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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 343 records · Page 19

All sources NASA NTRS DOE OSTI

DOE OSTI2025

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

PaKman: Scalable Assembly of Large Genomes on Distributed Memory Machines

De novo genome assembly is a fundamental problem in the field of bioinformatics, that aims to assemble the DNA sequence of an unknown genome from numerous short DNA fragments (aka reads) obtained from it. With the advent of high-throughput sequencing technologies, billions of reads can be generated in a matter of hours, necessitating efficient parallelization of the assembly process. While multiple parallel solutions have been proposed in the past, conducting a large- scale assembly at scale remains a challenging problem because of the inherent complexities associated with data movement, and irregular access footprints of memory and I/O operations. In this paper, we present a novel algorithm, called PaKman, to address the problem of performing large-scale genome assemblies on a distributed memory parallel computer. Our approach focuses on improving performance through a combination of novel data structures and algorithmic strategies for reducing the communication and I/O footprint during the assembly process. A key aspect of our algorithm is its graph data structure, which comprises fat nodes (or what we call "macro-nodes") that reduce the communication burden during contig generation. We present an extensive performance and qualitative evaluation of our algorithm, including comparisons to other state-of-the-art parallel assemblers. Our results demonstrate the ability to achieve near-linear speedups on up to 8K cores (tested); outperform state-of-the-art distributed memory and shared memory tools in performance while delivering comparable (if not better) quality; and reduce time to solution significantly. For instance, PaKman is able to complete an assembly of the full human genome in just over a minute on 8K cores.

Ghosh, Priyanka↗

NASA NTRS1972

Study of fluid mechanical helium argon ion laser

An approach to an argon ion laser based on gasdynamic techniques is presented. Improvement in efficiency and power output are achieved by eliminating high heat rejection problems and plasma confinement of the seal-off conventional lasers. The process of producing population inversion between the same energy levels, as in the conventional argon ion laser, has been divided into two phases by separating each other from the processes of ionization and subsequent excitation. Line drawings and graphs are included to amplify the theoretical presentation.

Source record↗

NASA NTRS1978

Technology of welding aluminum alloys-II

Step-by-step procedures were developed for high integrity manual and machine welding of aluminum alloys. Detailed instructions are given for each step with tables and graphs to specify materials and dimensions. Throughout work sequence, processing procedure designates manufacturing verification points and inspection points.

Source record↗

NASA NTRS1989

Validation and verification of expert systems using evidence flow graphs

This paper describes an ongoing investigation into the use of evidence flow graph techniques for performing V&V of expert systems. This method involves translating a rule-base into an evidence flow graph, a representation originally developed for real-time intelligent systems in distributed environments, and then running simulations of the evidence flow graph. Certain errors can be found during the translation process. The simulations can detect output sensitivity to rule firing order, to order of presentation of inputs, and to small changes in input values.

Becker, Lee A.↗

NASA NTRS1990

Nonlinear evolution of protostellar disks and light modulations in young stellar objects

An evolutionary model of dynamical processes in protostellar disks is described and illustrated with graphs of typical results. The effective transport mechanisms are discussed, including thermal convection, nonaxisymmetric gravitational instabilities in the outer regions of disks, and wave propagation. Consideration is then given to the stages of dynamical evolution, FU Ori outburst phenomena, unsteady accretion-disk flows, and nonlinear feedback as a mechanism to modulate mass transfer. The simulations show that mass redistribution is determined by angular-momentum transfer, which in turn is regulated by the effective viscosity generated by convectively driven turbulence. Significant mass transfer occurs as a result of mixing of infalling material with disk gas and is affected by the tidal torque associated with the growth of nonaxisymmetric disturbances in the outer disk. The time scale for disk evolution is found to be about 1 Myr.

Lin, D. N. C.↗

NASA NTRS2004

Reannealed Fiber Bragg Gratings Demonstrated High Repeatability in Temperature Measurements

Fiber Bragg gratings (FBGs) are formed by periodic variations of the refractive index of an optical fiber. These periodic variations allow an FBG to act as an embedded optical filter, passing the majority of light propagating through a fiber while reflecting back a narrow band of the incident light. The peak reflected wavelength of the FBG is known as the Bragg wavelength. Since the period and width of the refractive index variation in the fiber determines the wavelengths that are transmitted and reflected by the grating, any force acting on the fiber that alters the physical structure of the grating will change the wavelengths that are transmitted and reflected by it. Both thermal and mechanical forces acting on the grating will alter its physical characteristics, allowing the FBG sensor to detect both the temperature variations and the physical stresses and strains placed upon it. This ability to sense multiple physical forces makes the FBG a versatile sensor. To assess the feasibility of using Bragg gratings as temperature sensors for propulsion applications, researchers at the NASA Glenn Research Center evaluated the performance of Bragg gratings at elevated temperatures for up to 300 C. For these purposes, commercially available polyimide-coated high-temperature gratings were used that were annealed by the manufacturer to 300 C. To assure the most thermally stable gratings at the operating temperatures, we reannealed the gratings to 400 C at a very slow rate for 12 to 24 hr until their reflected optical powers were stabilized. The reannealed gratings were then subjected to periodic thermal cycling from room temperature to 300 C, and their peak reflected wavelengths were monitored. The setup shown is used for reannealing and thermal cycling the FBGs. Signals from the photodetectors and the spectrum analyzer were fed into a computer equipped with LabVIEW software. The software synchronously monitored the oven/furnace temperature and the optical spectrum analyzer as well as processed the data. Experimental results presented in the following graph show typical wavelength versus temperature dependence of a reannealed FBG through six thermal cycles (80 hr). The average standard deviation of the temperature-to-wavelength relationship ranged from 1.86 to 2.92 C over the six thermal cycles each grating was subjected to. This is an error of less than 1.0 percent of full scale throughout the entire evaluation temperature range from ambient to 300 C.

Adamovsky, Grigory↗

DOE OSTI2018

Clustering execution in a processing system to increase power savings

Embodiments relate to clustering execution in a processing system. An aspect includes accessing a control flow graph that defines a data dependency and an execution sequence of a plurality of tasks of an application that executes on a plurality of system components. The execution sequence of the tasks in the control flow graph is modified as a clustered control flow graph that clusters active and idle phases of a system component while maintaining the data dependency. The clustered control flow graph is sent to an operating system, where the operating system utilizes the clustered control flow graph for scheduling the tasks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Clustering execution in a processing system to increase power savings

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Physics-informed, empirically constrained machine learning for designing Fe-9Cr alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Materials data analytics can be used to significantly shorten development time of specialized alloys needed for next generation energy applications. Incorporation of the domain knowledge into deep-learning graph structure via fuzzy pre-training and causal process imitation presents a viable approach to developing accurate data-driven models and reliable alloy design tools, with limited datasets. It was demonstrated that the domain knowledge-based empirical constraints not only inhibit overfitting but also allow training more accurate and reliable ML models with improved transparency of the output interpretation. In this study, alloy tensile properties were interpreted with three competing virtual-microstructure models.</span>

Romanov, Vyacheslav↗

DOE OSTI2018

BootCMatch: A Software Package for Bootstrap AMG Based on GraphWeighted Matching

This article has two main objectives: one is to describe some extensions of an adaptive Algebraic Multigrid (AMG) method of the form previously proposed by the first and third authors, and a second one is to present a new software framework, named BootCMatch, which implements all the components needed to build and apply the described adaptive AMG both as a stand-alone solver and as a preconditioner in a Krylov method. The adaptive AMG presented is meant to handle general symmetric and positive definite (SPD) sparse linear systems, without assuming any a priori information of the problem and its origin; the goal of adaptivity is to achieve a method with a prescribed convergence rate. The presented method exploits a general coarsening process based on aggregation of unknowns, obtained by a maximum weight matching in the adjacency graph of the system matrix. More specifically, a maximum product matching is employed to define an effective smoother subspace (complementary to the coarse space), a process referred to as compatible relaxation, at every level of the recursive two-level hierarchical AMG process. Results on a large variety of test cases and comparisons with related work demonstrate the reliability and efficiency of the method and of the software.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Unveiling the hidden structure of complex stochastic biochemical networks

Complex Markov models are widely used and powerful predictive tools to analyze stochastic biochemical processes. However, when the network of states is unknown, it is necessary to extract information from the data to partially build the network and estimate the values of the rates. The short-time behavior of the first-passage time distributions between two states in linear chains has been shown recently to behave as a power of time with an exponent equal to the number of intermediate states. For a general Markov model we derive the complete Taylor expansion of the first-passage time distribution between two arbitrary states. By combining algebraic methods and graph theory approaches it is shown that the first term of the Taylor expansion is determined by the shortest path from the initial state to the final state. When this path is unique, we prove that the coefficient of the first term can be written in terms of the product of the transition rates along the path. It is argued that the application of our results to first-return times may be used to estimate the dependence of rates on external parameters in experimentally measured time distributions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Strategies for concurrent processing of complex algorithms in data driven architectures

Research directed at developing a graph theoretical model for describing data and control flow associated with the execution of large grained algorithms in a special distributed computer environment is presented. This model is identified by the acronym ATAMM which represents Algorithms To Architecture Mapping Model. The purpose of such a model is to provide a basis for establishing rules for relating an algorithm to its execution in a multiprocessor environment. Specifications derived from the model lead directly to the description of a data flow architecture which is a consequence of the inherent behavior of the data and control flow described by the model. The purpose of the ATAMM based architecture is to provide an analytical basis for performance evaluation. The ATAMM model and architecture specifications are demonstrated on a prototype system for concept validation.

Stoughton, John W.↗

NASA NTRS1976

Explanation for the very low Ga and Ge concentrations in some iron meteorite groups

Parallels between the abundance patterns of moderately volatile elements in iron meteorites and ordinary chondrites are pointed out and discussed in relation to condensation processes in the solar nebula. The discussion is centered around a graph in which As, Cu, Ga, Ge to Ni ratios, normalized to CI chondrites, are compared for IVB, IVA, IVB, and IIIAB irons and H-group ordinary chondrites. The patterns suggest that the same volatile loss mechanism was at work for both IVB irons and ordinary chondrites, but was more efficient in the IVB process. A picture for the process at the IVB location is proposed, according to which condensation occurred when temperature decreased rapidly and trace metals condensed as a fine aerosol that was later blown away by a T-Tauri solar storm. Condensation at the H-group location was more complete because of a less rapid temperature decrease, allowing trace metals to diffuse deeper into Fe-Ni grains. Possible ways in which IVA conditions may have differed from IIIAB or H conditions are also proposed and discussed.

Wasson, J. T.↗

DOE OSTI2025

Capturing Historic Reliability Performance Through Graph Databases: A Model Based System Engineering Approach

With the goal of improving the performance and reliability of high dependable technological systems such as nuclear power plants, advanced monitoring and health management systems are employed to inform system engineers on observed degradation processes and anomalous behaviors of assets and components. This information is captured in the form of large amount of data which can be heterogenous in nature (e.g., numeric, textual). Such large data availability poses challenges when system engineers are required to parse and analyze them in order to track historic reliability performance of assets and components. This paper tackles directly this challenge by providing means to organize data in the form of a graph: a knowledge graph. The presented approach distinguish itself from current knowledge graph-based methods by the fact that model-based system engineering (MBSE) models are used to “put data into context”. In particular, MBSE models are used as skeleton of a knowledge graph; numeric and textual data elements, once processed, are associated to MBSE model elements. Thus, a knowledge graph captures both system architecture (though MBSE models) and health/performance data. Such feature opens the door to new data analytics methods designed to identify causal relations between observed phenomena.

97 - MATHEMATICS AND COMPUTING↗

NASA NTRS1991

SPROC: A multiple-processor DSP IC

A large, single-chip, multiple-processor, digital signal processing (DSP) integrated circuit (IC) fabricated in HP-Cmos34 is presented. The innovative architecture is best suited for analog and real-time systems characterized by both parallel signal data flows and concurrent logic processing. The IC is supported by a powerful development system that transforms graphical signal flow graphs into production-ready systems in minutes. Automatic compiler partitioning of tasks among four on-chip processors gives the IC the signal processing power of several conventional DSP chips.

Davis, R.↗

DOE OSTI2026

AGFormer: Adaptive Spatiotemporal graph informed transformer for multi-reservoir inflow forecasting

Accurate reservoir inflow forecasting is crucial for effective water resource management, yet most machine learning models focus on single-reservoir prediction and overlook spatial dependencies among hydrologically connected reservoirs. Here, we propose AGFormer (Adaptive Graph-Informed Transformer), an end-to-end framework that integrates adaptive graph learning with temporal sequence modeling for multi-reservoir inflow forecasting. A shared encoder and graph attention mechanism generate reservoir-specific embeddings, which are then processed by the Transformer-based encoder–decoder for multi-step inflow forecasting. We also introduce a pretraining paradigm to learn robust temporal embeddings from misaligned historical records. Evaluated on 30 reservoirs in the Upper Colorado River Basin, AGFormer achieves superior seven-day-ahead forecasts, with NSE > 0.75 for 20 reservoirs—outperforming Encoder–Decoder LSTM, GCN+LSTM, and Transformer baselines. Adaptive graph learning captures dynamic inter-reservoir dependencies, and feature attribution aligns with snowmelt-driven hydrology. Incorporating forecasted meteorological inputs further enhances accuracy, demonstrating AGFormer’s potential to support reservoir management under dynamic hydrological conditions.

Adaptive graph learning↗

DOE OSTI2017

Understanding the Hierarchy of Dense Subgraphs in Stationary and Temporally Varying Setting

Graphs are widely used to model relationships in a wide variety of domains such as sociology, bioinformatics, infrastructure, the WWW, to name a few. One of the key observations is that while real-world graphs are often globally sparse, they are locally dense. In other words, the average degree is often quite small (say at most 10 in a million vertex graph), but vertex neighborhoods are often dense. Finding dense subgraphs is a critical aspect of graph mining It has been used for finding communities and spam link farms in web graphs, graph visualization, real-time story identification, DNA motif detection in biological networks, finding correlated genes, epilepsy prediction, finding price value motifs in financial data, graph compression, distance query indexing, and increasing the throughput of social networking site servers. However, most standard formulations of this problem (like clique, quasi-clique, k-densest subgraph) are NP-hard. Furthermore, current dense subgraph finding algorithms usually optimize some objective, and only find a few such subgraphs without providing any structural relations, whereas the goal is rarely to find the "true optimum," but to identify many (if not all) dense substructures, understand their distribution in the graph, and ideally determine relationships among them. In this project, we first aim to devise algorithms and provide 3 implementations with nice visualizations to find the hierarchy between dense subgraphs, and then understand the structure of the hierarchy to gain more insight on the hidden patterns in real-world networks. Another important aspects in graph analysis is the temporal nature of networks. Networks evolve over time and in many applications data arrives at a high velocity, and thus it is important to design algorithms that can process data efficiently. We report three main results towards identifying dense structures in large evolving graphs. First, we will show how the hierarchical connectedness structure can be maintained efficiently, where connectedness is defined by increasing levels of connectivity strength. Next, we present dense structure can be identified in bipartite graphs without building projection graphs. And finally, we present a new method for peeling algorithms This new approach avoids sequential nature of peeling algorithms and is amenable to parallelization, which is crucial for processing high velocity data.

97 MATHEMATICS AND COMPUTING↗