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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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At least 37 records · Page 2

A New Hybrid Quantum-Classical Algorithm for Solving the Unit Commitment Problem

Solving problems related to planning and operations of large-scale power systems is challenging on classical computers due to their inherent nature as mixed-integer and nonlinear problems. Quantum computing provides new avenues to approach these problems. We develop a hybrid quantum-classical algorithm for the Unit Commitment (UC) problem in power systems which aims at minimizing the total cost while optimally allocating generating units to meet the hourly demand of the power loads. The hybrid algorithm combines a variational quantum algorithm (VQA) with a classical Benders-type heuristic. The resulting algorithm computes approximate solutions to UC in three stages: i) a collection of UC vectors capable meeting the power demand with lowest possible operating costs is generated based on VQA; ii) a classical sequential least squares programming (SLSQP) routine is leveraged to find the optimal power level corresponding to a predetermined number of candidate vectors; iii) in the last stage, the approximate solution of UC along with generating units power level combination is given. To demonstrate the effectiveness of the presented method, three different systems with 3 generating units, 10 generating units, and 26 generating units were tested for different time periods. In addition, convergence of the hybrid quantum-classical algorithm for select time periods is proven out on IonQ's Forte system.

Aboumrad, Willie [IonQ, Inc]↗

Numerical simulation projects in micromagnetics with Jupyter

We report a case study where an existing materials science course was modified to include numerical simulation projects on the micromagnetic behavior of materials. The Ubermag micromagnetic simulation software package is used in order to solve problems computationally. The simulation software is controlled through the Python code in Jupyter notebooks. Our experience is that the self-paced problem-solving nature of the project work can facilitate a better in-depth exploration of the course contents. We discuss which aspects of the Ubermag and the project Jupyter ecosystem have been beneficial for the students' learning experience and which could be transferred to similar teaching activities in other subject areas.

97 MATHEMATICS AND COMPUTING↗

MORS Phalax Ad for Systems Analysis

At Lawrence Livermore National Laboratory, applying cutting-edge science and technology to challenging security questions is an everyday thing. Systems Analysis is one way we solve problems—by bringing analytic rigor to missions like strategic deterrence and critical infrastructure defense. Working with the brightest minds in science, technology, and engineering, systems analysts at LLNL bring state-of-the-art analytic tools to bear on problems of national importance. From ensuring the safety, security, and effectiveness of our nation’s nuclear stockpile to shaping the future of inertial fusion energy—if you have a penchant for problem-solving using modeling and analysis tools—we have a place for you.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Bi-fidelity Gradient-Based Approach for Nonlinear Well Logging Inverse Problems

Solving a non-linear inverse problem is challenging in computational science and engineering. Sampling based methods require a large number of model valuations; gradientbased methods require fewer model evaluations but only find the local minima. Multifidelity optimization combines the low fidelity model and the high-fidelity model to achieve both high accuracy and high efficiency. In this paper, we present a bi-fidelity approach to solve non-linear inverse problems. In the bi-fidelity inversion method, the low-fidelity model is used to acquire a good initial guess, and the high-fidelity model is used to locate the global minimum. Combined with a multi-start optimization scheme, the proposed approach significantly increases the possibility of finding the global minimum for nonlinear inverse problems with many local minima. The method is tested with two toy problems and then applied to an electromagnetic well logging inverse problem, which is difficult to solve using traditional gradient-based methods. The bi-fidelity method provides promising inversion results and can be easily applied to traditional gradient-based methods.

42 ENGINEERING↗

A Hybrid Approach for Solving Optimization Problems on Small Quantum Computers

Solving larger-sized problems is an important area of research in quantum computing. Designing hybrid quantum-classical algorithms is a promising approach to solving this. We discuss decomposition-based hybrid approaches for solving optimization problems and demonstrate them for applications related to community detection.

97 MATHEMATICS AND COMPUTING↗

Fusion Intelligence: A Paradigm for Merging Natural and Artificial Intelligence

Here, this article presents fusion intelligence (FI), a bio-inspired paradigm that synergistically integrates the intrinsic capabilities of intelligent biological organisms with the advanced potential of artificial intelligence (AI)-driven systems. FI harnesses the unique intelligence, sensing, actuation, and mobility attributes of living organisms, such as honeybees, blending these with the sophisticated data-driven problem-solving functionalities of AI. By bridging the gap between natural intelligence (NI) and AI, FI can transform how humans interact with and harness the capabilities of both natural and artificial systems. This article presents the model of FI and its application to solve practical problems, discusses the challenges and future directions of FI research, emphasizing a generalized approach to solve complex problems, where AI can observe/control NI in a closed-loop system. We demonstrate the potential for FI to enhance the performance of an agricultural IoT system via a simulated case study, which achieves 50% improvement in the efficacy of insect pollination (entomophily).

47 OTHER INSTRUMENTATION↗

John Grant and the multifaceted nature of true professionalism: Personal perspective

Consideration of the elements that contribute to professional and scientific impact is relevant in a volume honoring John Grant for two reasons. First, John has contributed in many ways to both advancing the methodology and the practical application of surface-analytical tools to understanding surfaces and interfaces of technological importance. The second reason is a little more complex. In an era when there is an effort to quantify contributions in various ways (e.g., citations, H-index, number of publications) and when social media seems, at least anecdotally, to lead a younger generation of scientists to be less involved in traditional professional activities, it is appropriate to examine the nature of the activities that make a lasting contribution to the advancement of science and technology and the professional community that makes progress possible. The multifaceted nature of John’s professional activities provides an appropriate background for exploring the nature of professionalism. With no reservations one can say that the foundation of professionalism is rooted in a scientist’s expertise in some area of research or practice. This expertise might be measured in numerous ways depending upon the field and could include numbers of publications, citations, patents, problems solved, research support obtained, or students produced. These “products” may or may not be readily visible to the community at large. Chuck Wagner – a pioneer in XPS, developer of an empirical set of XPS sensitivity factors and the modified Auger-parameter plot, and winner of the AVS Nerken Award in 1989 – observed that he could not publish or talk about 90% of the work he had done when working for Shell Oil. However, based on XPS capability developments that he could publish, he had a major impact on the development and application of XPS. To some degree John Grant’s research fits this model as well. Much of his early work at the Air Force Materials Research Laboratory was directed at solving materials problems and this important and often ground-breaking work was not published. However, a great deal of creativity and development was required to enable surface-sensitive tools such as AES and XPS to become useful for solving critical problems, and this work could be published.

Baer, Donald R.↗

Solving Unit Commitment Problems with Demand Responsive Loads

This work focuses on using variations of the Frank-Wolfe (FW) algorithm for solving unit commitment problems with high volumes of demand responsive loads on the power grid. We present a formulation of the unit commitment problem with demand responsive loads. We then show through reformulation and relaxations of the problem that variations of the Frank-Wolfe algorithm can be used to determine the time series decisions for the demand responsive loads. We show through computational experiments on the IEEE Reliability Test System that the timeseries of demand responsive load decisions obtained through our approach are near optimal and describe how large-scale parallel implementations of our approach can be highly computationally efficient.

demand response↗

Deep Learning for Enhancing Fault Tolerant Capabilities of Scientific Workflows

Deep Learning for Enhancing Fault TolerantCapabilities of Scientific WorkflowsAlok Singh, Ilkay AltintasSan Diego Supercomputer Center, UCSDLa Jolla, CA, USA{a1singh, ialtintas}@ucsd.eduMalachi Schram, Nathan TallentPacific Northwestern National LaboratoryRichland, WA, USA{malachi.schram, nathan.tallent}@pnnl.govAbstract-In the history of Computer Science, the act of ‘delegation’ has been the greatest multiplier of society’s problem-solving ability. A scientist working on detecting anomalies in a phenomenon, does not need to re-invent matrix multiplication techniques to solve her problem. Scientific workflows provide ultimate ‘delegation’ mechanism -where a domain scientist can completely forget the specifics of ‘how’ her program will execute on a large cluster in an efficient and cost-effective manner and can instead focus on the mathematical formulation and theoretical robustness of her solution. We present here an approach that directly aims to make the execution of Scientific Workflows more reliable, robust and efficient. We aim that the work presented in this paper will propel the larger effort, from the scientific workflow community, of making scientific workflow execution as simple, efficient and robust as a JOIN operation in a modern database. Specifically, we apply Deep Learning techniques to develop a mechanism that forecasts the final state (success or failure) of a dynamic job in a large-scale particle physics experiment, with minimal data gathering, and as early as possible in job’s life cycle. The key advantage of having a predictive mechanism to identify and anticipate failure-prone jobs is the potential for designing intelligent Fault Tolerance mechanisms to handle anomalous events. We achieve a 14% improvement in computational resources utilization, and an overall classification accuracy of 85% on real tasks executed in a High Energy Physics Computing workflow.To the best of our knowledge, this is the most exhaustive and first of its kind study of neural network architectures in context of a real-dataset profiled from a large-scalescientific workflow.

deep learning↗

Solving discontinuous problems with pseudospectral methods [Slides]

Pseudospectral methods are a highly accurate means of solving continuous problems. They suffer the Gibbs’ phenomenon in presence of discontinuities. The Gibbs phenomenon can be robustly removed in post-processing via edge detection and mollification (arXiv:1712.09952, Piotrowska et al. in prep.) Taking advantage of the robustness of mollification, we are currently extending our working framework to 2D.

97 MATHEMATICS AND COMPUTING↗

Autonomous Noether Boundary-Value Problems not Solved with Respect to the Derivative

In monographs of N. V. Azbelev, A. M. Samoilenko, and A. A. Boichuk, constructive methods of study of Noether boundary-value problems have been developed. These methods continue the investigation of periodic problems stated by H. Poincaré, A. M. Lyapunov, N. M. Krylov, N. N. Bogolyubov, I. G. Malkin, and O. Veivoda by the methods of small parameter. We propose an improved scheme of study of autonomous Noether boundary-value problems for nonlinear systems in critical cases. In the case of multiple roots of the equation for generating constants, we obtain sufficient conditions of existence of solutions to an autonomous boundary-value problem not solved with respect to the derivative. The effectiveness of the scheme proposed is illustrated by an example of the periodic problem for the Liénard equation.

97 MATHEMATICS AND COMPUTING↗

Timely Reporting of Heavy Hitters Using External Memory

Given an input stream S of size N, a Φ-heavy hitter is an item that occurs at least ΦN times in S. The problem of finding heavy-hitters is extensively studied in the database literature. In this work, we study a real-time heavy-hitters variant in which an element must be reported shortly after we see its T = Φ N-th occurrence (and hence it becomes a heavy hitter). We call this the Timely Event Detection (TED) Problem. The TED problem models the needs of many real-world monitoring systems, which demand accurate (i.e., no false negatives) and timely reporting of all events from large, high-speed streams with a low reporting threshold (high sensitivity). Like the classic heavy-hitters problem, solving the TED problem without false-positives requires large space (Ω (N) words). Thus in-RAM heavy-hitters algorithms typically sacrifice accuracy (i.e., allow false positives), sensitivity, or timeliness (i.e., use multiple passes). We show how to adapt heavy-hitters algorithms to external memory to solve the TED problem on large high-speed streams while guaranteeing accuracy, sensitivity, and timeliness. Our data structures are limited only by I/O-bandwidth (not latency) and support a tunable tradeoff between reporting delay and I/O overhead. With a small bounded reporting delay, our algorithms incur only a logarithmic I/O overhead. We implement and validate our data structures empirically using the Firehose streaming benchmark. Multi-threaded versions of our structures can scale to process 11M observations per second before becoming CPU bound. In comparison, a naive adaptation of the standard heavy-hitters algorithm to external memory would be limited by the storage device’s random I/O throughput, i.e., ≈100K observations per second.

97 MATHEMATICS AND COMPUTING↗

Learning to Optimize Variational Quantum Circuits to Solve Combinatorial Problems

Quantum computing is a computational paradigm with the potential to outperform classical methods for a variety of problems. Proposed recently, the Quantum Approximate Optimization Algorithm (QAOA) is considered as one of the leading candidates for demonstrating quantum advantage in the near term. QAOA is a variational hybrid quantum-classical algorithm for approximately solving combinatorial optimization problems. The quality of the solution obtained by QAOA for a given problem instance depends on the performance of the classical optimizer used to optimize the variational parameters. In this paper, we formulate the problem of finding optimal QAOA parameters as a learning task in which the knowledge gained from solving training instances can be leveraged to find high-quality solutions for unseen test instances. To this end, we develop two machine-learning-based approaches. Our first approach adopts a reinforcement learning (RL) framework to learn a policy network to optimize QAOA circuits. Our second approach adopts a kernel density estimation (KDE) technique to learn a generative model of optimal QAOA parameters. In both approaches, the training procedure is performed on small-sized problem instances that can be simulated on a classical computer; yet the learned RL policy and the generative model can be used to efficiently solve larger problems. Furthermore, extensive simulations using the IBM Qiskit Aer quantum circuit simulator demonstrate that our proposed RL- and KDE-based approaches reduce the optimality gap by factors up to 30.15 when compared with other commonly used off-the-shelf optimizers.

97 MATHEMATICS AND COMPUTING↗

Combining Hadoop with MPI to Solve Metagenomics Problems that are both Data- and Compute-intensive

Metagenomics, the study of all microbial species cohabitants in an environment, usually produces large amount of sequence data varying from several GBs to a few TBs. Analyzing metagenomics data includes both data-intensive and compute-intensive steps, making the entire process hard to scale. Here we aim to optimize a metagenomics application that partitions the shortgun metagenomics sequences based on their species of origin. Our solution combines MapReduce-based BioPig analytic toolkit with MPI to provide scalability in respective to both data and compute. We also made some improvements to the existing BioPig toolkit by using simplified data types and compressed k-mer storage. These optimizations leads up to 193× speedup for the computing-intensive step and 9.6× speedup over the entire pipeline. Our optimized application is also capable of processing datasets that are 16 times larger on the same hardware platform. These conclusions indicate integrating heterogeneous technologies such as Hadoop and MPI is quite efficient to solve large genomics problems that are both data-intensive and compute-intensive.

97 MATHEMATICS AND COMPUTING↗

Quantitative Risk Management - Risk Informed Decision Making on High-Risk Waste Remediation Projects - 19022

For every $1 billion invested in projects, $97 million is wasted due to poor project performance. That means 9.7% of money spent on projects is wasted due to poor risk and uncertainty management. High-risk projects, similar to those in waste remediation, have the most to lose. A solid quantitative risk management program is one of the keys to increasing the likelihood that a project will succeed. A quantitative risk program solves two major problems that challenge the effective management of risk and uncertainty: 1. Risks arise at all levels of an organization; however, not all organizational levels have an effective way to identify and resolve them. This can lead to risks that, even if identified, are not reported. 2. Decision-makers are often forced to operate solely on intuition when implementing mitigation strategies, not fully understanding the effects that certain decisions have on the program's cost and schedule. A quantitative risk program uses a risk register and builds it into the project/program integrated schedule to assess the impact of these risks, typically at the 80% confidence contingency level for specific milestones and/or project completion. Implementing a quantitative risk program drives a forward-thinking, proactive mentality to problem solving into all levels of the organization. A healthy risk program for regular reporting and communication ensures that all members of an organization are thinking about risks and using their communication channels to resolve them. It gives a method of communication and incentive for all levels in the organization and helps to ensure that risks will be reported and resolved. Pacific Northwest National Laboratory (PNNL) has developed tools and methods that provide a level of realism for analyzing different scenarios and estimating contingency that does not exist in the standard industry risk tool kit. These tools and methods provide decision-makers with actionable, quantitatively based information to guide their decision making. The first tool is a probabilistic branching risk model for mitigation strategies. Current quantitative risk analysis tools in the industry simulate two cases: fully mitigated and un-mitigated. In the fully mitigated case, the user assumes that every planned mitigation activity is successful. In the un-mitigated case, the user assumes that none are successful. The truth lies between these two extremes. The PNNL team has developed a probabilistic risk model for mitigation scenarios that includes a probability that a mitigation activity will succeed and a probability that a mitigation action will be funded. These probabilities are elicited from subject matter experts and ensure that the contingency calculations at the specified confidence are approaching reality. The second tool developed at PNNL is the Risk Box, which is a tool that integrates with different scenarios in the risk register. For example, say the user is faced with two different and mutually exclusive mitigation actions to reduce a risk. The Risk Box methodology performs the contingency calculations and then displays them on a time-phased graph that shows how each scenario reduces the risk contingency needed on the project/program. This graph then provides quantitative information to show decision-makers which mitigation action provides the greatest reduction (cost and schedule) in risk contingency for the program. Implementing these and other tools within a structured risk program increases the likelihood that a project will come in on schedule and budget, ensures that all personnel are proactively thinking about problems and resolutions, creates communication channels for all members to submit and resolve potential problems, produces a prioritized list of risk rankings to focus leadership on issues that may cause the biggest problems, and implements processes that drive updates to the risk program as the risk profile changes. PNNL has been developing these methods and using them on projects for over 20 years. They have been successfully applied on waste management projects, high-tech research and development projects, and construction projects, and they continue to be used on a number of U.S. Department of Energy projects today. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Narrowing lab–to–market gaps: Device innovations in fuel generation, solar–cell, and photodetection

Academic translational research efforts to industry are often an underlying sought–after goal among various researchers. Through the interchanges of research endeavors between academia–industry, great innovations can/has been achieved that cater to the real–world application by bridging “industrially relevant” problem solving with pursuing fundamental studies. It is pertinent that most of the studies from university–level research works may not translate into demonstrable market products due to various reasons. Funding support, individual researcher goals, socioeconomic factors, and most importantly the technical know–how of generating revenue strategies for startups, are a few of the factors that have slowed the pace of collaborative efforts. However, we believe that the most crucial component is the identification of the critical parameters that solve long–standing problems that hinder the scale–up of the lab scale research into marketable products considering the techno–economic analysis. Here, to illustrate this, we take the three most relevant examples of devices for fuel generation, devices to utilize solar radiation, and devices for detection and other related applications. In this perspective, we provide an in–depth case study of each of these critical parameters to comment on the direction of research avenues that can serve as step–stones for the commercialization of university–level lab research studies.

42 ENGINEERING↗