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At least 451 records · Page 25

nuclear-score-maximization v1.0

This software library presents efficient and multithreaded implementations of matrix low rank approximation via column selection in C++17 code. The algorithms are described in Fornace, Mark, and Michael Lindsey. "Column and row subset selection using nuclear scores: algorithms and theory for Nystro m approximation, CUR decomposition, and graph Laplacian reduction." arXiv preprint arXiv:2407.01698 (2024). The presented methods are by-and-large ver novel, have provable approximation guarantees, multiple use-cases, and exhibit higher quality approximations on a variety of studied examples.

Fornace, Mark↗

A Comparison of Three Algorithms for Orion Drogue Parachute Release

The Orion Multi-Purpose Crew Vehicle is susceptible to ipping apex forward between drogue parachute release and main parachute in ation. A smart drogue release algorithm is required to select a drogue release condition that will not result in an apex forward main parachute deployment. The baseline algorithm is simple and elegant, but does not perform as well as desired in drogue failure cases. A simple modi cation to the baseline algorithm can improve performance, but can also sometimes fail to identify a good release condition. A new algorithm employing simpli ed rotational dynamics and a numeric predictor to minimize a rotational energy metric is proposed. A Monte Carlo analysis of a drogue failure scenario is used to compare the performance of the algorithms. The numeric predictor prevents more of the cases from ipping apex forward, and also results in an improvement in the capsule attitude at main bag extraction. The sensitivity of the numeric predictor to aerodynamic dispersions, errors in the navigated state, and execution rate is investigated, showing little degradation in performance.

Matz, Daniel A.↗

Sensor Selection and Data Validation for Reliable Integrated System Health Management

For new access to space systems with challenging mission requirements, effective implementation of integrated system health management (ISHM) must be available early in the program to support the design of systems that are safe, reliable, highly autonomous. Early ISHM availability is also needed to promote design for affordable operations; increased knowledge of functional health provided by ISHM supports construction of more efficient operations infrastructure. Lack of early ISHM inclusion in the system design process could result in retrofitting health management systems to augment and expand operational and safety requirements; thereby increasing program cost and risk due to increased instrumentation and computational complexity. Having the right sensors generating the required data to perform condition assessment, such as fault detection and isolation, with a high degree of confidence is critical to reliable operation of ISHM. Also, the data being generated by the sensors needs to be qualified to ensure that the assessments made by the ISHM is not based on faulty data. NASA Glenn Research Center has been developing technologies for sensor selection and data validation as part of the FDDR (Fault Detection, Diagnosis, and Response) element of the Upper Stage project of the Ares 1 launch vehicle development. This presentation will provide an overview of the GRC approach to sensor selection and data quality validation and will present recent results from applications that are representative of the complexity of propulsion systems for access to space vehicles. A brief overview of the sensor selection and data quality validation approaches is provided below. The NASA GRC developed Systematic Sensor Selection Strategy (S4) is a model-based procedure for systematically and quantitatively selecting an optimal sensor suite to provide overall health assessment of a host system. S4 can be logically partitioned into three major subdivisions: the knowledge base, the down-select iteration, and the final selection analysis. The knowledge base required for productive use of S4 consists of system design information and heritage experience together with a focus on components with health implications. The sensor suite down-selection is an iterative process for identifying a group of sensors that provide good fault detection and isolation for targeted fault scenarios. In the final selection analysis, a statistical evaluation algorithm provides the final robustness test for each down-selected sensor suite. NASA GRC has developed an approach to sensor data qualification that applies empirical relationships, threshold detection techniques, and Bayesian belief theory to a network of sensors related by physics (i.e., analytical redundancy) in order to identify the failure of a given sensor within the network. This data quality validation approach extends the state-of-the-art, from red-lines and reasonableness checks that flag a sensor after it fails, to include analytical redundancy-based methods that can identify a sensor in the process of failing. The focus of this effort is on understanding the proper application of analytical redundancy-based data qualification methods for onboard use in monitoring Upper Stage sensors.

Garg, Sanjay↗

Application of Adjoint Methodology in Various Aspects of Sonic Boom Design

One of the advances in computational design has been the development of adjoint methods allowing efficient calculation of sensitivities in gradient-based shape optimization. This paper discusses two new applications of adjoint methodology that have been developed to aid in sonic boom mitigation exercises. In the first, equivalent area targets are generated using adjoint sensitivities of selected boom metrics. These targets may then be used to drive the vehicle shape during optimization. The second application is the computation of adjoint sensitivities of boom metrics on the ground with respect to parameters such as flight conditions, propagation sampling rate, and selected inputs to the propagation algorithms. These sensitivities enable the designer to make more informed selections of flight conditions at which the chosen cost functionals are less sensitive.

Rallabhandi, Sriram K.↗

The Localized Active Space Method with Unitary Selective Coupled Cluster

Here, we introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method, LAS-USCCSD first performs a classical LASSCF calculation, then selectively identifies the most important parameters (cluster amplitudes used to build the multireference UCC ansatz) for restoring interfragment interaction energy using this reduced set of parameters with the variational quantum eigensolver method. We benchmark LAS-USCCSD against LAS-UCCSD by calculating the total energies of (H 2 ) 2 , (H 2 ) 4 , and trans-butadiene, and the magnetic coupling constant for a bimetallic compound [Cr 2 (OH) 3 (NH 3 ) 6 ] 3+ . For these systems, we find that LAS-USCCSD reduces the number of required parameters and thus the circuit depth by at least 1 order of magnitude, an aspect which is important for the practical implementation of multireference hybrid quantum-classical algorithms like LAS-UCCSD on near-term quantum computers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian and LASSO Regressions for Comparative Permeability Modeling of Sandstone Reservoirs

In this research, Bayesian model averaging (BMA) and least absolute shrinkage and selection operator regression (LASSO) algorithms were adopted for the core permeability modeling as a function of well log and core measurements. More specifically, the core permeability (dependent factor) was modeled given the well log and core data (independent variables) and then predicted in non-cored intervals of a well in a sandstone formation. The BMA is a stochastic linear modeling and a Bayesian parameter selection. Among 50 linear models generated as a function of the independent variables and depicted in Occam’s window, the best model of the highest posterior probability is determined. The best model has the optimal subset parameters that most influences the response factor. The core permeability modeling was again conducted using the LASSO algorithm, which adopts a completely different way of modeling and subset selection by using the penalized least-squared equation. Both BMA and LASSO resulted in a very accurate prediction of the core permeability by achieving perfect measured and calculated permeability matching. Matches for the two algorithms were quantified by computing the adjusted R-squared and root-mean-squared prediction error. In addition, results of the BMA and LASSO were compared to the conventional multiple linear regression (LM). The LASSO algorithm led to an accurate matching similar to LM, but slightly better than BMA. Therefore, both BMA and LASSO represent integrated procedures for accurate permeability estimation similar to conventional regression analysis.

58 GEOSCIENCES↗

Optimal environmental and economic performance trade-offs for fifth generation district heating and cooling network topologies with waste heat recovery

Network topology greatly influences both the economic and environmental performance of fifth generation district heating and cooling (5GDHC) systems. In this study the optimal trade-offs between the environmental and economic performance of 5GDHC network topologies for a five-building district with waste heat recovery were explored. A life cycle assessment method was used to calculate the total life cycle CO 2 emissions (LCCO2) associated with the installation and operation of various network topologies. Twelve months of empirical data from a data center cooling system were analyzed to assess its suitability for integration into a 5GDHC system. The most suitable method for utilizing this waste heat was selected based on the ambient loop warm pipe setpoint, waste heat temperature, and district energy system configuration. A multi-objective optimization algorithm was used to select the 5GDHC network topology that provided the optimal trade-off between LCCO2 and life cycle cost (LCC). A trade-off parameter was employed to weigh the importance of each objective in the selection process. The results showed waste heat from the data center was suitable for integration into the 5GDHC system due to its availability and consistent temperature profile. When return temperatures of 25 °C or higher were available from the liquid-cooled system, direct pre-heating of the ambient loop warm pipe was found to be the most effective waste heat integration method. The selection of the network topology that provided the optimal trade-off between LCCO2 and LCC (optimal trade-off topology) was highly dependent on factors such as fuel prices, CO 2 prices, electricity CO 2 emissions factors, availability of waste heat, embodied CO 2 emissions associated with network installation and network infrastructure costs. Optimal trade-off topologies produced substantial LCCO2 reductions relative to corresponding LCC increases. LCCO2 reduction to LCC increase ratios from 5.78 to 117.79 were identified with CO 2 offset costs ranging from 4.77 to 60.08 ($/tCO 2 e).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A Comparative Study of Machine Learning Algorithms for Industry-Specific Freight Generation Model

According to Bureau of Transportation Statistics, the U.S. transportation system handled 14,329 million ton-miles of freight per day in 2020. Understanding the generation of these freight shipments is crucial for transportation researchers, planners, and policymakers to design and plan for a more efficient and connected freight transportation system. Traditionally, the freight generation modeling has been based on Ordinary Least Square (OLS) regression, although more advanced Machine Learning (ML) algorithms have been evaluated and proven to have excellent performance in various transportation applications in recent years. Furthermore, one modeling approach applied for one industry might not always be applicable for another as their freight generation logics can be quite different. The objective of this study is to apply and evaluate alternative ML algorithms in the estimation of freight generation for each of 45 industry types. Seven alternative ML algorithms, along with the base OLS regression, were evaluated and compared. In addition, the study considered different combinations of variables in both the original and logarithmic form as well as hyperparameters of those ML algorithms in the model selection for each industry type. The results showed statistically significant improvements in the root mean square error reduction by the alternative ML algorithms over the OLS for over 80% of cases. The study suggests utilizing the alternative ML algorithms can reduce the root mean square error by about 30%, depending on industry types.

97 MATHEMATICS AND COMPUTING↗

A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation

The central importance of large scale eigenvalue problems in scientific computation necessitates the development massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world's largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing excessive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions which will be explored in future work.

97 MATHEMATICS AND COMPUTING↗

A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation

The central importance of large-scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world’s largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing massive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions that will be explored in future work.

97 MATHEMATICS AND COMPUTING↗

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)]↗

Benchmarking for AI for Science

AI has been instrumental for recent developments in a number of domains of the sciences. With several hundred machine learning (ML) algorithms and models, and numerous AI-specific hardware platforms, a common quest for all scientists working on AI for Science is around the selection of machine learning algorithm(s) to solve their domain-specific scientific problems. A number of different initiatives around AI Benchmarking have been set up and have been useful in understanding the benefits of different ML algorithms for different tasks.However, with the majority of these AI Benchmarking initiatives focusing on the conventional notions of benchmarking, where the focus is purely runtime performance (such as training time or inference time), their suitability for benchmarking different ML algorithms for solving scientific problems has been viewed as a performance problem even though both are hardly the same. To make reasonable, explainable, and justifiable advancements in science using AI, it is critical to focus on the merits of these algorithms in handling different domain science problems. In other words, more emphasis must be given on Benchmarking for AI for Science than AI Benchmarking. The vision of the former is not only to assess the performance of ML algorithms, but also to assess, and understand the benefits and merits of different ML algorithms in handling scientific problems. Benchmarking for AI for Science, instead of pure performance focused AI Benchmarking, has several benefits: (i) it has the potential to offer advances in the sciences, much more rapidly than through pure performance-based AI methods, (ii) it will encourage the community to focus on developing better domain-specific AI techniques, particularly given the provision for being able to benchmark different techniques, and (iii) it will encourage hardware manufacturers to focus on developing science-specific hardware subsystems.

Thiyagalingam, Jeyan↗

Nonuniform visual pattern image sequence coding

Visual Pattern Image Sequence Coding (VPISC) is a pyramidal image coding scheme which utilizes human visual system (HVS) properties to achieve low bit rates while maintaining a good perceived image quality, all with extremely low computational cost. This paper describes extensions of VPISC, termed Foveal VPISC (FVPISC) and Adaptive VPISC (AVPISC). Both algorithms produce decreased bit rates by selectively allowing some image regions to be coded at low resolution. In FVPISC, a foveation criterion is used to select a region of interest. In AVPISC, the algorithm adaptively determines which regions require high-resolution coding in order to maintain uniform image quality over the entire image.

Silsbee, Peter L.↗

X-ray scaling relations from a complete sample of the richest maxBCG clusters

Here, we use a complete sample of 38 richest maxBCG clusters to study the ICM–galaxy scaling relations and the halo mass selection properties of the maxBCG algorithm, based on X-ray and optical observations. The clusters are selected from the two largest bins of optical richness in the Planck stacking work with the maxBCG richness N 200 ≥ 78. We analyse their Chandra and XMM–Newton data to derive the X-ray properties of the ICM. We then use the distribution of P(X|N), X = T X , L X , Y X , to study the mass selection P(M|N) of maxBCG. Compared with previous works based on the whole richness sample, a significant fraction of blended systems with boosted richness is skewed into this richest sample. Parts of the blended haloes are picked apart by the redMaPPer, an updated red-sequence cluster finding algorithm with lower mass scatter. Moreover, all the optical blended haloes are resolved as individual X-ray haloes, following the established L X -T X and L X -Y X relations. We further discuss that the discrepancy between ICM–galaxy scaling relations, especially for future blind stacking, can come from several factors, including miscentring, projection, contamination of low-mass systems, mass bias, and covariance bias. We also evaluate the fractions of relaxed and cool core clusters in our sample. Both are smaller than those from SZ or X-ray selected samples. Moreover, disturbed clusters show a higher level of mass bias than relaxed clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Gradient-Free Construction of Active Subspaces for Dimension Reduction in Complex Models with Applications to Neutronics

Recent developments in the field of reduced-order modeling---and, in particular, active subspace construction---have made it possible to efficiently approximate complex models by constructing low-order response surfaces based upon a small subspace of the original high-dimensional parameter space. These methods rely upon the fact that the response tends to vary more prominently in a few dominant directions defined by linear combinations of the original inputs, allowing for a rotation of the coordinate axis and a consequent transformation of the parameters. In this work, we discuss a gradient-free active subspace algorithm that is feasible for high-dimensional parameter spaces where finite-difference techniques are impractical. This analysis extends the gradient-free algorithm introduced in [A. Lewis, R. Smith, and B. Williams, Comput. Math. Appl., 72 (2016), pp. 1603--1615] in two significant ways: (i) we introduce an initialization algorithm to identify lower-dimensional subspaces of influential directions to seed the gradient-free algorithm for high-dimensional problems, and (ii) we analyze dimension selection criteria to verify the algorithms. Finally, we illustrate the initialized gradient-free active subspace algorithm for a neutronics example implemented with SCALE6.1 for input dimensions up to 7700.

97 MATHEMATICS AND COMPUTING↗

Feature selection with distance correlation

Choosing which properties of the data to use as input to multivariate decision algorithms—also known as feature selection—is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on distance correlation, and demonstrate its effectiveness on the tasks of boosted top- and W -tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

Characterization of Pulmonary Nodules Based on Features of Margin Sharpness and Texture

Lung cancer is the leading cause of cancer-related deaths in the world, and one of its manifestations occurs with the appearance of pulmonary nodules. The classification of pulmonary nodules may be a complex task to specialists due to temporal, subjective, and qualitative aspects. Therefore, it is important to integrate computational tools to the early pulmonary nodule classification process, since they have the potential to characterize objectively and quantitatively the lesions. In this context, the goal of this work is to perform the classification of pulmonary nodules based on image features of texture and margin sharpness. Computed tomography scans were obtained from a publicly available image database. Texture attributes were extracted from a co-occurrence matrix obtained from the nodule volume. Margin sharpness attributes were extracted from perpendicular lines drawn over the borders on all nodule slices. Feature selection was performed by different algorithms. Classification was performed by several machine learning classifiers and assessed by the area under the receiver operating characteristic curve, sensitivity, specificity, and accuracy. Highest classification performance was obtained by a random forest algorithm with all 48 extracted features. However, a decision tree using only two selected features obtained statistically equivalent performance on sensitivity and specificity.

62 RADIOLOGY AND NUCLEAR MEDICINE↗