a wire-frame building envelope model with a small set of calibration parameters. The algorithm inputs a 3D point cloud generated by commonly available surveying equipment and outputs a wire-frame model of the building envelope. Unsupervised machine learning methods were used to identify facades, windows, and doors while minimizing the number of calibration parameters.

Puente, BryanMaldonado↗
DOE OSTI2021

Machine Learning Model Geotiffs - Applications of Machine Learning Techniques to Geothermal Play Fairway Analysis in the Great Basin Region, Nevada

This submission contains geotiffs, supporting shapefiles and readmes for the inputs and output models of algorithms explored in the Nevada Geothermal Machine Learning project, meant to accompany the final report. Layers include: Artificial Neural Network (ANN), Extreme Learning Machine (ELM), Bayesian Neural Network (BNN), Principal Component Analysis (PCA/PCAk), Non-negative Matrix Factorization (NMF/NMFk), input rasters of feature sets, and positive/negative training sites. See readme .txt files and final report for additional metadata. A submission linking the full codebase for generating machine learning output models is available under "related resources" on this page.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Machine learning results and code

Results for all the Four MLP-NN, RF, XGBR, and RF algorithms for each of geophysical array`s and machine learning python code is provided.

58 GEOSCIENCES↗
DOE OSTI2024

Accuracy versus precision in boosted top tagging with the ATLAS detector

The identification of top quark decays where the top quark has a large momentum transverse to the beam axis, known as top tagging , is a crucial component in many measurements of Standard Model processes and searches for beyond the Standard Model physics at the Large Hadron Collider. Machine learning techniques have improved the performance of top tagging algorithms, but the size of the systematic uncertainties for all proposed algorithms has not been systematically studied. This paper presents the performance of several machine learning based top tagging algorithms on a dataset constructed from simulated proton-proton collision events measured with the ATLAS detector at $\sqrt{s}$ = 13 TeV. The systematic uncertainties associated with these algorithms are estimated through an approximate procedure that is not meant to be used in a physics analysis, but is appropriate for the level of precision required for this study. The most performant algorithms are found to have the largest uncertainties, motivating the development of methods to reduce these uncertainties without compromising performance. To enable such efforts in the wider scientific community, the datasets used in this paper are made publicly available.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Classical Optimizers for Noisy Intermediate-Scale Quantum Devices

We present a collection of optimizers tuned for usage on Noisy Inter-mediate-Scale Quantum (NISQ) devices. Optimizers have a range of applications in quantum computing, including the Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization (QAOA) algorithms. They have further uses in calibration, hyperparameter tuning, machine learning, etc. We employ the VQE algorithm as a case study. VQE is a hybrid algorithm, with a classical minimizer step driving the next evaluation on the quantum processor. While most results to date concentrated on tuning the quantum VQE circuit, our study indicates that in the presence of quantum noise the classical minimizer step is a weak link and a careful choice combined with tuning is required for correct results. We explore state-of-the-art gradient-free optimizers capable of handling noisy, black-box, cost functions and stress-test them using a quantum circuit simulation environment with noise injection capabilities on individual gates. Our results indicate that specifically tuned optimizers are crucial to obtaining valid science results on NISQ hardware, as well as projecting forward on fault tolerant circuits.

Lavrijsen, Wim↗
DOE OSTI2022

Creating ground truth for nanocrystal morphology: a fully automated pipeline for unbiased transmission electron microscopy analysis

Control over colloidal nanocrystal morphology (size, size distribution, and shape) is important for tailoring the functionality of individual nanocrystals and their ensemble behavior. Despite this, traditional methods to quantify nanocrystal morphology are laborious. New developments in automated morphology classification will accelerate these analyses but the assessment of machine learning models is limited by human accuracy for ground truth, causing even unsupervised machine learning models to have inherent bias. Herein, we introduce synthetic image rendering to solve the ground truth problem of nanocrystal morphology classification. By simulating 2D images of nanocrystal shapes via a function of high-dimensional parameter space, we trained a convolutional neural network to link unique morphologies to their simulated parameters, defining nanocrystal morphology quantitatively rather than qualitatively. An automated pipeline then processes, quantitatively defines, and classifies nanocrystal morphology from experimental transmission electron microscopy (TEM) images. Using improved computer vision techniques, 42,650 nanocrystals were identified, assessed, and labeled with quantitative parameters, offering a 600-fold improvement in efficiency over best-practice manual measurements. Further, a classification algorithm was trained with a prediction accuracy of 99.5%, which can successfully analyze a range of concave, convex, and irregular nanocrystal shapes. The resulting pipeline was applied to differentiating two syntheses of nominally cuboidal CsPbBr 3 nanocrystals and uniquely classifying binary nickel sulfide nanocrystal phase based on morphology. This pipeline provides a simple, efficient, and unbiased method to quantify nanocrystal morphology and represents a practical route to construct large datasets with an absolute ground truth for training unbiased morphology-based machine learning algorithms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Universal Compiling and (No-)Free-Lunch Theorems for Continuous-Variable Quantum Learning

Quantum compiling, where a parameterized quantum circuit is trained to learn a target unitary, is an important primitive for quantum computing that can be used as a subroutine to obtain optimal circuits or as a tomographic tool to study the dynamics of an experimental system. While much attention has been paid to quantum compiling on discrete-variable hardware, less has been paid to compiling in the continuous-variable paradigm. Here we motivate several, closely related, short-depth continuous-variable algorithms for quantum compilation. We analyze the trainability of our proposed cost functions and numerically demonstrate our algorithms by learning arbitrary Gaussian operations and Kerr nonlinearities. We further make connections between this framework and quantum learning theory in the continuous-variable setting by deriving no-free-lunch theorems. These generalization bounds demonstrate a linear resource reduction for learning Gaussian unitaries using entangled coherent-Fock states and an exponential resource reduction for learning arbitrary unitaries using two-mode-squeezed states.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Fast Query-Optimized Kernel-Machine Classification

A recently developed algorithm performs kernel-machine classification via incremental approximate nearest support vectors. The algorithm implements support-vector machines (SVMs) at speeds 10 to 100 times those attainable by use of conventional SVM algorithms. The algorithm offers potential benefits for classification of images, recognition of speech, recognition of handwriting, and diverse other applications in which there are requirements to discern patterns in large sets of data. SVMs constitute a subset of kernel machines (KMs), which have become popular as models for machine learning and, more specifically, for automated classification of input data on the basis of labeled training data. While similar in many ways to k-nearest-neighbors (k-NN) models and artificial neural networks (ANNs), SVMs tend to be more accurate. Using representations that scale only linearly in the numbers of training examples, while exploring nonlinear (kernelized) feature spaces that are exponentially larger than the original input dimensionality, KMs elegantly and practically overcome the classic curse of dimensionality. However, the price that one must pay for the power of KMs is that query-time complexity scales linearly with the number of training examples, making KMs often orders of magnitude more computationally expensive than are ANNs, decision trees, and other popular machine learning alternatives. The present algorithm treats an SVM classifier as a special form of a k-NN. The algorithm is based partly on an empirical observation that one can often achieve the same classification as that of an exact KM by using only small fraction of the nearest support vectors (SVs) of a query. The exact KM output is a weighted sum over the kernel values between the query and the SVs. In this algorithm, the KM output is approximated with a k-NN classifier, the output of which is a weighted sum only over the kernel values involving k selected SVs. Before query time, there are gathered statistics about how misleading the output of the k-NN model can be, relative to the outputs of the exact KM for a representative set of examples, for each possible k from 1 to the total number of SVs. From these statistics, there are derived upper and lower thresholds for each step k. These thresholds identify output levels for which the particular variant of the k-NN model already leans so strongly positively or negatively that a reversal in sign is unlikely, given the weaker SV neighbors still remaining. At query time, the partial output of each query is incrementally updated, stopping as soon as it exceeds the predetermined statistical thresholds of the current step. For an easy query, stopping can occur as early as step k = 1. For more difficult queries, stopping might not occur until nearly all SVs are touched. A key empirical observation is that this approach can tolerate very approximate nearest-neighbor orderings. In experiments, SVs and queries were projected to a subspace comprising the top few principal- component dimensions and neighbor orderings were computed in that subspace. This approach ensured that the overhead of the nearest-neighbor computations was insignificant, relative to that of the exact KM computation.

Mazzoni, Dominic↗
DOE OSTI2022

Quantum advantage for differential equation analysis

Quantum algorithms for differential equation solving, data processing, and machine learning potentially offer an exponential speedup over all known classical algorithms. However, there also exist obstacles to obtaining this potential speedup in useful problem instances. The essential obstacle for quantum differential equation solving is that outputting useful information may require difficult postprocessing, and the essential obstacle for quantum data processing and machine learning is that inputting the data is a difficult task just by itself. In this study, we demonstrate that, when combined, these difficulties solve one another. We show how the output of quantum differential equation solving can serve as the input for quantum data processing and machine learning, allowing dynamical analysis in terms of principal components, power spectra, and wavelet decompositions. To illustrate this, we consider continuous-time Markov processes on epidemiological and social networks. These quantum algorithms provide an exponential advantage over existing classical Monte Carlo methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Dimension Reduction and Redundancy Removal through Successive Schmidt Decompositions

Quantum computers are believed to have the ability to process huge data sizes, which can be seen in machine learning applications. In these applications, the data, in general, are classical. Therefore, to process them on a quantum computer, there is a need for efficient methods that can be used to map classical data on quantum states in a concise manner. On the other hand, to verify the results of quantum computers and study quantum algorithms, we need to be able to approximate quantum operations into forms that are easier to simulate on classical computers with some errors. Motivated by these needs, in this paper, we study the approximation of matrices and vectors by using their tensor products obtained through successive Schmidt decompositions. We show that data with distributions such as uniform, Poisson, exponential, or similar to these distributions can be approximated by using only a few terms, which can be easily mapped onto quantum circuits. The examples include random data with different distributions, the Gram matrices of iris flower, handwritten digits, 20newsgroup, and labeled faces in the wild. Similarly, some quantum operations, such as quantum Fourier transform and variational quantum circuits with a small depth, may also be approximated with a few terms that are easier to simulate on classical computers. Furthermore, we show how the method can be used to simplify quantum Hamiltonians: In particular, we show the application to randomly generated transverse field Ising model Hamiltonians. The reduced Hamiltonians can be mapped into quantum circuits easily and, therefore, can be simulated more efficiently.

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 OSTI2022

Group-Invariant Quantum Machine Learning

Quantum machine learning (QML) models are aimed at learning from data encoded in quantum states. Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model) are likely to have trainability and generalization issues, especially for large problem sizes. As such, it is fundamental to develop schemes that encode as much information as available about the problem at hand. In this work we present a simple, yet powerful, framework where the underlying invariances in the data are used to build QML models that, by construction, respect those symmetries. These so-called group-invariant models produce outputs that remain invariant under the action of any element of the symmetry group $\mathfrak{G}$ associated with the dataset. We present theoretical results underpinning the design of $\mathfrak{G}$-invariant models, and exemplify their application through several paradigmatic QML classification tasks, including cases when $\mathfrak{G}$ is a continuous Lie group and also when it is a discrete symmetry group. Notably, our framework allows us to recover, in an elegant way, several well-known algorithms for the literature, as well as to discover new ones. Taken together, we expect that our results will help pave the way towards a more geometric and group-theoretic approach to QML model design.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2007

Automated Recognition of 3D Features in GPIR Images

A method of automated recognition of three-dimensional (3D) features in images generated by ground-penetrating imaging radar (GPIR) is undergoing development. GPIR 3D images can be analyzed to detect and identify such subsurface features as pipes and other utility conduits. Until now, much of the analysis of GPIR images has been performed manually by expert operators who must visually identify and track each feature. The present method is intended to satisfy a need for more efficient and accurate analysis by means of algorithms that can automatically identify and track subsurface features, with minimal supervision by human operators. In this method, data from multiple sources (for example, data on different features extracted by different algorithms) are fused together for identifying subsurface objects. The algorithms of this method can be classified in several different ways. In one classification, the algorithms fall into three classes: (1) image-processing algorithms, (2) feature- extraction algorithms, and (3) a multiaxis data-fusion/pattern-recognition algorithm that includes a combination of machine-learning, pattern-recognition, and object-linking algorithms. The image-processing class includes preprocessing algorithms for reducing noise and enhancing target features for pattern recognition. The feature-extraction algorithms operate on preprocessed data to extract such specific features in images as two-dimensional (2D) slices of a pipe. Then the multiaxis data-fusion/ pattern-recognition algorithm identifies, classifies, and reconstructs 3D objects from the extracted features. In this process, multiple 2D features extracted by use of different algorithms and representing views along different directions are used to identify and reconstruct 3D objects. In object linking, which is an essential part of this process, features identified in successive 2D slices and located within a threshold radius of identical features in adjacent slices are linked in a directed-graph data structure. Relative to past approaches, this multiaxis approach offers the advantages of more reliable detections, better discrimination of objects, and provision of redundant information, which can be helpful in filling gaps in feature recognition by one of the component algorithms. The image-processing class also includes postprocessing algorithms that enhance identified features to prepare them for further scrutiny by human analysts (see figure). Enhancement of images as a postprocessing step is a significant departure from traditional practice, in which enhancement of images is a preprocessing step.

Park, Han↗
DOE OSTI2024

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗