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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Uncovering Structure–Conductivity Relationships in Anion Exchange Membranes (AEMs) Using Interpretable Machine Learning

Anion exchange membranes (AEMs) play a vital role in the performance of water electrolyzers and fuel cells, yet their discovery and optimization remain challenging due to the complexity of structure–property relationships. In this study, we introduce a machine learning framework that leverages conditional graph neural networks (cGNNs) and descriptor-based models and a hybrid graph neural network (HGARE) to predict and interpret ionic conductivity. The descriptor-based pipeline employs principal component analysis (PCA), ablation, and SHAP analysis to identify factors governing anion conductivity, revealing electronic, topological, and compositional descriptors as key contributors. Beyond prediction, dimensionality reduction and clustering are performed by employing t-SNE and KMeans as well as SOM, which reveal distinct membranes clusters, some of which were enriched with high anion conductivity. Among graph-based approaches, the graph convolutional (GCN) achieved strong predictive performance, while the Hybrid Graph Autoencoder-Regressor Ensemble (HGARE) achieved the highest accuracy. Additionally, atom-level saliency maps from GCN provide spatial explanations for conductive behavior, revealing the importance of polarizable and flexible regions. This work contributes to the accelerated and data-driven design of high-performance AEMs.

Naghshnejad, Pegah [Department of Chemical Enginee↗
NASA NTRS1988

An intelligent allocation algorithm for parallel processing

The problem of allocating nodes of a program graph to processors in a parallel processing architecture is considered. The algorithm is based on critical path analysis, some allocation heuristics, and the execution granularity of nodes in a program graph. These factors, and the structure of interprocessor communication network, influence the allocation. To achieve realistic estimations of the executive durations of allocations, the algorithm considers the fact that nodes in a program graph have to communicate through varying numbers of tokens. Coarse and fine granularities have been implemented, with interprocessor token-communication duration, varying from zero up to values comparable to the execution durations of individual nodes. The effect on allocation of communication network structures is demonstrated by performing allocations for crossbar (non-blocking) and star (blocking) networks. The algorithm assumes the availability of as many processors as it needs for the optimal allocation of any program graph. Hence, the focus of allocation has been on varying token-communication durations rather than varying the number of processors. The algorithm always utilizes as many processors as necessary for the optimal allocation of any program graph, depending upon granularity and characteristics of the interprocessor communication network.

Carroll, Chester C.↗
NASA NTRS1988

Expert system validation in prolog

An overview of the Expert System Validation Assistant (EVA) is being implemented in Prolog at the Lockheed AI Center. Prolog was chosen to facilitate rapid prototyping of the structure and logic checkers and since February 1987, we have implemented code to check for irrelevance, subsumption, duplication, deadends, unreachability, and cycles. The architecture chosen is extremely flexible and expansible, yet concise and complementary with the normal interactive style of Prolog. The foundation of the system is in the connection graph representation. Rules and facts are modeled as nodes in the graph and arcs indicate common patterns between rules. The basic activity of the validation system is then a traversal of the connection graph, searching for various patterns the system recognizes as erroneous. To aid in specifying these patterns, a metalanguage is developed, providing the user with the basic facilities required to reason about the expert system. Using the metalanguage, the user can, for example, give the Prolog inference engine the goal of finding inconsistent conclusions among the rules, and Prolog will search the graph intantiations which can match the definition of inconsistency. Examples of code for some of the checkers are provided and the algorithms explained. Technical highlights include automatic construction of a connection graph, demonstration of the use of metalanguage, the A* algorithm modified to detect all unique cycles, general-purpose stacks in Prolog, and a general-purpose database browser with pattern completion.

Stock, Todd↗
NASA NTRS1992

Approximation methods for stochastic petri nets

Stochastic Marked Graphs are a concurrent decision free formalism provided with a powerful synchronization mechanism generalizing conventional Fork Join Queueing Networks. In some particular cases the analysis of the throughput can be done analytically. Otherwise the analysis suffers from the classical state explosion problem. Embedded in the divide and conquer paradigm, approximation techniques are introduced for the analysis of stochastic marked graphs and Macroplace/Macrotransition-nets (MPMT-nets), a new subclass introduced herein. MPMT-nets are a subclass of Petri nets that allow limited choice, concurrency and sharing of resources. The modeling power of MPMT is much larger than that of marked graphs, e.g., MPMT-nets can model manufacturing flow lines with unreliable machines and dataflow graphs where choice and synchronization occur. The basic idea leads to the notion of a cut to split the original net system into two subnets. The cuts lead to two aggregated net systems where one of the subnets is reduced to a single transition. A further reduction leads to a basic skeleton. The generalization of the idea leads to multiple cuts, where single cuts can be applied recursively leading to a hierarchical decomposition. Based on the decomposition, a response time approximation technique for the performance analysis is introduced. Also, delay equivalence, which has previously been introduced in the context of marked graphs by Woodside et al., Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's is slower, but the accuracy is generally better. Delay equivalence often fails to converge, while flow equivalent aggregation can lead to potentially bad results if a strong dependence of the mean completion time on the interarrival process exists.

Jungnitz, Hauke Joerg↗
NASA NTRS1993

Resource utilization model for the algorithm to architecture mapping model

The analytical model for resource utilization and the variable node time and conditional node model for the enhanced ATAMM model for a real-time data flow architecture are presented in this research. The Algorithm To Architecture Mapping Model, ATAMM, is a Petri net based graph theoretic model developed at Old Dominion University, and is capable of modeling the execution of large-grained algorithms on a real-time data flow architecture. Using the resource utilization model, the resource envelope may be obtained directly from a given graph and, consequently, the maximum number of required resources may be evaluated. The node timing diagram for one iteration period may be obtained using the analytical resource envelope. The variable node time model, which describes the change in resource requirement for the execution of an algorithm under node time variation, is useful to expand the applicability of the ATAMM model to heterogeneous architectures. The model also describes a method of detecting the presence of resource limited mode and its subsequent prevention. Graphs with conditional nodes are shown to be reduced to equivalent graphs with time varying nodes and, subsequently, may be analyzed using the variable node time model to determine resource requirements. Case studies are performed on three graphs for the illustration of applicability of the analytical theories.

Stoughton, John W.↗
NASA NTRS1994

On bottleneck partitioning k-ary n-cubes

Graph partitioning is a topic of extensive interest, with applications to parallel processing. In this context graph nodes typically represent computation, and edges represent communication. One seeks to distribute the workload by partitioning the graph so that every processor has approximately the same workload, and the communication cost (measured as a function of edges exposed by the partition) is minimized. Measures of partition quality vary; in this paper we consider a processor's cost to be the sum of its computation and communication costs, and consider the cost of a partition to be the bottleneck, or maximal processor cost induced by the partition. For a general graph the problem of finding an optimal partitioning is intractable. In this paper we restrict our attention to the class of k-art n-cube graphs with uniformly weighted nodes. Given mild restrictions on the node weight and number of processors, we identify partitions yielding the smallest bottleneck. We also demonstrate by example that some restrictions are necessary for the partitions we identify to be optimal. In particular, there exist cases where partitions that evenly partition nodes need not be optimal.

Nicol, David M.↗
NASA NTRS1994

Task scheduling in dataflow computer architectures

Dataflow computers provide a platform for the solution of a large class of computational problems, which includes digital signal processing and image processing. Many typical applications are represented by a set of tasks which can be repetitively executed in parallel as specified by an associated dataflow graph. Research in this area aims to model these architectures, develop scheduling procedures, and predict the transient and steady state performance. Researchers at NASA have created a model and developed associated software tools which are capable of analyzing a dataflow graph and predicting its runtime performance under various resource and timing constraints. These models and tools were extended and used in this work. Experiments using these tools revealed certain properties of such graphs that require further study. Specifically, the transient behavior at the beginning of the execution of a graph can have a significant effect on the steady state performance. Transformation and retiming of the application algorithm and its initial conditions can produce a different transient behavior and consequently different steady state performance. The effect of such transformations on the resource requirements or under resource constraints requires extensive study. Task scheduling to obtain maximum performance (based on user-defined criteria), or to satisfy a set of resource constraints, can also be significantly affected by a transformation of the application algorithm. Since task scheduling is performed by heuristic algorithms, further research is needed to determine if new scheduling heuristics can be developed that can exploit such transformations. This work has provided the initial development for further long-term research efforts. A simulation tool was completed to provide insight into the transient and steady state execution of a dataflow graph. A set of scheduling algorithms was completed which can operate in conjunction with the modeling and performance tools previously developed. Initial studies on the performance of these algorithms were done to examine the effects of application algorithm transformations as measured by such quantities as number of processors, time between outputs, time between input and output, communication time, and memory size.

Katsinis, Constantine↗
NASA NTRS1999

Dynamic Load Balancing for Adaptive Computations on Distributed-Memory Machines

Dynamic load balancing is central to adaptive mesh-based computations on large-scale parallel computers. The principal investigator has investigated various issues on the dynamic load balancing problem under NASA JOVE and JAG rants. The major accomplishments of the project are two graph partitioning algorithms and a load balancing framework. The S-HARP dynamic graph partitioner is known to be the fastest among the known dynamic graph partitioners to date. It can partition a graph of over 100,000 vertices in 0.25 seconds on a 64- processor Cray T3E distributed-memory multiprocessor while maintaining the scalability of over 16-fold speedup. Other known and widely used dynamic graph partitioners take over a second or two while giving low scalability of a few fold speedup on 64 processors. These results have been published in journals and peer-reviewed flagship conferences.

Source record↗
NASA NTRS1998

Automatic Molecular Design using Evolutionary Techniques

Molecular nanotechnology is the precise, three-dimensional control of materials and devices at the atomic scale. An important part of nanotechnology is the design of molecules for specific purposes. This paper describes early results using genetic software techniques to automatically design molecules under the control of a fitness function. The fitness function must be capable of determining which of two arbitrary molecules is better for a specific task. The software begins by generating a population of random molecules. The population is then evolved towards greater fitness by randomly combining parts of the better individuals to create new molecules. These new molecules then replace some of the worst molecules in the population. The unique aspect of our approach is that we apply genetic crossover to molecules represented by graphs, i.e., sets of atoms and the bonds that connect them. We present evidence suggesting that crossover alone, operating on graphs, can evolve any possible molecule given an appropriate fitness function and a population containing both rings and chains. Prior work evolved strings or trees that were subsequently processed to generate molecular graphs. In principle, genetic graph software should be able to evolve other graph representable systems such as circuits, transportation networks, metabolic pathways, computer networks, etc.

Globus, Al↗
NASA NTRS2004

Graphical User Interface Development for Representing Air Flow Patterns

In the Turbine Branch, scientists carry out experimental and computational work to advance the efficiency and diminish the noise production of jet engine turbines. One way to do this is by decreasing the heat that the turbine blades receive. Most of the experimental work is carried out by taking a single turbine blade and analyzing the air flow patterns around it, because this data indicates the sections of the turbine blade that are getting too hot. Since the cost of doing turbine blade air flow experiments is very high, researchers try to do computational work that fits the experimental data. The goal of computational fluid dynamics is for scientists to find a numerical way to predict the complex flow patterns around different turbine blades without physically having to perform tests or costly experiments. When visualizing flow patterns, scientists need a way to represent the flow conditions around a turbine blade. A researcher will assign specific zones that surround the turbine blade. In a two-dimensional view, the zones are usually quadrilaterals. The next step is to assign boundary conditions which define how the flow enters or exits one side of a zone. way of setting up computational zones and grids, visualizing flow patterns, and storing all the flow conditions in a file on the computer for future computation. Such a program is necessary because the only method for creating flow pattern graphs is by hand, which is tedious and time-consuming. By using a computer program to create the zones and grids, the graph would be faster to make and easier to edit. Basically, the user would run a program that is an editable graph. The user could click and drag with the mouse to form various zones and grids, then edit the locations of these grids, add flow and boundary conditions, and finally save the graph for future use and analysis. My goal this summer is to create a graphical user interface (GUI) that incorporates all of these elements. I am writing the program in Java, a language that is portable among platforms, because it can run on different operating systems such as Windows and Unix without having to be rewritten. I had no prior experience of programming in Java at the start of my internship; I am continuously learning as I create the program. I have written the part of the program that enables a user to draw several zones, edit them, and store their locations. The next phase of my project is to allow the user to click on the side of a zone and create a boundary condition for it. A previous intern wrote a program that allows the user to input boundary conditions. I can integrate the two programs to create a larger, more usable program. After that, I will develop a way for the user to save the graph for future reference. Another eventual goal is to make the GUI capable of creating three-dimensional zones as well. Researchers such as my mentor, Dr. David Ashpis, need a quick, user-friendly

Chaudhary, Nilika↗
NASA NTRS2002

Topology for efficient information dissemination in ad-hoc networking

In this paper, we explore the information dissemination problem in ad-hoc wirless networks. First, we analyze the probability of successful broadcast, assuming: the nodes are uniformly distributed, the available area has a lower bould relative to the total number of nodes, and there is zero knowledge of the overall topology of the network. By showing that the probability of such events is small, we are motivated to extract good graph topologies to minimize the overall transmissions. Three algorithms are used to generate topologies of the network with guaranteed connectivity. These are the minimum radius graph, the relative neighborhood graph and the minimum spanning tree. Our simulation shows that the relative neighborhood graph has certain good graph properties, which makes it suitable for efficient information dissemination.

network topology↗
NASA NTRS2014

Renewable Energy at NASA's Johnson Space Center

NASA's Johnson Space Center has implemented a great number of renewable energy systems. Renewable energy systems are necessary to research and implement if we humans are expected to continue to grow and thrive on this planet. These systems generate energy using renewable sources - water, wind, sun - things that we will not run out of. Johnson Space Center is helping to pave the way by installing and studying various renewable energy systems. The objective of this report will be to examine the completed renewable energy projects at NASA's Johnson Space Center for a time span of ten years, beginning in 2003 and ending in early 2014. This report will analyze the success of each project based on actual vs. projected savings and actual vs. projected efficiency. Additionally, both positive and negative experiences are documented so that lessons may be learned from past experiences. NASA is incorporating renewable energy wherever it can, including into buildings. According to the 2012 JSC Annual Sustainability Report, there are 321,660 square feet of green building space on JSC's campus. The two projects discussed here are major contributors to that statistic. These buildings were designed to meet various Leadership in Energy and Environmental Design (LEED) Certification criteria. LEED Certified buildings use 30 to 50 percent less energy and water compared to non-LEED buildings. The objectives of this project were to examine data from the renewable energy systems in two of the green buildings onsite - Building 12 and Building 20. In Building 12, data was examined from the solar photovoltaic arrays. In Building 20, data was examined from the solar water heater system. By examining the data from the two buildings, it could be determined if the renewable energy systems are operating efficiently. Objectives In Building 12, the data from the solar photovoltaic arrays shows that the system is continuously collecting energy from the sun, as shown by the graph below. Building 12 has two solar inverters, located on the second floor, that collected the data from the solar photovoltaic arrays. The data displayed here is the total energy produced by the system. These are cumulative amounts, so the last point on the graph shows all of the energy collected from the system since the start of its operation. The data shown here was manually collected from the solar inverters. However, the data is also automatically recorded through EBI. Through analysis of both sets of data it was determined that the EBI data was faulty. For example, from the manually collected data it can be determined that a total of 73 kWh of energy was collected between the dates of 1/16/2014 – 1/22/2014. The EBI data reports that approximately 17800 kWh of energy was collected during the same time frame. Not only does this exceed the time frame examined, but it also exceeds the total energy collected from the start of collection as recorded from the inverters. This leads to the belief that there is a malfunction with the automatic recording of the energy. In Building 20, data was examined from the solar water heater dating back many months and found that the pump for the solar water heater system was not operating properly, as exhibited in the graph shown below. The pump operates on a solar energy system, meaning that it collects energy throughout the day from the sun. Because of this, the system would stop operating shortly after the sun set because of a lack of sunlight. At that point, the graph should show a zero flow rate, but as exhibited in the graph below, that is not the case. It is clearly shown that the pump is continuously operating, even during the night. It was also observed that the majority of the time the pump would not turn on at all, despite good weather conditions. This led to the conclusion that the pump is malfunctioning, and needs to be examined and fixed.

McDowall, Lindsay↗
NASA NTRS2017

Improvement of Automated POST Case Success Rate Using Support Vector Machines

During early conceptual design of complex systems, concept down selection can have a large impact upon program life-cycle cost. Therefore, any concepts selected during early design will inherently commit program costs and affect the overall probability of program success. For this reason it is important to consider as large a design space as possible in order to better inform the down selection process. For conceptual design of launch vehicles, trajectory analysis and optimization often presents the largest obstacle to evaluating large trade spaces. This is due to the sensitivity of the trajectory discipline to changes in all other aspects of the vehicle design. Small deltas in the performance of other subsystems can result in relatively large fluctuations in the ascent trajectory because the solution space is non-linear and multi-modal [1]. In order to help capture large design spaces for new launch vehicles, the authors have performed previous work seeking to automate the execution of the industry standard tool, Program to Optimize Simulated Trajectories (POST). This work initially focused on implementation of analyst heuristics to enable closure of cases in an automated fashion, with the goal of applying the concepts of design of experiments (DOE) and surrogate modeling to enable near instantaneous throughput of vehicle cases [2]. Additional work was then completed to improve the DOE process by utilizing a graph theory based approach to connect similar design points [3]. The conclusion of the previous work illustrated the utility of the graph theory approach for completing a DOE through POST. However, this approach was still dependent upon the use of random repetitions to generate seed points for the graph. As noted in [3], only 8% of these random repetitions resulted in converged trajectories. This ultimately affects the ability of the random reps method to confidently approach the global optima for a given vehicle case in a reasonable amount of time. With only an 8% pass rate, tens or hundreds of thousands of reps may be needed to be confident that the best repetition is at least close to the global optima. However, typical design study time constraints require that fewer repetitions be attempted, sometimes resulting in seed points that have only a handful of successful completions. If a small number of successful repetitions are used to generate a seed point, the graph method may inherit some inaccuracies as it chains DOE cases from the non-global-optimal seed points. This creates inherent noise in the graph data, which can limit the accuracy of the resulting surrogate models. For this reason, the goal of this work is to improve the seed point generation method and ultimately the accuracy of the resulting POST surrogate model. The work focuses on increasing the case pass rate for seed point generation.

Zwack, Matthew R.↗
NASA NTRSDate not supplied

Towards Sheaf Theoretic Analyses for Delay Tolerant Networking

The goal of Delay Tolerant Networking (DTN) is to take a collection of heterogeneous, disparate connections between satellites, space assets, ground stations, and ground infrastructure and bring it together into a cohesive, functioning overlay network. Depending on the systems being considered, one can find links with a one-way light time exceeding minutes (and hours),periodic links which can sometimes be predicted by orbital mechanics, and restrictions based on the variety of capabilities built into these systems. These characteristics preclude traditional network models and routing techniques and have classically led to either rigid routing tables or purely probabilistic models. As the deeper underlying structures remain unknown, development of more DTN-optimized algorithms has lacked the necessary foundation. In a continuation of previous work, the goal of this paper is to identify and study these fundamental structures that exist in delay tolerant networks (DTN), with a focus on space networks. The current routing methodology has been to use contact graph routing (CGR) algorithms. CGR models a series of known contacts as a static graph. For CGR to work, this graph must be globally consistent and must have an accurate picture of the network. Because this is a globally controlled structure, there is little room for flexibility in the event of changes to the network which would naturally occur as the network grows. As a response to the desire for flexibility as the network changes, we introduced the mathematical structure known as sheaves to DTNs last year. The tag-line for sheaves is that they are a mathematically precise way of gluing local data together into unique global data. Thus, sheaves lend extra power to traditional models(and routing algorithms) by taking additional information and merging it, in as consistent a manner as possible, with the representation itself. The clearest example of how Earth-bound networks exhibit behavior that is “sheafy” is link state routers, which build a local-to-global picture of their network by gluing local information together into a global network, exactly as a sheaf would do. For routing within delay tolerant networks to truly exploit this structure, a deeper structure than a graph is required. In this paper, we develop sheaves that can work over directed graphs such as temporal flow networks, we construct a sheaf representation for Dijkstra’s algorithm, and we outline a construction for routing sheaves capable of modeling multicast scenarios. Finally, there is a section of future work suggesting follow-on research.

Robert Short↗
NASA NTRSDate not supplied

Quantum-Accelerated Distributed Algorithms for Approximate Steiner Trees and Directed Minimum Spanning Trees

We present two algorithms in the Quantum CONGEST-CLIQUE model of distributed computation that succeed with high probability; one for producing an approximately optimal Steiner Tree, and one for producing an exact spanning arborescence of minimum weight, the analog of a Minimum Spanning Tree in a directed graph, each of which uses O~(n^(1/4)) rounds of communication and O~(n^(9/4)) messages, achieving a lower round and message complexity than any known algorithms in the classical CONGEST-CLIQUE model. The CONGEST distributed computational model allows limited-sized messages to be transmitted within a network described by a communication graph of size n in a series of rounds to address a computational problem. The size limitation for such messages isO(log(n)) bits at each edge of the communication graph per round. The communication graph in the CONGEST-CLIQUE model is fully connected. In the Quantum CONGEST-CLIQUE model, at most O(log(n)) classical and quantum bits (qubits) can be communicated across each edge of the communication graph per round. At a high level, we achieve these results by combining classical algorithms with fast quantum subroutines. These speedups further contribute to understanding what problems can be solved more efficiently when we allow quantum communication in this CONGEST-CLIQUE model of distributed computation.

quantum distributed algorithms↗
DOE OSTI2020

A Dynamic Reduction Network for Point Clouds

Classifying whole images is a classic problem in machine learning, and graph neural networks are a powerful methodology to learn highly irregular geometries. It is often the case that certain parts of a point cloud are more important than others when determining overall classification. On graph structures this started by pooling information at the end of convolutional filters, and has evolved to a variety of staged pooling techniques on static graphs. In this paper, a dynamic graph formulation of pooling is introduced that removes the need for predetermined graph structure. It achieves this by dynamically learning the most important relationships between data via an intermediate clustering. The network architecture yields interesting results considering representation size and efficiency. It also adapts easily to a large number of tasks from image classification to energy regression in high energy particle physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Direction-optimizing Label Propagation and its Application for Community Detection

Label Propagation is a machine learning algorithm typically used for classification. It has also been found to be an effective method for detecting communities in networks. It has two attractive features as a community detection method: it has nearly linear runtime and it requires no \textit{a priori} community information. We propose a new Direction Optimizing Label Propagation Algorithm (DOLPA) that relies on the use of {\em frontiers} and alternates between label {\em push} and label {\em pull} operations to enhance the performance of LPA. Specifically, DOLPA has parameters for tuning the processing order of vertices in a graph. This reduces the number of edges visited and improves the quality of solution. We apply DOLPA to community detection and present the design and implementation of the algorithm as well as its shared-memory parallelization using OpenMP. Empirically, we evaluate our algorithm using synthetic graphs as well as real-world networks. Compared with the state-of-art \textit{Parallel Label Propagation} algorithm, we achieve at least two times the F-Score while reducing the runtime by 50\% for synthetic graphs with overlapping communities. We also compare DOLPA against the state-of-art parallel implementation of the Louvain method using the same graphs and show that DOLPA achieves about three times the F-Score at 10\% the runtime. On real-world graphs, we get a speedup of up to $10\times$ using 64 threads.

Liu, X↗
DOE OSTI2020

Sequence optimizations in a high-performance computing environment

Embodiments are directed to techniques to determine dataflow graph instructions comprising one or more pick/switch instruction pairs and generate a reverse static single assignment graph based on the dataflow graph instructions, the reverse static single assignment graph comprising strongly connected components, each of the strongly connected components associated with at least one of the one or more pick/switch instruction pairs. Embodiments also include traversing the reverse static single assignment graph depth-first, and replace pick/switch instructions associated with strongly connected components having configuration values with compound instructions.

97 MATHEMATICS AND COMPUTING↗