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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 451 records · Page 25

Comment on “Recent global decline of CO 2 fertilization effects on vegetation photosynthesis”

Wang et al. (Research Articles, 11 December 2020, p. 1295) reported a large decrease in CO 2 fertilization effect (CFE) across the globe during the period 1982–2015 and suggested that ecosystem models underestimate the rate of CFE decline. We find that their claims are artifacts of incorrect processing of satellite data and problematic methods for deriving and comparing CFE between satellite data and model simulations.

54 ENVIRONMENTAL SCIENCES↗

Fourier Analyses of High-Order Continuous and Discontinuous Galerkin Methods

In this paper, we present a Fourier analysis of wave propagation problems subject to a class of continuous and discontinuous discretizations using high-degree Lagrange polynomials. This allows us to obtain explicit analytical formulas for the dispersion relation and group velocity and, for the first time to our knowledge, characterize analytically the emergence of gaps in the dispersion relation at specific wavenumbers, when they exist, and compute their specific locations. Wave packets with energy at these wavenumbers will fail to propagate correctly, leading to significant numerical dispersion. We also show that the Fourier analysis generates mathematical artifacts, and we explain how to remove them through a branch selection procedure conducted by analysis of eigenvectors and associated reconstructed solutions. The higher frequency eigenmodes, named erratic in this study, are also investigated analytically and numerically.

97 MATHEMATICS AND COMPUTING↗

Scalable Pattern Matching in Metadata Graphs via Constraint Checking

Pattern matching is a fundamental tool for answering complex graph queries. Unfortunately, existing solutions have limited capabilities: They do not scale to process large graphs and/or support only a restricted set of search templates or usage scenarios. Moreover, the algorithms at the core of the existing techniques are not suitable for today’s graph processing infrastructures relying on horizontal scalability and shared-nothing clusters, as most of these algorithms are inherently sequential and difficult to parallelize. In this article we present an algorithmic pipeline that bases pattern matching on constraint checking. The key intuition is that each vertex and edge participating in a match has to meet a set of constraints implicitly specified by the search template. These constraints can be verified independently and typically are less expensive to compute than searching the full template. The pipeline we propose generates these constraints and iterates over them to eliminate all the vertices and edges that do not participate in any match, thus reducing the background graph to a subgraph that is the union of all template matches—the complete set of all vertices and edges that participate in at least one match. Additional analysis can be performed on this annotated, reduced graph, such as full match enumeration, match counting, or computing vertex/edge centrality. Furthermore, a vertex-centric formulation for constraint checking algorithms exists, and this makes it possible to harness existing high-performance, vertex-centric graph processing frameworks. This technique (i) enables highly scalable pattern matching in metadata (labeled) graphs; (ii) supports arbitrary patterns with 100% precision; (iii) enables tradeoffs between precision and time-to-solution, while always selects all vertices and edges that participate in matches, thus offering 100% recall; and (iv) supports a set of popular data analytics scenarios. We implement our approach on top of HavoqGT, an open-source asynchronous graph processing framework, and demonstrate its advantages through strong and weak scaling experiments on massive scale real-world (up to 257 billion edges) and synthetic (up to 4.4 trillion edges) labeled graphs, respectively, and at scales (1,024 nodes / 36,864 cores), orders of magnitude larger than used in the past for similar problems. This article serves two purposes: First, it synthesises the knowledge accumulated during a long-term project. Second, it presents new system features, usage scenarios, optimizations, and comparisons with related work that strengthen the confidence that pattern matching based on iterative pruning via constraint checking is an effective and scalable approach in practice. The new contributions include the following: (i) We demonstrate the ability of the constraint checking approach to efficiently support two additional search scenarios that often emerge in practice, interactive incremental search and exploratory search. (ii) We empirically compare our solution with two additional state-of-the-art systems, Arabsque and TriAD. (iii) We show the ability of our solution to accommodate a more diverse range of datasets with varying properties, e.g., scale, skewness, label distribution, and match frequency. (iv) We introduce or extend a number of system features (e.g., work aggregation, load balancing, and the ability to cap the generated traffic) and design optimizations and demonstrate their advantages with respect to improving performance and scalability. (v) We present bottleneck analysis and insights into artifacts that influence performance. (vi) We present a theoretical complexity argument that motivates the performance gains we observe.

97 MATHEMATICS AND COMPUTING↗

Performance Analysis and Optimal Node-aware Communication for Enlarged Conjugate Gradient Methods

Krylov methods are a key way of solving large sparse linear systems of equations but suffer from poor strong scalability on distributed memory machines. Furthermore, this is due to high synchronization costs from large numbers of collective communication calls alongside a low computational workload. Enlarged Krylov methods address this issue by decreasing the total iterations to convergence, an artifact of splitting the initial residual and resulting in operations on block vectors. In this article, we present a performance study of an enlarged Krylov method, Enlarged Conjugate Gradients (ECG), noting the impact of block vectors on parallel performance at scale. Most notably, we observe the increased overhead of point-to-point communication as a result of denser messages in the sparse matrix-block vector multiplication kernel. Additionally, we present models to analyze expected performance of ECG, as well as motivate design decisions. Most importantly, we introduce a new point-to-point communication approach based on node-aware communication techniques that increases efficiency of the method at scale.

97 MATHEMATICS AND COMPUTING↗

A Compound Data Poisoning Technique with Significant Adversarial Effects on Transformer-based Sentiment Classification Tasks

Transformer-based models have demonstrated much success in various natural language processing tasks. However, they are often vulnerable to adversarial attacks, such as data poisoning, which can intentionally fool the model into generating incorrect results. In this article, we present a novel, compound variant of a data poisoning attack on a transformer-based model that maximizes the poisoning effect while minimizing the scope of poisoning. Here we do so by combining the established data poisoning technique (label flipping) with a novel adversarial artifact selection and insertion technique aimed at minimizing detectability and the scope of the poisoning footprint. We find that by using a combination of these two techniques, we achieve a state-of-the-art attack success rate of approximately 90% while poisoning only 0.5% of the original training set, thus minimizing the scope and detectability of the poisoning action. These findings have the potential to advance the development of better data poisoning detection methods.

97 MATHEMATICS AND COMPUTING↗

Estimating the Diffusion Coefficient of Lithium in Graphite: Extremely Fast Charging and a Comparison of Data Analysis Techniques

Galvanostatic intermittent titration experiments were performed in three-electrode cells to characterize the effect of C/2, 2-C and 4-C charge rates on the observed lithium diffusion coefficient. As part of the data analysis process, we compared the classic Weppner-Huggins analysis of polarization data with a newer (Wang et al.) analysis method for depolarization data. At low values of x in Li x C 6 , both analysis methods showed the same general trend in the apparent lithium diffusion coefficient, 4-C > 2-C > C/2. The two techniques differed in the magnitude of the estimated diffusion coefficient by about a factor of 100. The observed increase in diffusion coefficient does not last over a large compositional range. Since the estimates from the method of Weppner and Huggins may contain artifacts due to the use of particulate electrodes and high charge rates, the method of Wang et al. may produce better values.

25 ENERGY STORAGE↗

Simulating pitch angle scattering using an explicitly solvable energy-conserving algorithm

Particle distribution functions evolving under the Lorentz operator can be simulated with the Langevin equation for pitch angle scattering. This approach is frequently used in particle based Monte-Carlo simulations of plasma collisions, among others. However, most numerical treatments do not guarantee energy conservation, which may lead to unphysical artifacts such as numerical heating and spectra distortions. We present a novel structure-preserving numerical algorithm for the Langevin equation for pitch angle scattering. Similar to the well-known Boris algorithm, the proposed numerical scheme takes advantage of the structure-preserving properties of the Cayley transform when calculating the velocity-space rotations. The resulting algorithm is explicitly solvable, while preserving the norm of velocities down to machine precision. We demonstrate that the method has the same order of numerical convergence as the traditional stochastic Euler-Maruyama method.

Zhang, Xin↗

TomoTwin: A simple digital twin for synchrotron tomography

A digital twin for synchrotron-based tomography for generating synthetic datasets from ground-truth phantoms. The code outputs greyscale projection images / tomographic volumes with realistic artifacts such as noise and phase-contrast and emulates their dependence on the acquisition parameters defining the beam and detector configuration. Some ground-truth phantoms are included with the code.

TEKAWADE, ANIKET↗

PyOECP: A flexible open-source software for the measurement and modeling of the dielectric spectrum from the reflection coefficient

We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to complex permittivity is performed based on two different models, including the capacitance model and the antenna model. The software library contains dielectric spectra of common reference liquids, which can be used to transform the reflection coefficient into the dielectric spectra. Several Python routines that are commonly employed (e.g., SciPy and NumPy) are only required so that the users can alter the software structure depending on their needs. The modeling algorithm exploits the Markov chain Monte Carlo method for the data regression. The discrete relaxation models can be built by a proper combination of well-known relaxation models. In addition to these models, the electrode polarization, which is a common measurement artifact for interpreting the dielectric spectra, can be incorporated in the modeling algorithm. A continuous relaxation model, which solves the Fredholm integral equation of the first kind (a mathematically ill-posed problem) is also included.

Yoon, Tae-Jun↗

Visualization Quality Assessment

Understanding how inaccuracies in visualizations affect users’ perception and understanding of scientific data is hard. Inaccuracies in visualizations are quite common and could arise from a range of sources such as errors in the original dataset arising from compression artifacts, errors in the capturing device, noise during transmission of the data, effects due to the algorithm being used to convert data to visualization images, images generated from neural networks, and sources we have yet to discover. Many image quality assessment metrics have been developed to quantify image errors. However, these are usually focused on “natural images” rather than visualizations of scientific data. Common image quality assessment metrics (IQAs) include MSE, PSNR, perceptual metrics such SSIM, FSIM as well as perceptual metrics using deep learning approaches. However, a critical part of understanding how errors are perceived by humans, and subsequently developing more accurate quality assessment metrics, is through user evaluation studies. The goal of this software is to develop a visualization quality assessment (VQA) process that will enable the generation of VQAs that can be used to quantify errors in scientific data visualizations. The VQA development process will include software to support user evaluation experimental design, analysis of visualization differences against standard quality metrics, and the ability to develop additional VQA metrics specific to scientific visualization images.

Grosset, Andre↗

Fusion RF Modeling Machine Learning (FusionML_RF) v1.0

FusionML_RF consists of multiple codes and trained machine learning (ML) models that perform low-cost output modeling from the Genray-CQL3D. Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. For example, completing a single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time. On the other hand, these ML models achieve ~ms of inference time with high accuracy across the input parameter space. This software collection consists of multiple components. (1) codes that use ML methods and precomputed Genray-CQL3D simulation output to build regression models that enable approximate computations of Genray-CLQ3D outputs from arbitrary but physically meaningful input parameters (surrogate modeling); (2) three trained models created by the team, using a database of 16,000+ GENRAY/CQL3D simulations, to study the performance of ML models for surrogate modeling; (3) codes that load the trained models and simulation data, and then compute mean squared error between the models' predictions and the ground truth of simulation output data. This collection is being made available in conjunction with a scientific publication about the work to promote reusability and provide an artifact of the scientific work.

Bai, Zhe↗

DOLCE: A Model-Based Probabilistic Diffusion Framework for Limited-Angle CT Reconstruction

Limited-Angle Computed Tomography (LACT) is a non-destructive evaluation technique used in a variety of applications ranging from security to medicine. The limited angle coverage in LACT is often a dominant source of severe artifacts in the reconstructed images, making it a challenging inverse problem. We present DOLCE, a new deep model-based framework for LACT that uses a conditional diffusion model as an image prior. Diffusion models are a recent class of deep generative models that are relatively easy to train due to their implementation as image denoisers. DOLCE can form high-quality images from severely under-sampled data by integrating data-consistency updates with the sampling updates of a diffusion model, which is conditioned on the transformed limited-angle data. We show through extensive experimentation on several challenging real LACT datasets that, the same pre-trained DOLCE model achieves the SOTA performance on drastically different types of images. Additionally, we show that, unlike standard LACT reconstruction methods, DOLCE naturally enables the quantification of the reconstruction uncertainty by generating multiple samples consistent with the measured data.

Kim, Hyojin↗

Osprey Framework v0.2.2

The Alpha Berkeley Framework is a software architecture for building agentic AI systems that coordinate multi-step workflows in scientific and industrial environments. It is based on a plan-first orchestration model, where natural language requests are translated into execution plans with explicit dependencies and optional human approval. The framework includes capability classification, which selects relevant tools on a per-task basis to keep orchestration efficient as the number of available tools grows. It incorporates task extraction methods that compress conversational context and integrate external resources such as databases, APIs, and knowledge bases into structured, machine-readable tasks. Execution is supported by modular services with checkpointing, artifact management, and error handling, allowing workflows to be paused, inspected, and resumed. The system is designed for deployment in production environments, supporting both local and containerized execution as well as integration with HPC clusters. Interfaces include command-line tools, browser-based workflows, and containerized services. The framework has been demonstrated in tutorial examples and deployed at the Advanced Light Source, where it coordinates accelerator control and analysis workflows.

Hellert, Thorsten [Lawrence Berkeley National Labo↗

DONUT: Physics-aware Machine Learning for Real-time X-ray Nanodiffraction Analysis

SF-25-088 Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a significant bottleneck, often hindered by artifacts and computational demands. In scanning X-ray nanodiffraction microscopy, which is widely used to spatially resolve structural heterogeneities, this challenge is compounded by the convolution of the divergent beam with the sample’s local structure. To address this, we introduce DONUT (Diffraction with Optics for Nanobeam by Unsupervised Training), a physics-aware neural network designed for the rapid and automated analysis of nanobeam diffraction data. By incorporating a differentiable geometric diffraction model directly into its architecture, DONUT learns to predict crystal lattice strain and orientation in real-time. Crucially, this is achieved without reliance on labeled datasets or pre-training, overcoming a fundamental limitation for supervised machine learning in X-ray science. We demonstrate experimentally that DONUT accurately extracts all features within the data over 200 times more efficiently than conventional fitting methods.

Zhou, Tao [Argonne National Laboratory (ANL), Argo↗

Polarized Deep-Inelastic Scattering with Spin Correlations in Herwig 7

This repository is the research software and reproducibility companion for the HerwigPol polarized deep-inelastic scattering implementation developed for Herwig 7. It brings together the modified Herwig and ThePEG source snapshots, the curated POLDIS fixed-order reference code, the custom Rivet analyses, the DIS validation workflow, and the paper source in a single formal repository layout. The repository is intended to preserve the source-level ingredients needed to rebuild and re-run the validated DIS studies. It therefore tracks code, input cards, workflow drivers, and technical notes, while intentionally excluding generated artifacts such as build products, campaign outputs, merged YODA files, plots, and rendered paper outputs.

Papaefstathioou, Andreas [Kennesaw State Universit↗

pyndev v0.2.0

Pyndev is development wrapper over a proprietary network automation framework name Cisco NSO. NSO consists of developer created and maintained packages that are flat and fragile. Pyndev translates these artifacts to pure python packages that can then be managed with modern Python tooling.

Stephens, William [Lawrence Berkeley National Labo↗