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At least 955 records · Page 53

A Provably Accurate Randomized Sampling Algorithm for Logistic Regression

In statistics and machine learning, logistic regression is a widely-used supervised learning technique primarily employed for binary classification tasks. When the number of observations greatly exceeds the number of predictor variables, we present a simple, randomized sampling-based algorithm for logistic regression problem that guarantees high-quality approximations to both the estimated probabilities and the overall discrepancy of the model. Our analysis builds upon two simple structural conditions that boil down to randomized matrix multiplication, a fundamental and well-understood primitive of randomized numerical linear algebra. We analyze the properties of estimated probabilities of logistic regression when leverage scores are used to sample observations, and prove that accurate approximations can be achieved with a sample whose size is much smaller than the total number of observations. To further validate our theoretical findings, we conduct comprehensive empirical evaluations. Overall, our work sheds light on the potential of using randomized sampling approaches to efficiently approximate the estimated probabilities in logistic regression, offering a practical and computationally efficient solution for large-scale datasets.

Chowdhury, Agniva↗

Regional Source-Type Discrimination Using Nonlinear Alignment Algorithms

The discrimination problem in seismology aims to accurately classify different underground source types based on local, regional, and/or teleseismic observations of ground motion. Typical discriminant approaches are rooted in fundamental, physics-based differences in radiation pattern or wave excitation, which can be frequency-dependent and may not make use of the full waveform. In this article, we explore whether phase and amplitude distances derived from dynamic time warping (DTW) and elastic shape analysis (ESA) can inform event discrimination. We demonstrate the ability to distinguish underground point sources using synthetic waveforms calculated for a 1D Earth model and various source mechanisms. We then apply the method to recorded data from events in the Korean Peninsula, which includes declared nuclear explosions, a collapse event, and naturally occurring earthquakes. Phase and amplitude distances derived from DTW and ESA are then used to classify the event types via dendrogram and k-nearest-neighbor clustering analyses. Using information from the full waveform, we show how different underground sources can be distinguished at regional distances. We highlight the potential of these nonlinear alignment algorithms for discrimination and comment on ways we can extend the framework presented here.

58 GEOSCIENCES↗

An Evolutionary Algorithm Approach to Multi-Pass ERL Optics Design

An Energy Recovery Experiment at CEBAF (ER@CEBAF) is aimed at demonstrating high energy, low current, multi-pass energy recovery at the existing 12 GeV CEBAF accelerator. The beam break-up instability, limiting the maximum beam current, can be controlled through minimizing beta functions for the lowest energy pass, which gives a preference to strongly focusing optics, e.g. a semi-periodic FODO lattice. On the other hand, one needs to limit beta function excursions, caused by under focusing, at the higher energy passes, which in turn favors weakly focusing linac optics. Balancing both effects is the main objective of proposed multi-pass linac optics optimization. Here, we discuss an optics design process for ER@CEBAF transverse optics using a genetic algorithm.

Neththikumara, I.↗

NISQ algorithm for the matrix elements of a generic observable

The calculation of off-diagonal matrix elements has various applications in fields such as nuclear physics and quantum chemistry. In this paper, we present a noisy intermediate scale quantum algorithm for estimating the diagonal and off-diagonal matrix elements of a generic observable in the energy eigenbasis of a given Hamiltonian without explicitly preparing its eigenstates. By means of numerical simulations we show that this approach finds many of the matrix elements for the one and two qubits cases. Specifically, while in the first case, one can initialize the ansatz parameters over a broad interval, in the latter the optimization landscape can significantly slow down the speed of convergence and one should therefore be careful to restrict the initialization to a smaller range of parameters.

Physics↗

Exascale Algorithms and Software for Lattice Field Theory in High Energy Physics: Searching Beyond the Standard Model

The Boston University component has focused on the algorithmic development of new Multigrid solver for the critical kernel for the Dirac propagators that dominated the both simulation require for lattice ensemble and the analysis of physical correlation functions. Progress on this has meet the above objects, even exceeding them a bit. The result is the beginning if multiscale lattice QCD applicable to future Exascale hardware and the development of the QUDA software for NVIDIA GPUs to give near optimal performance. As we approach exascale hardware and computation at that scale this provides the infrastructure for further advances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Narrow Slot Algorithm

We summarize the narrow slot algorithms, including the thick electrically small depth case, conductive gaskets, the deep general depth case, multiple fasteners along the length, and finally varying slot width.

97 MATHEMATICS AND COMPUTING↗

Development of Gamma Background Radiation Digital Twin with Machine Learning Algorithms: Application of Unsupervised Machine Learning to Detection of Anomalies and Nuisances in Gamma Background Radiation Environmental Screening Data

Environmental screening of gamma radiation consists of detecting weak nuisance and anomaly signal in the presence of strong and highly varying background. In a typical scenario, a mobile detector-spectrometer continuously measures gamma radiation spectra in short, e.g., one-second, signal acquisition intervals. The measurement data is a 2D matrix, where one dimension is gamma ray energy, and the other dimension is the number of measurements or total time. In principle, gamma radiation sources can be detected and identified from the measured data by their unique spectral lines. Detecting sources from data measured in a search scenario is difficult due to the highly varying background because of naturally occurring radioactive material (NORM), and low signal-to-noise ratio (S/N) of spectral signal measured during one-second acquisition intervals. The objective of this work is to explore unsupervised machine learning (ML) algorithms for development of a digital twin of gamma radiation background, and for detection and identification of weak nuisances and anomalies events in the presence of highly fluctuating background. In one segment of work, we developed a gamma background estimation model using a Longshort term memory (LSTM) network for one-step CPS time series prediction. The LSTM model was validated with two data sets of measurements from two independent NaI detectors positioned on a mobile platform. The data sets contained background radiation only and no orphan isotope sources. The LSTM model was constructed and tested using data from one of the detectors. Performance of the LSTM model was validate through one-step prediction of CPS time series of another NaI detector without re-training. This approach allows to create a digital twin for nuclear background estimation. Using LSTM, it could be possible to detect a source through subtraction of the estimated counts from the measured background. In another segment of work, we investigated detection of gamma emitting sources in the presence of complex background using unsupervised machine learning. Spectral lines of isotopes are difficult to observe in one-second measurements. Averaging over the entire measurement campaign data set reveals spectral lines of most common background isotopes. Spectral lines of orphan sources, which might appear only in a few measurements during the campaign, will be washed out if averaging is performed over the entire measurement data set. The approach we have explored consists of extracting one-second measurements containing weak spectral features through data clustering. Averaging one-second spectra in a cluster should reveal the presence of anomaly sources. We created two ML models using K-means clustering and Neural Network Self-organizing Map (SOM). Performance of these ML models was benchmarked using search data. One data set contained 137 Cs source, and another dataset contained 131 I source.

54 ENVIRONMENTAL SCIENCES↗

A Publicly Available, Annotated Dataset for Naturalistic Driving Study and Computer Vision Algorithm Development

Oak Ridge National Laboratory developed and implemented a data collection effort to create a dataset for use in evaluating and testing algorithms for analyzing driver behavior under controlled settings for support of the Federal Highway Administration’s Exploratory Advanced Research Program. This collection is called the ORNL Naturalistic Driving Study Sample (ONDSS). The dataset is designed to emulate aspects of the Second Strategic Highway Research Project (SHRP2), which contained a massive naturalistic driving study (NDS) with over 3000 drivers between 2010 and 2013 using their personal vehicles, with over 4300 person-years of data collected [HANKEY].

42 ENGINEERING↗

A Test Bed for Evaluating Frequency Estimation Algorithms in Synthetic Inertia Control: User Manual

As penetration of converter interfaced generators (CIGs) increases, the need for CIG frequency control participation increases. Traditionally, research in this area has been performed using positive sequence simulation software, which provides voltage magnitude and phase measurements, but not point-on-wave (POW) measurements. This means that the effect of frequency estimation algorithms cannot be accurately modeled, especially when the voltage waveform is distorted by faults or load connection events. This report serves as a user manual for an electromagnetic transient simulation testbed, which allows for accurate modeling of frequency estimation and control techniques.

42 ENGINEERING↗

Simple and efficient algorithms for training machine learning potentials to force data

Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be expensive to obtain. A quantum simulation often provides all atomic forces, in addition to the total energy of the system. These forces provide much more information than the energy alone. It may appear that training a model to this large quantity of force data would introduce significant computational costs. Actually, training to all available force data should only be a few times more expensive than training to energies alone. Here, we present a new algorithm for efficient force training, and benchmark its accuracy by training to forces from real-world datasets for organic chemistry and bulk aluminum.

74 ATOMIC AND MOLECULAR PHYSICS↗

Application of a machine learning algorithm (XGBoost) to offline RHIC luminosity optimization

The operation parameter optimization in 2020 RHIC low energy run is difficult. First, the RHIC luminosity is affected by many RHIC operation parameters, as well as affected by many Low Energy RHIC electron Cooling (LEReC) operation parameters. Second, the luminosity signal in this run is noisy and not sensitive to these parameter changes, especially when these parameters are very close to their optimized values. It is not easy to distinguish the effects of one parameter from all other operation parameters separately. Therefore, it is difficult to optimize the luminosity by varying these parameters one by one. To find a way for luminosity optimization, we analyze some operation parameters via a machine learning algorithm - XGBoost. After constructing a black-box surrogate model from XGBoost and plotting their partial dependency plots (PDF) and SHAP value plots for different operation parameters, we can find the effects of an individual parameter on the RHIC luminosity and optimize it accordingly.

43 PARTICLE ACCELERATORS↗

Advances in Mixed Precision Algorithms: 2021 Edition

Over the last year, the ECP xSDK-multiprecision effort has made tremendous progress in developing and deploying new mixed precision technology and customizing the algorithms for the hardware deployed in the ECP flagship supercomputers. The effort also has succeeded in creating a cross-laboratory community of scientists interested in mixed precision technology and now working together in deploying this technology for ECP applications. In this report, we highlight some of the most promising and impactful achievements of the last year. Among the highlights we present are: Mixed precision IR using a dense LU factorization and achieving a 1.8× speedup on Spock; results and strategies for mixed precision IR using a sparse LU factorization; a mixed precision eigenvalue solver; Mixed Precision GMRES-IR being deployed in Trilinos, and achieving a speedup of 1.4× over standard GMRES; compressed Basis (CB) GMRES being deployed in Ginkgo and achieving an average 1.4× speedup over standard GMRES; preparing hypre for mixed precision execution; mixed precision sparse approximate inverse preconditioners achieving an average speedup of 1.2×; and detailed description of the memory accessor separating the arithmetic precision from the memory precision, and enabling memory-bound low precision BLAS 1/2 operations to increase the accuracy by using high precision in the computations without degrading the performance. We emphasize that many of the highlights presented here have also been submitted to peer-reviewed journals or established conferences, and are under peer-review or have already been published.

97 MATHEMATICS AND COMPUTING↗

Advances in Mixed Precision Algorithms: 2021 Edition

Over the last year, the ECP xSDK-multiprecision effort has made tremendous progress in developing and deploying new mixed precision technology and customizing the algorithms for the hardware deployed in the ECP flagship supercomputers. The effort also has succeeded in creating a cross-laboratory community of scientists interested in mixed precision technology and now working together in deploying this technology for ECP applications. In this report, we highlight some of the most promising and impactful achievements of the last year. Among the highlights we present are • Mixed precision IR using a dense LU factorization and achieving a 1.8× speedup on Spock; • Results and strategies for mixed precision IR using a sparse LU factorization; • A mixed precision eigenvalue solver; • Mixed Precision GMRES-IR being deployed in Trilinos, and achieving a speedup of 1.4× over standard GMRES; • Compressed Basis (CB) GMRES being deployed in Ginkgo and achieving an average 1.4× speedup over standard GMRES; • Preparing hypre for mixed precision execution; • Mixed precision sparse approximate inverse preconditioners achieving an average speedup of 1.2×; • Detailed description of the memory accessor separating the arithmetic precision from the memory precision, and enabling memory-bound low precision BLAS 1/2 operations to increase the accuracy by using high precision in the computations without degrading the performance. We emphasize that many of the highlights presented here have also been submitted to peer-reviewed journals or established conferences, and are under peer-review or have already been published.

97 MATHEMATICS AND COMPUTING↗

A simple levelset contact algorithm for large overlap removal and robust preloads

A simple approach to simulate contact between deformable objects is presented which relies on levelset descriptions of the Lagrangian geometry and an optimization-based solver. Modeling contact between objects remains a significant challenge for computational mechanics simulations. Common approaches are either plagued by lack of robustness or are exceedingly complex and require a significant number of heuristics. In contrast, the levelset contact approach presented herein is essentially heuristic free. Furthermore, the presented algorithm enables resolving and enforcing contact between objects with a significant amount of initial overlap. Examples demonstrating the feasibility of this approach are shown, including the standard Hertz contact problem, the robust removal of overlap between two overlapping blocks, and overlap-removal and pre-load for a bolted configuration.

42 ENGINEERING↗

Mapping Stochastic Devices to Probabilistic Algorithms

Probabilistic and Bayesian neural networks have long been proposed as a method to incorporate uncertainty about the world (both in training data and operation) into artificial intelligence applications. One approach to making a neural network probabilistic is to leverage a Monte Carlo sampling approach that samples a trained network while incorporating noise. Such sampling approaches for neural networks have not been extensively studied due to the prohibitive requirement of many computationally expensive samples. While the development of future microelectronics platforms that make this sampling more efficient is an attractive option, it has not been immediately clear how to sample a neural network and what the quality of random number generation should be. This research aimed to start addressing these two fundamental questions by examining basic “off the shelf” neural networks can be sampled through a few different mechanisms (including synapse “dropout” and neuron “dropout”) and examine how these sampling approaches can be evaluated both in terms of evaluating algorithm effectiveness and the required quality of random numbers.

97 MATHEMATICS AND COMPUTING↗

Towards memristor supremacy with novel machine learning algorithms

The von Neumann architecture for current computers is slowly showing signs of limitations, due to the finite bus rate between the RAM (memory) and the CPU (computing unit). In-Memory computing is an alternative to this architecture, which however is still in the early stages of development. Memristors are an analog and classical alternative, as these components can act both as a memory, or as a simple computing unit. When wired together, these can in fact be used for a variety of applications. During the course of our research, we have developed an in-depth experimental understanding of both the limitations and the real possibilities of these devices, and developed automated algorithms for their characterization; at the theoretical level, we have incorporated the experimental features to implement novel analog computing units for specific tasks. We have shown that memristors can tackle QUBO and cubic optimization problems, and exhibit tunneling phenomena.

97 MATHEMATICS AND COMPUTING↗