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At least 1,261 records · Page 70

A Novel Approach for Real-Time Quality Monitoring in Machining of Aerospace Alloy through Acoustic Emission Signal Transformation for DNN

Gamma titanium aluminide (γ-TiAl) is considered a high-performance, low-density replacement for nickel-based superalloys in the aerospace industry due to its high specific strength, which is retained at temperatures above 800 °C. However, low damage tolerance, i.e., brittle material behavior with a propensity to rapid crack propagation, has limited the application of γ-TiAl. Any cracks introduced during manufacturing would dramatically lower the useful (fatigue) life of γ-TiAl components, making the workpiece surface’s quality from finish machining a critical component to product quality and performance. To address this issue and enable more widespread use of γ-TiAl, this research aims to develop a real-time non-destructive evaluation (NDE) quality monitoring technique based on acoustic emission (AE) signals, wavelet transform, and deep neural networks (DNN). Previous efforts have opted for traditional approaches to AE signal analysis, using statistical feature extraction and classification, which face challenges such as the extraction of good/relevant features and low classification accuracy. Hence, this work proposes a novel AI-enabled method that uses a convolutional neural network (CNN) to extract rich and relevant features from a two-dimensional image representation of 1D time-domain AE signals (known as scalograms), subsequently classifying the AE signature based on pedigreed experimental data and finally predicting the process-induced surface quality. The results of the present work show good classification accuracy of 80.83% using scalogram images, in-situ experimental data, and a VGG-19 pre-trained neural network, establishing the significant potential for real-time quality monitoring in manufacturing processes.

36 MATERIALS SCIENCE↗

U.S. Department of Energy Atmospheric Radiation Measurement Climate Research Facility (2016 Fact Sheet)

The Atmospheric Radiation Measurement (ARM) Climate Research Facility is a U.S. Department of Energy scientific user facility that provides the climate research community with strategically located in situ and remote sensing observatories for measuring clouds, aerosols, and other parameters that influence Earth’s climate system. Scientists use these data to improve their understanding of clouds and aerosols, their interactions and coupling with Earth’s surface, and how these processes are represented in climate and earth system models. This scientific infrastructure, including several highly instrumented fixed, mobile, and aerial sites, and a comprehensive data archive, is available for use by scientists worldwide.

54 ENVIRONMENTAL SCIENCES↗

MSD CoP Webinar: "Advances in MSD-LIVE to Support the MSD Community of Practice"

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Advances in MSD-LIVE to Support the MSD Community of Practice Presenters: Casey Burleyson and Zoe Guillen (Pacific Northwest National Laboratory) Abstract: The MultiSector Dynamics Living, Intuitive, Value-adding, Environment (MSD-LIVE; msdlive.org) is a cloud-based data management system and advanced computing platform that enables MSD researchers to document and archive their data, run their models and analysis tools, and share their data, software, and workflows within the MSD Community of Practice. Recently, several high-profile datasets have attracted many new users to MSD-LIVE. This webinar has two goals: 1) To refamiliarize the MSD community and new users with the components of the platform (e.g., the data repository, model training notebooks, and data dashboards) and to highlight examples of how these components are advancing MSD science and 2) To demonstrate new features in v3 of the platform, released in late 2025. The main new feature in v3 is the ability to interactively explore data in MSD-LIVE without downloading it. MSD-LIVE users can now click a button in our data repository and launch a blank Jupyter notebook with access to the underlying data on AWS. Users can use the notebook to write analysis, visualization, or subsetting routines that process the data directly on the AWS cloud. We also added a GitHub integration feature that allows users to share analysis or visualization code they develop with the community of MSD-LIVE users. The webinar will wrap up with a look at what's coming next for MSD-LIVE in 2026. Moderator: Patrick M. Reed (MSD CoP Facilitation Team) This webinar was held on: May 12th, 2026 from 1-2 PM EST.

Open Science↗

The emergence of hydrogeophysics for improved understanding of subsurface processes over multiple scales

Geophysics provides a multidimensional suite of investigative methods that are transforming our ability to see into the very fabric of the subsurface environment, and monitor the dynamics of its fluids and the biogeochemical reactions that occur within it. Here we document how geophysical methods have emerged as valuable tools for investigating shallow subsurface processes over the past two decades and offer a vision for future developments relevant to hydrology and also ecosystem science. The field of “hydrogeophysics” arose in the late 1990s, prompted, in part, by the wealth of studies on stochastic subsurface hydrology that argued for better field-based investigative techniques. These new hydrogeophysical approaches benefited from the emergence of practical and robust data inversion techniques, in many cases with a view to quantify shallow subsurface heterogeneity and the associated dynamics of subsurface fluids. Furthermore, the need for quantitative characterization stimulated a wealth of new investigations into petrophysical relationships that link hydrologically relevant properties to measurable geophysical parameters. Development of time-lapse approaches provided a new suite of tools for hydrological investigation, enhanced further with the realization that some geophysical properties may be sensitive to biogeochemical transformations in the subsurface environment, thus opening up the new field of “biogeophysics.” Early hydrogeophysical studies often concentrated on relatively small “plot-scale” experiments. More recently, however, the translation to larger-scale characterization has been the focus of a number of studies. In conclusion, geophysical technologies continue to develop, driven, in part, by the increasing need to understand and quantify key processes controlling sustainable water resources and ecosystem services.

58 GEOSCIENCES↗

Data and scripts associated with “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds” (v2)

This data package is associated with the publication “Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds” submitted to Biogeochemistry by Ryan et al., 2024 (DOI: https://doi.org/10.1007/s10533-024-01169-5). This study aims to investigate fundamental and transferable drivers of dissolved organic matter (DOM) diversity across five nested watersheds within the contiguous United States. DOM diversity was explored using ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The samples and the unprocessed FTICR-MS data used in this study are publicly available on the Environmental System Science Data Infrastructure for a Virtual Ecosystem (ESS-DIVE) data repository (see DOIs below). The data for the Willamette, Gunnison, Connecticut, and Deschutes basins were collected as part of a collaboration between the Watershed Rules of Life (WROL) project and Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS). The data for the Yakima River basin (YRB) was collected by the PNNL River Corridor SFA. The raw, unprocessed FTICR-MS data with additional (meta)data can be found at doi:10.15485/1895159 for WROL samples and doi:10.15485/1898912 for YRB samples. This data package contains the processed data used in the associated manuscript. This package also contains ancillary geospatial, hydrological, and geochemical information that supports the interpretation of the FTICR-MS data within Ryan et al., 2024. This data package is associated with the GitHub repository found at https://github.com/WHONDRS-Hub/rcsfa-RC4-WROL-YRB_DOM_Diversity. This data package was originally published August 2024. It was updated January 2025 (modified files). See the change history in the readme more details. At the directory level, the data package is comprised of three folders: (1) data, (2) output, and (3) src; and five additional files including the data dictionary (file ending in "_dd.csv”) and file-level metadata (file ending in “_flmd.csv”). The “src” folder contains the scripts used to process the FTICR data, conduct the analyses, and produce the manuscript figures. The inputs for these scripts are in the “data” folder and the returned outputs in the “output” folder. Inputs include temporal and spatial metadata associated with the sampling efforts, processed FTICR data, and total and normalized putative biochemical transformations per sample. Outputs include cleaned and combined data presented as tables, descriptive statistics, and plots. The file-level metadata file lists all files contained in this data package and descriptions for each. The data dictionary describes the units and definitions for each tabular data column or row header.

54 ENVIRONMENTAL SCIENCES↗

Oak Ridge National Laboratory Site Sustainability Plan with FY 2016 Performance Data

Campus sustainability is part of an ongoing process of modernization at Oak Ridge National Laboratory (ORNL). Initiated in 2002, it grew to include the Sustainable Campus Initiative (SCI) as of 2008. The SCI embodies a diversity of areas, reflecting the multifaceted nature of sustainability and the resulting need for a holistic approach, by tapping ORNL’s multiplatform science and technology expertise in a pathway critical in catalyzing change and shaping the Laboratory’s future. The past year has shown significant progress for the SCI as well as for sustainable development at large, with the 21st Session of the Conference of the Parties (COP21) in Paris setting a new pace and direction for worldwide mitigation of climate change in the coming decades.

54 ENVIRONMENTAL SCIENCES↗

A refined genome-scale reconstruction of Chlamydomonas metabolism provides a platform for systems-level analyses

Microalgae have reemerged as organisms of prime biotechnological interest due to their ability to synthesize a suite of valuable chemicals. To harness the capabilities of these organisms, we need a comprehensive systems-level understanding of their metabolism, which can be fundamentally achieved through large-scale mechanistic models of metabolism. In this study, we present a revised and significantly improved genome-scale metabolic model for the widely-studied microalga, Chlamydomonas reinhardtii . The model, i Cre1355, represents a major advance over previous models, both in content and predictive power. i Cre1355 encompasses a broad range of metabolic functions encoded across the nuclear, chloroplast and mitochondrial genomes accounting for 1355 genes (1460 transcripts), 2394 and 1133 metabolites. We found improved performance over the previous metabolic model based on comparisons of predictive accuracy across 306 phenotypes (from 81 mutants), lipid yield analysis and growth rates derived from chemostat-grown cells (under three conditions). Measurement of macronutrient uptake revealed carbon and phosphate to be good predictors of growth rate, while nitrogen consumption appeared to be in excess. We analyzed high-resolution time series transcriptomics data using i Cre1355 to uncover dynamic pathway-level changes that occur in response to nitrogen starvation and changes in light intensity. This approach enabled accurate prediction of growth rates, the cessation of growth and accumulation of triacylglycerols during nitrogen starvation, and the temporal response of different growth-associated pathways to increased light intensity. Thus, i Cre1355 represents an experimentally validated genome-scale reconstruction of C. reinhardtii metabolism that should serve as a useful resource for studying the metabolic processes of this and related microalgae.

59 BASIC BIOLOGICAL SCIENCES↗

A science-driven approach to optimize the design for a biological small-angle neutron scattering instrument

Biological small-angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives ( i.e. the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. Further, the instrument is simulated with the McStas software package. The optimization process is driven by an evolutionary algorithm using McStas output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each McStas simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high-dimensional parameter space that is otherwise intractable; it allows the design of next-generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches.

47 OTHER INSTRUMENTATION↗

Toward Improved Regional Hydrological Model Performance Using State-Of-The-Science Data-Informed Soil Parameters

Accurate soil moisture and streamflow data are an aspirational need of many hydrologically relevant fields. Model simulated soil moisture and streamflow hold promise but models require validation prior to application. Calibration methods are commonly used to improve model fidelity but misrepresentation of the true dynamics remains a challenge. In this study, we leverage soil parameter estimates from the Soil Survey Geographic (SSURGO) database and the probability mapping of SSURGO (POLARIS) to improve the representation of hydrologic processes in the Weather Research and Forecasting Hydrological modeling system (WRF-Hydro) over a central California domain. Our results show WRF-Hydro soil moisture exhibits increased correlation coefficients ( r ), reduced biases, and increased Kling-Gupta Efficiencies (KGEs) across seven in situ soil moisture observing stations after updating the model's soil parameters according to POLARIS. Compared to four well-established soil moisture data sets including Soil Moisture Active Passive data and three Phase 2 North American Land Data Assimilation System land surface models, our POLARIS-adjusted WRF-Hydro simulations produce the highest mean KGE (0.69) across the seven stations. More importantly, WRF-Hydro streamflow fidelity also increases, especially in the case where the model domain is set up with SSURGO-informed total soil thickness. The magnitude and timing of peak flow events are better captured, r increases across nine United States Geological Survey stream gages, and the mean KGE across seven of the nine gages increases from 0.12 to 0.66. Our pre-calibration parameter estimate approach, which is transferable to other spatially distributed hydrological models, can substantially improve a model's performance, helping reduce calibration efforts and computational costs.

54 ENVIRONMENTAL SCIENCES↗

The SuperCam Instrument Suite on the Mars 2020 Rover: Science Objectives and Mast-Unit Description

On the NASA 2020 rover mission to Jezero crater, the remote determination of the texture, mineralogy and chemistry of rocks is essential to quickly and thoroughly characterize an area and to optimize the selection of samples for return to Earth. As part of the Perseverance payload, SuperCam is a suite of five techniques that provide critical and complementary observations via Laser-Induced Breakdown Spectroscopy (LIBS), Time-Resolved Raman and Luminescence (TRR/L), visible and near-infrared spectroscopy (VISIR), high-resolution color imaging (RMI), and acoustic recording (MIC). SuperCam operates at remote distances, primarily 2–7 m, while providing data at sub-mm to mm scales. We report on SuperCam’s science objectives in the context of the Mars 2020 mission goals and ways the different techniques can address these questions. The instrument is made up of three separate subsystems: the Mast Unit is designed and built in France; the Body Unit is provided by the United States; the calibration target holder is contributed by Spain, and the targets themselves by the entire science team. This publication focuses on the design, development, and tests of the Mast Unit; companion papers describe the other units. The goal of this work is to provide an understanding of the technical choices made, the constraints that were imposed, and ultimately the validated performance of the flight model as it leaves Earth, and it will serve as the foundation for Mars operations and future processing of the data.

47 OTHER INSTRUMENTATION↗

SU-E-J-174: Adaptive PET-Based Dose Painting with Tomotherapy

Purpose: PET imaging can be converted into dose prescription directly. Due to the variability of the intensity of PET the image, PET prescription maybe superior over uniform dose prescription. Furthermore, unlike the case in image reconstruction of not knowing the image solution in advance, the prescribed dose is known from a PET image a priori. Therefore, optimum beam orientations are derivable. Methods: We can assume the PET image to be the prescribed dose and invert it to determine the energy fluence. The same method used to reconstruct tissue images from projections could be used to solve the inverse problem of determining beam orientations and modulation patterns from a dose prescription [10]. Unlike standard tomographic reconstruction of images from measured projection profiles, the inversion of the prescribed dose results in photon fluence which may be negative and therefore unphysical. Two-dimensional modulated beams can be modelled in terms of the attenuated or exponential radon transform of the prescribed dose function (assumed to be the PET image in this case), an application of a Ram-Lak filter, and inversion by backprojection. Unlike the case in PET processing, however, the filtered beam obtained from the inversion represents a physical photon fluence. Therefore, a positivity constraint for the fluence (setting negative fluence to zero) must be applied (Brahme et al 1982, Bortfeld et al 1990) Results: Truncating the negative profiles from the PET data results in an approximation of the derivable energy fluence. Backprojection of the deliverable fluence is an approximation of the dose delivered. The deliverable dose is comparable to the original PET image and is similar to the PET image. Conclusion: It is possible to use the PET data or image as a direct indicator of deliverable fluence for cylindrical radiotherapy systems such as TomoTherapy.

60 APPLIED LIFE SCIENCES↗

A Transdisciplinary Review of Deep Learning Research and Its Relevance for Water Resources Scientists

Deep learning (DL), a new generation of artificial neural network research, has transformed industries, daily lives, and various scientific disciplines in recent years. DL represents significant progress in the ability of neural networks to automatically engineer problem-relevant features and capture highly complex data distributions. I argue that DL can help address several major new and old challenges facing research in water sciences such as interdisciplinarity, data discoverability, hydrologic scaling, equifinality, and needs for parameter regionalization. This review paper is intended to provide water resources scientists and hydrologists in particular with a simple technical overview, transdisciplinary progress update, and a source of inspiration about the relevance of DL to water. The review reveals that various physical and geoscientific disciplines have utilized DL to address data challenges, improve efficiency, and gain scientific insights. DL is especially suited for information extraction from image-like data and sequential data. Techniques and experiences presented in other disciplines are of high relevance to water research. Meanwhile, less noticed is that DL may also serve as a scientific exploratory tool. A new area termed AI neuroscience , where scientists interpret the decision process of deep networks and derive insights, has been born. This budding subdiscipline has demonstrated methods including correlation-based analysis, inversion of network-extracted features, reduced-order approximations by interpretable models, and attribution of network decisions to inputs. Moreover, DL can also use data to condition neurons that mimic problem-specific fundamental organizing units, thus revealing emergent behaviors of these units. Vast opportunities exist for DL to propel advances in water sciences.

54 ENVIRONMENTAL SCIENCES↗

Predicting orientation-dependent plastic susceptibility from static structure in amorphous solids via deep learning

It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotationally non-invariant local structure representation that enables different predictions for different loading orientations, which is found essential for high-fidelity prediction of the propensity for stress-driven shear transformations. This novel structure representation, when combined with convolutional neural network (CNN), a powerful deep learning algorithm, leads to unprecedented accuracy for identifying atoms with high propensity for shear transformations (i.e., plastic susceptibility), solely from the static structure in both two- and three-dimensional model glasses. The data-driven models trained on samples at one composition and a given processing history are found transferrable to glass samples with different processing histories or at different compositions in the same alloy system. Our analysis of the new structure representation also provides valuable insight into key atomic packing features that influence the local mechanical response and its anisotropy in glasses.

36 MATERIALS SCIENCE↗

Synergistic learning with multi-task DeepONet for efficient PDE problem solving

Multi-task learning (MTL) is an inductive transfer mechanism designed to leverage useful information from multiple tasks to improve generalization performance compared to single-task learning. It has been extensively explored in traditional machine learning to address issues such as data sparsity and overfitting in neural networks. In this work, we apply MTL to problems in science and engineering governed by partial differential equations (PDEs). However, implementing MTL in this context is complex, as it requires task-specific modifications to accommodate various scenarios representing different physical processes. To this end, we present a multi-task deep operator network (MT-DeepONet) to learn solutions across various functional forms of source terms in a PDE and multiple geometries in a single concurrent training session. We introduce modifications in the branch network of the vanilla DeepONet to account for various functional forms of a parameterized coefficient in a PDE. Additionally, we handle parameterized geometries by introducing a binary mask in the branch network and incorporating it into the loss term to improve convergence and generalization to new geometry tasks. Our approach is demonstrated on three benchmark problems: (1) learning different functional forms of the source term in the Fisher equation; (2) learning multiple geometries in a 2D Darcy Flow problem and showcasing better transfer learning capabilities to new geometries; and (3) learning 3D parameterized geometries for a heat transfer problem and demonstrate the ability to predict on new but similar geometries. Finally, our MT-DeepONet framework offers a novel approach to solving PDE problems in engineering and science under a unified umbrella based on synergistic learning that reduces the overall training cost for neural operators.

42 ENGINEERING↗

CORAL: A framework for rigorous self-validated data modeling and integrative, reproducible data analysis

Abstract Background Many organizations face challenges in managing and analyzing data, especially when relevant datasets arise from multiple sources and methods. Analyzing heterogeneous datasets and additional derived data requires rigorous tracking of their interrelationships and provenance. This task has long been a Grand Challenge of data science and has more recently been formalized in the FAIR principles: that all data objects be Findable, Accessible, Interoperable, and Reusable, both for machines and for people. Adherence to these principles is necessary for proper stewardship of information, for testing regulatory compliance, for measuring the efficiency of processes, and for facilitating reuse of data-analytical frameworks. Findings We present the Contextual Ontology-based Repository Analysis Library (CORAL), a platform that greatly facilitates adherence to all 4 of the FAIR principles, including the especially difficult challenge of making heterogeneous datasets Interoperable and Reusable across all parts of a large, long-lasting organization. To achieve this, CORAL's data model requires that data generators extensively document the context for all data, and our tools maintain that context throughout the entire analysis pipeline. CORAL also features a web interface for data generators to upload and explore data, as well as a Jupyter notebook interface for data analysts, both backed by a common API. Conclusions CORAL enables organizations to build FAIR data types on the fly as they are needed, avoiding the expense of bespoke data modeling. CORAL provides a uniquely powerful platform to enable integrative cross-dataset analyses, generating deeper insights than are possible using traditional analysis tools.

97 MATHEMATICS AND COMPUTING↗

CosmoFlow: Using Deep Learning to Learn the Universe at Scale

Deep learning is a promising tool to determine the physical model that describes our universe. To handle the considerable computational cost of this problem, we present CosmoFlow: a highly scalable deep learning application built on top of the TensorFlow framework. CosmoFlow uses efficient implementations of 3D convolution and pooling primitives, together with improvements in threading for many element-wise operations, to improve training performance on Intel ® Xeon Phi™ processors. We also utilize the Cray PE Machine Learning Plugin for efficient scaling to multiple nodes. We demonstrate fully synchronous data-parallel training on 8192 nodes of Cori with 77% parallel efficiency, achieving 3.5 Pflop/s sustained performance. To our knowledge, this is the first large-scale science application of the TensorFlow framework at supercomputer scale with fully-synchronous training. Here, these enhancements enable us to process large 3D dark matter distribution and predict the cosmological parameters Ω M , σ 8 and n s with unprecedented accuracy.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Red Storm Case Study

Sandia and Cray Inc. co-developed Red Storm, a distributed memory, massively paralleled highperformance supercomputer modeled on ASCI Redl, to run computer codes used for conducting materials science simulations for national security. Supercomputers have some of the fastest highperformance systems available and are used primarily for scientific and engineering work requiring exceedingly high-speed computations. Unlike conventional computers, supercomputers have large storage capacity; more than one central processing unit to rapidly retrieve stored data and program instructions; and input/output capability.

97 MATHEMATICS AND COMPUTING↗

US Department of Energy, Office of Science, High-Performance Computing Facility: 2023 Operational Assessment Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure. As a US Department of Energy (DOE) Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through effective allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world. In calendar year (CY) 2023, the OLCF supported 1,676 users and 598 projects and exceeded all targets for user satisfaction. The facility received an average satisfaction score of 4.52 out of 5 on the annual user survey, and 94% of respondents reported a high satisfaction rate with the OLCF overall. Of the 3,619 user tickets submitted in CY 2023, OLCF staff resolved 97% within 3 business days. The facility opened Frontier to full scientific operations this year. Two projects conducted on Frontier received the Association for Computing Machinery (ACM) Gordon Bell Prize and the Gordon Bell Special Prize for Climate Modeling, and a third earned a nomination as a Gordon Bell Prize finalist. The facility’s previous flagship machine, Summit, gained new life and was extended through 2024 in part to help provide resources to the Integrated Research Infrastructure (IRI) projects and the National Artificial Intelligence Research Resource (NAIRR) pilot program. The facility instantiated an Advanced Computing Ecosystem testbed in part to support IRI workflows. OLCF made interactivity easier and more accessible to users than ever through tools like Jupyter notebooks and workflows.

97 MATHEMATICS AND COMPUTING↗