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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Promise of Graph Sparsification and Decomposition for Noise Reduction in QAOA: Analysis for Trapped-Ion Compilations

We develop new approximate compilation schemes that significantly reduce the expense of compiling the Quantum Approximate Optimization Algorithm (QAOA) for solving the Max-Cut problem. Our main focus is on compilation with trapped-ion simulators using Pauli-X operations and all-to-all Ising Hamiltonian HIsing evolution generated by Molmer-Sorensen or optical dipole force interactions, though some of our results also apply to standard gate-based compilations. Our results are based on principles of graph sparsification and decomposition; the former reduces the number of edges in a graph while maintaining its cut structure, while the latter breaks a weighted graph into a small number of unweighted graphs. Though these techniques have been used as heuristics in various hybrid quantum algorithms, there have been no guarantees on their performance, to the best of our knowledge. This work provides the first provable guarantees using sparsification and decomposition to improve quantum noise resilience and reduce quantum circuit complexity. For quantum hardware that uses edge-by-edge QAOA compilations, sparsification leads to a direct reduction in circuit complexity. For trapped-ion quantum simulators implementing all-to-all HIsing pulses, we show that for a (1−ϵ) factor loss in the Max-Cut approximation (ϵ>0), our compilations improve the (worst-case) number of HIsing pulses from O(n2) to O(nlog(n/ϵ)) and the (worst-case) number of Pauli-X bit flips from O(n2) to O(nlog(n/ϵ)ϵ2) for n-node graphs. This is an asymptotic improvement for any constant ϵ>0. We demonstrate that significant improvements to the approximation ratio are obtained using decomposition in simulated trapped-ion experiments with dephasing noise. We further present a generic argument showing that sparsification results in an exponentially improved circuit fidelity lower bound in digital computing schemes based on one- and two-qubit gates, which are relevant to a wide variety of hardwares such as superconducting qubits and certain neutral atom or trapped ion setups, and more sophisticated noise models. We anticipate these approximate compilation techniques will be useful tools in a variety of future quantum computing experiments.

Moondra, Jai [Georgia Institute of Technology]↗
DOE OSTI2011

PylotDB - A Database Management, Graphing, and Analysis Tool Written in Python

PylotDB, written completely in Python, provides a user interface (UI) with which to interact with, analyze, graph data from, and manage open source databases such as MySQL. The UI mitigates the user having to know in-depth knowledge of the database application programming interface (API). PylotDB allows the user to generate various kinds of plots from user-selected data; generate statistical information on text as well as numerical fields; backup and restore databases; compare database tables across different databases as well as across different servers; extract information from any field to create new fields; generate, edit, and delete databases, tables, and fields; generate or read into a table CSV data; and similar operations. Since much of the database information is brought under control of the Python computer language, PylotDB is not intended for huge databases for which MySQL and Oracle, for example, are better suited. PylotDB is better suited for smaller databases that might be typically needed in a small research group situation. PylotDB can also be used as a learning tool for database applications in general.

Barnette, DanielW.↗
DOE OSTI2023

ORNL NCSP FY 2022 Budget Summary and Highlights [Slides]

This presentation covers the Oak Ridge National Laboratory (ORNL) Nuclear Criticality Safety Program (NCSP) fiscal year 2022 budget summary. This presentation includes charts and graphs on budget spending and spending details for the 2022 fiscal year.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2019

Combining Tensor Decompositions and Graph Analytics to Provide Cyber Situational Awareness at HPC Scale

This paper describes MADHAT (Multidimensional Anomaly Detection fusing HPC, Analytics, and Tensors), an integrated workflow that demonstrates the applicability of HPC resources to the problem of maintaining cyber situational awareness. MADHAT combines two high-performance packages: ENSIGN for large-scale sparse tensor decompositions and HAGGLE for graph analytics. Tensor decompositions isolate coherent patterns of network behavior in ways that common clustering methods based on distance metrics cannot. Parallelized graph analysis then uses directed queries on a representation that combines the elements of identified patterns with other available information (such as additional log fields, domain knowledge, network topology, whitelists and blacklists, prior feedback, and published alerts) to confirm or reject a threat hypothesis, collect context, and raise alerts. MADHAT was developed using the collaborative HPC Architecture for Cyber Situational Awareness (HACSAW) research environment and evaluated on structured network sensor logs collected from Defense Research and Engineering Network (DREN) sites using HPC resources at the U.S. Army Engineer Research and Development Center DoD Supercomputing Resource Center (ERDC DSRC). To date, MADHAT has analyzed logs with over 650 million entries.

Cyber security, Tensor decomposition, graph analyt↗
DOE OSTI2024

Unifying Combinatorial and Graphical Methods in Artificial Intelligence

Recently, a new graph Laplacian, called the inner product Laplacian, was introduced which generalizes many existing Laplacians, including the normalized and combinatorial Laplacian and their weighted variants. The key observation behind the inner product Laplacian is that by defining appropriate inner product spaces on the vertices and edges, the standard Laplacians can be recovered as Hodge Laplacians over the simplicial complex formed by the edges and vertices. These inner product spaces form a natural way to incorporate non-combinatorial information into the definition of a domain-specific Laplacian. In particular, in contrast to current domain-specific weighting schemes which rely solely on edge weights, information regarding the similarity of non-adjacent vertices and arbitrary pairs of edges can be effectively incorporated into the Laplacian. In order to illustrate this approach we consider the problem of calculating the potential energy of an atomistic configuration using Graph Neural Networks. In comparison with start-of-the-art approaches, such as SchNet, our approach replaces a learned (via auto-encoder) representation of the atom types with an inner product space on atoms based on scientific knowledge (e.g., electronegativity). We will illustrate how this approach captures key chemical properties of the molecules and compare the energy calculations with state-of-the-art neural network approaches. However, to compute the resulting Laplacian involves a mixture of sparse and dense matrix computation and yields a dense matrix as the basis for the graph convolution. This dense convolutional kernel necessitates moving away from the standard message passing framework for graph neural networks and increases the computational cost of applying the kernel. In order to mitigate these costs we investigate means of leveraging the mixed sparse and dense computations to reduce the overall computational cost and how these approaches can be automatically transferred to energy efficient hardware (e.g., field programmable gate arrays (FPGAs)).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A gated graph transformer for protein complex structure quality assessment and its performance in CASP15

Abstract Motivation Proteins interact to form complexes to carry out essential biological functions. Computational methods such as AlphaFold-multimer have been developed to predict the quaternary structures of protein complexes. An important yet largely unsolved challenge in protein complex structure prediction is to accurately estimate the quality of predicted protein complex structures without any knowledge of the corresponding native structures. Such estimations can then be used to select high-quality predicted complex structures to facilitate biomedical research such as protein function analysis and drug discovery. Results In this work, we introduce a new gated neighborhood-modulating graph transformer to predict the quality of 3D protein complex structures. It incorporates node and edge gates within a graph transformer framework to control information flow during graph message passing. We trained, evaluated and tested the method (called DProQA) on newly-curated protein complex datasets before the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) and then blindly tested it in the 2022 CASP15 experiment. The method was ranked 3rd among the single-model quality assessment methods in CASP15 in terms of the ranking loss of TM-score on 36 complex targets. The rigorous internal and external experiments demonstrate that DProQA is effective in ranking protein complex structures. Availability and implementation The source code, data, and pre-trained models are available at https://github.com/jianlin-cheng/DProQA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence↗
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↗
DOE OSTI2021

Reduction of the molecular hamiltonian matrix using quantum community detection

Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Minimization of Measurement Uncertainty in Optical Frequency Domain Reflectometry

Optical frequency domain reflectometry (OFDR) is a technique for interrogating optical fiber sensors to generate relative, quasi-distributed measurements. Although Optical frequency domain reflectometry (OFDR) is increasingly being adopted for aerospace, energy production, and structural monitoring applications, the quantification of uncertainty for OFDR measurements has not been developed beyond sparse empirical relationships. To address this knowledge gap, an uncertainty metric for OFDR measurements was developed. This uncertainty metric was applied to weight the edges between OFDR measurements on directed correlation graphs and analyzed to minimize the cumulative uncertainty. In conclusion, this work is the first to propose an uncertainty metric for OFDR and provides a generalized mathematical framework for optimizing OFDR hardware selection, optical fiber sensor selection, and postprocessing strategy.

42 ENGINEERING↗
DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗
DOE OSTI2021

Towards data-driven constitutive modelling for granular materials via micromechanics-informed deep learning

The analytical description of path-dependent elastic-plastic responses of a granular system is highly complicated because of continuously evolving microstructures and strain localisation within the system undergoing deformation. This study offers an alternative to the current analytical paradigm by developing micromechanics-informed machine-learning based constitutive modelling approaches for granular materials. A set of critical variables associated with the constitutive behaviour of granular materials are identified through an incremental stress-strain relationship analysis. Depending on the strategy to exploit the priori micromechanical knowledge, three different training strategies are explored. The first model uses only the measurable external variables to make stress predictions; the second model utilises a directed graph to link all the external strain sequences and internal microstructural evolution variables into a single prediction model comprised of a series of sub-mappings, and the third model explicitly integrates the physically important non-temporal properties with external strain paths into training through an enhanced Gated Recurrent Unit (GRU). These three models show satisfactory agreement with unseen test specimens based on multi-directional loading cases. The basic features and potential applications of each model are explained. Lastly, the key factors for constitutive training and limitations of the current work are also discussed in detail.

36 MATERIALS SCIENCE↗
NASA NTRS2024

Universal Coating by 3D Hybrid Programmable Matter

Motivated by the prospect of nano-robots that assist human physiological functions at the nanoscale, we investigate the coating problem in the three-dimensional model for hybrid programmable matter. In this model, a single agent with strictly limited viewing range and the computational capability of a deterministic finite automaton can act on passive tiles by picking up a tile, moving, and placing it at some spot. The goal of the coating problem is to fill each node of some surface graph of size n with a tile. We first solve the problem on a restricted class of graphs with a single tile type, and then use constantly many tile types to encode this graph in certain surface graphs capturing the surface of 3D objects. Our algorithm requires O(n^2) steps, which is worst-case optimal compared to an agent with global knowledge and no memory restrictions.

programmable matter↗
DOE OSTI2020

Global normal spectral irradiance in Albuquerque: a one-year open dataset for PV research

This report describes the creation process and final content of a spectral irradiance dataset for Albuquerque NM. The spectral irradiance measurements were made using a dual-axis tracker; therefore, they represent global normal irradiance. The dataset combines spectroradiometer and weather measurements from a two-year period into a continuous calendar year. The data files are accompanied by extensive metadata as well as example calculations and graphs to demonstrate the potential uses of this database.

14 SOLAR ENERGY↗
NASA NTRS1989

Distortions in memory for visual displays

Systematic errors in perception and memory present a challenge to theories of perception and memory and to applied psychologists interested in overcoming them as well. A number of systematic errors in memory for maps and graphs are reviewed, and they are accounted for by an analysis of the perceptual processing presumed to occur in comprehension of maps and graphs. Visual stimuli, like verbal stimuli, are organized in comprehension and memory. For visual stimuli, the organization is a consequence of perceptual processing, which is bottom-up or data-driven in its earlier stages, but top-down and affected by conceptual knowledge later on. Segregation of figure from ground is an early process, and figure recognition later; for both, symmetry is a rapidly detected and ecologically valid cue. Once isolated, figures are organized relative to one another and relative to a frame of reference. Both perceptual (e.g., salience) and conceptual factors (e.g., significance) seem likely to affect selection of a reference frame. Consistent with the analysis, subjects perceived and remembered curves in graphs and rivers in maps as more symmetric than they actually were. Symmetry, useful for detecting and recognizing figures, distorts map and graph figures alike. Top-down processes also seem to operate in that calling attention to the symmetry vs. asymmetry of a slightly asymmetric curve yielded memory errors in the direction of the description. Conceptual frame of reference effects were demonstrated in memory for lines embedded in graphs. In earlier work, the orientation of map figures was distorted in memory toward horizontal or vertical. In recent work, graph lines, but not map lines, were remembered as closer to an imaginary 45 deg line than they had been. Reference frames are determined by both perceptual and conceptual factors, leading to selection of the canonical axes as a reference frame in maps, but selection of the imaginary 45 deg as a reference frame in graphs.

Tversky, Barbara↗
DOE OSTI2023

An uncertainty-aware strategy for plasma mechanism reduction with directed weighted graphs

In this work, we present a framework for the analysis and reduction of plasma mechanisms by means of weighted directed graphs, in which reactions and species are both treated as nodes. The methodology consists of two distinct analyses. The first, which is qualitative, relies on graph spatializations via force-directed algorithms to discover the predominant global patterns in the chemical model. The second ranks the reactions based on their shortest paths' lengths from/to the species of interest and their relative contributions to the power balance. Further, this quantitative investigation enables a strategy for mechanism reduction that is fully automatized, as it does not require any expert knowledge, highly effective, as it generates reduced mechanisms that are highly accurate while relying on a small number of processes, and easily interpretable, as the algorithm justifies the importance of the retained reactions by outputting their related chemical pathways. Additionally, the work proposes a methodology extension that employs ensembles of graphs to improve the robustness of the reduced mechanism to reaction parameter uncertainties. The approach, here tested for steady-state predictions of a plasma system characterizing negative hydrogen ion sources, is general and can be used in a wide variety of applications outside the particular nuclear fusion context demonstrated in this work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Augmented cognition tool for rapid military decision making.

This report describes the laboratory directed research and development work to model relevant areas of the brain that associate multi-modal information for long-term storage for the purpose of creating a more effective, and more automated, association mechanism to support rapid decision making. Using the biology and functionality of the hippocampus as an analogy or inspiration, we have developed an artificial neural network architecture to associate k-tuples (paired associates) of multimodal input records. The architecture is composed of coupled unimodal self-organizing neural modules that learn generalizations of unimodal components of the input record. Cross modal associations, stored as a higher-order tensor, are learned incrementally as these generalizations form. Graph algorithms are then applied to the tensor to extract multi-modal association networks formed during learning. Doing so yields a novel approach to data mining for knowledge discovery. This report describes the neurobiological inspiration, architecture, and operational characteristics of our model, and also provides a real world terrorist network example to illustrate the model's functionality.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2012

Uncertainty Quantification of Hypothesis Testing for the Integrated Knowledge Engine

The Integrated Knowledge Engine (IKE) is a tool of Bayesian analysis, based on Bayesian Belief Networks or Bayesian networks for short. A Bayesian network is a graphical model (directed acyclic graph) that allows representing the probabilistic structure of many variables assuming a localized type of dependency called the Markov property. The Markov property in this instance makes any node or random variable to be independent of any non-descendant node given information about its parent. A direct consequence of this property is that it is relatively easy to incorporate new evidence and derive the appropriate consequences, which in general is not an easy or feasible task. Typically we use Bayesian networks as predictive models for a small subset of the variables, either the leave nodes or the root nodes. In IKE, since most applications deal with diagnostics, we are interested in predicting the likelihood of the root nodes given new observations on any of the children nodes. The root nodes represent the various possible outcomes of the analysis, and an important problem is to determine when we have gathered enough evidence to lean toward one of these particular outcomes. This document presents criteria to decide when the evidence gathered is sufficient to draw a particular conclusion or decide in favor of a particular outcome by quantifying the uncertainty in the conclusions that are drawn from the data. The material in this document is organized as follows: Section 2 presents briefly a forensics Bayesian network, and we explore evaluating the information provided by new evidence by looking first at the posterior distribution of the nodes of interest, and then at the corresponding posterior odds ratios. Section 3 presents a third alternative: Bayes Factors. In section 4 we finalize by showing the relation between the posterior odds ratios and Bayes factors and showing examples these cases, and in section 5 we conclude by providing clear guidelines of how to use these for the type of Bayesian networks used in IKE.

97 MATHEMATICS AND COMPUTING↗