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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Faster approximate subgraph counts with privacy

One of the most common problems studied in the context of differential privacy for graph data is counting the number of non-induced embeddings of a subgraph in a given graph. These counts have very high global sensitivity. Therefore, adding noise based on powerful alternative techniques, such as smooth sensitivity and higher-order local sensitivity have been shown to give significantly better accuracy. However, all these alternatives to global sensitivity become computationally very expensive, and to date efficient polynomial time algorithms are known only for few selected subgraphs, such as triangles, k-triangles, and k-stars. In this paper, we show that good approximations to these sensitivity metrics can be still used to get private algorithms. Using this approach, we much faster algorithms for privately counting the number of triangles in real-world social networks, which can be easily parallelized. We also give a private polynomial time algorithm for counting any constant size subgraph using less noise than the global sensitivity; we show this can be improved significantly for counting paths in special classes of graphs

Nguyen, Dung↗
NASA NTRS2003

A Graph Based Backtracking Algorithm for Solving General CSPs

Many AI tasks can be formalized as constraint satisfaction problems (CSPs), which involve finding values for variables subject to constraints. While solving a CSP is an NP-complete task in general, tractable classes of CSPs have been identified based on the structure of the underlying constraint graphs. Much effort has been spent on exploiting structural properties of the constraint graph to improve the efficiency of finding a solution. These efforts contributed to development of a class of CSP solving algorithms called decomposition algorithms. The strength of CSP decomposition is that its worst-case complexity depends on the structural properties of the constraint graph and is usually better than the worst-case complexity of search methods. Its practical application is limited, however, since it cannot be applied if the CSP is not decomposable. In this paper, we propose a graph based backtracking algorithm called omega-CDBT, which shares merits and overcomes the weaknesses of both decomposition and search approaches.

Pang, Wanlin↗
DOE OSTI2023

Seven open problems in applied combinatorics

We present and discuss seven different open problems in applied combinatorics. Additionally, the application areas relevant to this compilation include quantum computing, algorithmic differentiation, topological data analysis, iterative methods, hypergraph cut algorithms, and power systems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Plan-graph Based Heuristics for Conformant Probabilistic Planning

In this paper, we introduce plan-graph based heuristics to solve a variation of the conformant probabilistic planning (CPP) problem. In many real-world problems, it is the case that the sensors are unreliable or take too many resources to provide knowledge about the environment. These domains are better modeled as conformant planning problems. POMDP based techniques are currently the most successful approach for solving CPP but have the limitation of state- space explosion. Recent advances in deterministic and conformant planning have shown that plan-graphs can be used to enhance the performance significantly. We show that this enhancement can also be translated to CPP. We describe our process for developing the plan-graph heuristics and estimating the probability of a partial plan. We compare the performance of our planner PVHPOP when used with different heuristics. We also perform a comparison with a POMDP solver to show over a order of magnitude improvement in performance.

Ramakrishnan, Salesh↗
NASA NTRSDate not supplied

Aerial Vehicle Routing and Scheduling for UAS Traffic Management: A Hybrid Monte Carlo Tree Search Approach

We present the Multi-Route Weighted Package Delivery Problem (MRWPDP) and a scalable solution methodology as a major step towards enabling an airspace deconfliction service for drone delivery operations. The problem is motivated by Strategic deconfliction under the FAA’s “Unmanned Aircraft Systems Traffic Management” Concept of Operations. MRWPDP falls under a class of vehicle routing and scheduling problems, and as such is NP-Hard. In MRWPDP, a graph network is given which consists of depots, drop-off sites, and multiple routes connecting the two. In addition, routes are weighted by the associated ground risk and total travel distance for package delivery. The goal is to optimally schedule the departure time and assign routes to a known set of vehicles at the depot. We propose a heuristic solution to the problem by borrowing techniques from Mixed Integer Linear Programming (MILP), Constraint Programming, and Monte Carlo Tree Search (MCTS). The resulting hybrid framework is MCTS with Bound-and-Prune (BP) and rapid simulated updates (U), or MCTS-BP-U. This approach is able to quickly provide a feasible solution for MRWPDP, even for large problem instances up to 1000 vehicles. We provide a MILP formulation of MRWPDP and compare its performance against MCTS-BP-U in terms of solution quality. An agent-based model simulation is conducted as a final step to validate the efficacy of our approach.

air traffic scheduling↗
NASA NTRSDate not supplied

Aerial Vehicle Routing and Scheduling for UAS Traffic Management: A Hybrid Monte Carlo Tree Search Approach

We present the Multi-Route Weighted Package Delivery Problem (MRWPDP) and a scalable solution methodology as a major step towards enabling an airspace deconfliction service for drone delivery operations. The problem is motivated by Strategic deconfliction under the FAA’s “Unmanned Aircraft Systems Traffic Management” Concept of Operations. MRWPDP falls under a class of vehicle routing and scheduling problems, and as such is NP-Hard. In MRWPDP, a graph network is given which consists of depots, drop-off sites, and multiple routes connecting the two. In addition, routes are weighted by the associated ground risk and total travel distance for package delivery. The goal is to optimally schedule the departure time and assign routes to a known set of vehicles at the depot. We propose a heuristic solution to the problem by borrowing techniques from Mixed Integer Linear Programming (MILP), Constraint Programming, and Monte Carlo Tree Search (MCTS). The resulting hybrid framework is MCTS with Bound-and-Prune (BP) and rapid simulated updates (U), or MCTS-BP-U. This approach is able to quickly provide a feasible solution for MRWPDP, even for large problem instances up to 1000 vehicles. We provide a MILP formulation of MRWPDP and compare its performance against MCTS-BP-U in terms of solution quality. An agent-based model simulation is conducted as a final step to validate the efficacy of our approach.

air traffic scheduling↗
DOE OSTI2021

Static Graphs for Coding Productivity in OpenACC

The main contribution of this work is to increase the coding productivity for GPU programming by using the concept of Static Graphs. To do so, we have combined the new CUDA Graph API with the OpenACC programming model. We use as test cases a well-known and widely used problems in HPC and AI: the Particle Swarm Optimization. We complement the OpenACC functionality with the use of CUDA Graph, achieving accelerations of more than one order of magnitude, and a performance very close to a reference and optimized CUDA code. Finally, we propose a new specification to incorporate the concept of Static Graphs into the OpenACC specification.

Toledo, Leonel↗
DOE OSTI2022

Accelerating the Inference of the Exa.TrkX Pipeline

Recently, graph neural networks (GNNs) have been successfully used for a variety of particle reconstruction problems in high energy physics, including particle tracking. The Exa.TrkX pipeline based on GNNs demonstrated promising performance in reconstructing particle tracks in dense environments. It includes five discrete steps: data encoding, graph building, edge filtering, GNN, and track labeling. All steps were written in Python and run on both GPUs and CPUs. In this work, we accelerate the Python implementation of the pipeline through customized and commercial GPU-enabled software libraries, and develop a C++ implementation for inferencing the pipeline. The implementation features an improved, CUDA-enabled fixed-radius nearest neighbor search for graph building and a weakly connected component graph algorithm for track labeling. GNNs and other trained deep learning models are converted to ONNX and inferenced via the ONNX Runtime C++ API. The complete C++ implementation of the pipeline allows integration with existing tracking software. We report the memory usage and average event latency tracking performance of our implementation applied to the TrackML benchmark dataset.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

An finite element analysis surrogate model with boundary oriented graph embedding approach for rapid design

Abstract In this work, we present a boundary oriented graph embedding (BOGE) approach for the graph neural network to assist in rapid design and digital prototyping. The cantilever beam problem has been solved as an example to validate its potential of providing physical field results and optimized designs using only 10 ms. Providing shortcuts for both boundary elements and local neighbor elements, the BOGE approach can embed unstructured mesh elements into the graph and performs an efficient regression on large-scale triangular-mesh-based finite element analysis (FEA) results, which cannot be realized by other machine-learning-based surrogate methods. It has the potential to serve as a surrogate model for other boundary value problems. Focusing on the cantilever beam problem, the BOGE approach with 3-layer DeepGCN model achieves the regression with mean square error (MSE) of 0.011 706 (2.41% mean absolute percentage error) for stress field prediction and 0.002 735 MSE (with 1.58% elements having error larger than 0.01) for topological optimization. The overall concept of the BOGE approach paves the way for a general and efficient deep-learning-based FEA simulator that will benefit both industry and Computer Aided Design (CAD) design-related areas.

42 ENGINEERING↗
DOE OSTI2021

A variant selection framework for genome graphs

Abstract Motivation Variation graph representations are projected to either replace or supplement conventional single genome references due to their ability to capture population genetic diversity and reduce reference bias. Vast catalogues of genetic variants for many species now exist, and it is natural to ask which among these are crucial to circumvent reference bias during read mapping. Results In this work, we propose a novel mathematical framework for variant selection, by casting it in terms of minimizing variation graph size subject to preserving paths of length α with at most δ differences. This framework leads to a rich set of problems based on the types of variants [e.g. single nucleotide polymorphisms (SNPs), indels or structural variants (SVs)], and whether the goal is to minimize the number of positions at which variants are listed or to minimize the total number of variants listed. We classify the computational complexity of these problems and provide efficient algorithms along with their software implementation when feasible. We empirically evaluate the magnitude of graph reduction achieved in human chromosome variation graphs using multiple α and δ parameter values corresponding to short and long-read resequencing characteristics. When our algorithm is run with parameter settings amenable to long-read mapping (α = 10 kbp, δ = 1000), 99.99% SNPs and 73% SVs can be safely excluded from human chromosome 1 variation graph. The graph size reduction can benefit downstream pan-genome analysis. Availability and implementation https://github.com/AT-CG/VF. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Hydrogen bond arrangements in (H 2 O) 20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis

Here we provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H 2 O) 20 (D-cage), (H 2 O) 24 (T-cage), and (H 2 O) 28 (H-cage) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices. Based on the enumeration of the possible hydrogen bonding networks for a fixed oxygen atom scaffold, the residual entropy (S 0 ) of these three gas phase cages was estimated at 0.754 82, 0.754 44, and 0.754 17 · Nk b , where N is the number of molecules and k b is Boltzmann’s constant. A previously identified descriptor of enhanced stability based on the relative arrangement and connectivity of nearest-neighbor fragments on the polyhedral water cluster [strong-weak-effective-bond model] also applies to the larger hollow cages. The three cages contain a maximum of 7, 9, and 11 such preferable arrangements of trans nearest dimer pairs with one “free” OH bond on the donor molecule (t1d dimers). The Many-Body Expansion (MBE) up to the 4-body suggests that the many-body terms vary nearly linearly with the cluster binding energy. Using a hierarchical approach of screening the relative stability of networks starting from optimizations with the TIP4P, TTM2.1-F, and MB-pol classical potentials, subsequently refining at more accurate levels of electronic structure theory (DFT and MP2), and finally correcting for zero-point energy, we were able to identify a group of four low-lying isomers of the (H 2 O) 24 T-cage, two of which are antisymmetric and the other two form a pair of antipode configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Aeroacoustics of turbulent shear flows

Recent analytical, numerical-simulation and experimental studies of sound generation by high-Reynolds-number turbulent shear flows are reviewed, with a focus on the application of linear rapid-distortion theory to the calculation of the unsteady flow field producing the sound. This approach is considered the most important alternative to acoustic-analogy methods. Topics surveyed include the linear theory of solid-surface interactions, the jet-noise problem, extensions to more complex turbulent flows, and supersonic flows. Graphs comparing theoretical and experimental results are shown.

Goldstein, M. E.↗
NASA NTRS1985

The relations between the linear and bilinear atmospheric tidal fields in geometric height and in log-pressure coordinates

Theoretical models of planetary-atmosphere tidal fields are examined analytically, comparing models based on geometric-height coordinates with those employing log-pressure coordinates. The relationship between the linearized meteorological variables in the two systems is explored for classical tidal theory and its reduction to the Laplace tidal equation, and it is shown that identical horizontal and vertical equations are obtained. Also considered are the tidal zonal-mean bilinear flux convergences and their Eliassen-Palm formulations. Numerical results for problems involving the earth and Mars atmospheres are presented in graphs and discussed.

Zurek, Richard W.↗
NASA NTRS1991

A Numerical Study of Hypersonic Forebody/Inlet Integration Problem

A numerical study of hypersonic forebody/inlet integration problem is presented in the form of the view-graphs. The following topics are covered: physical/chemical modeling; solution procedure; flow conditions; mass flow rate at inlet face; heating and skin friction loads; 3-D forebogy/inlet integration model; and sensitivity studies.

Kumar, Ajay↗
DOE OSTI2026

User Manual - HydraGNN v5.0: Distributed Implementation of Multi-Tasking Graph Neural Networks

This document serves as the user manual for HydraGNN v5.0, a scalable graph neural network (GNN) architecture for simultaneous prediction of multiple target properties using multi-task learning (MTL). This version of HydraGNN has been developed primarily to support the development, training, and deployment of predictive graph-based deep learning (DL) models for atomistic materials modeling. HydraGNN is templated over 13 message-passing policies, including invariant models (GIN, PNA, PNAPlus, GAT, MFC, CGCNN, SAGE, SchNet, DimeNet) and equivariant models (EGNN, PNAEq, PAINN, MACE), and supports distributed training via distributed data parallelism (DDP), DeepSpeed, and Fully Sharded Data Parallelism (FSDP) on leadership-class supercomputers. Although HydraGNN can be applied to problems beyond atomistic materials modeling, its current use is confined to homogeneous graphs. Additional capabilities include machine-learned interatomic potentials with energy-conserving forces, General, Powerful, and Scalable Graph Transformer (GraphGPS) global attention, periodic boundary conditions, hyperparameter optimization, mixed-precision training, and uncertainty quantification.

97 MATHEMATICS AND COMPUTING↗
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↗