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All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Land-Use and Land-Cover Change around Mobile Bay, Alabama from 1974-2008

This document summarizes the major findings of a Gulf of Mexico Application Pilot project led by NASA Stennis Space Center (SSC) in conjunction with a regional collaboration network of the Gulf of Mexico Alliance (GOMA). NASA researchers processed and analyzed multi-temporal Landsat data to assess land-use and land-cover (LULC) changes in the coastal counties of Mobile and Baldwin, AL between 1974 and 2008. Our goal was to create satellite-based LULC data products using methods that could be transferable to other coastal areas of concern within the Gulf of Mexico. The Mobile Bay National Estuary Program (MBNEP) is the primary end-user, however, several other state and local groups may benefit from the project s data products that will be available through NOAA-NCDDC s Regional Ecosystem Data Management program. Mobile Bay is a critical ecologic and economic region in the Gulf of Mexico and to the entire country. Mobile Bay was designated as an estuary of national significance in 1996. This estuary receives the fourth largest freshwater inflow in the United States. It provides vital nursery habitat for commercially and recreationally important fish species. It has exceptional aquatic and terrestrial bio-diversity, however, its estuary health is influenced by changing LULC patterns, such as urbanization. Mobile and Baldwin counties have experienced a population growth of 1.1% and 20.5% from 2000-2006. Urban expansion and population growth are likely to accelerate with the construction and operation of the ThyssenKrupp steel mill in the northeast portion of Mobile County. Land-use and land-cover change can negatively impact Gulf coast water quality and ecological resources. The conversion of forest to urban cover types impacts the carbon cycle and increases the freshwater and sediment in coastal waters. Increased freshwater runoff decreases salinity and increases the turbidity of coastal waters, thus impacting the growth potential of submerged aquatic vegetation (SAV), which is critical nursing ground for many Gulf fish species. A survey of Mobile Bay SAV showed widespread decreases since the 1940s. Prior to our project, coastal environmental managers in Baldwin and Mobile counties needed more understanding of the historical LULC for properly assessing the impacts of urbanization. In particular, more information on the location and extent of changing urbanization LULC patterns was needed to aid LULC planning and to assess predictions of future LULC patterns. Our products will assist the coastal environmental managers and land-use planners in making better community growth planning decisions. Our project also will help to establish a historical baseline of LULC distributions, which is a fundamental need in any stewardship plan. The primary research objective of our project was to produce historic and current geospatial LULC change products across a 34-year time frame. A multi-decadal coastal LULC change product was the major project deliverable. The geographic extent and nature of change was quantified and assessed for the upland herbaceous, barren, open water, urban, upland forest, woody wetland, and non-woody wetlanddominated land cover types. We focused on regional analyses of decadal-scale urban expansion and watershed-scaled analyses of LULC change for multiple areas of concern to the Mobile Bay NEP (Figure A). We used the following dates to derive LULC classification products from Landsat data: 1974, 1979, 1984, 1988, 1991, 1996, 2001, 2005, and 2008. We assessed the accuracy of our products using randomly sampled locations and digital geospatial reference data including field survey data, high resolution orthorectified aerial photography, high resolution multispectral and panchromatic satellite data displays (from QuickBird and Corona sensors), digital elevation model data, and National Wetlands Inventory wetland cover type data. NOAA s Coastal Change Assessment Program s (C-CAP) and National Land Cover Database (NLCD) procts were used for qualitative comparison in assessing map accuracy. We calculated an average overall classification accuracy of 87% with similar overall accuracies for the older (MSS) and newer (TM and ETM) Landsat LULC products.

Ellis, Jean↗
DOE OSTI2024

Ensemble Simulations on Leadership Computing Systems

Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF’s policies for ensembles, and natively supported workflow tools are also summarized.

Georgiadou, Antigoni [ORNL] (ORCID:000000020977631↗
DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Advancing Aircraft Operations in a Net-Centric Environment with the Incorporation of Increasingly Autonomous Systems and Human Teaming

NextGen has begun the modernization of the nation’s air transportation system, with goals to improve system safety, increase operation efficiency and capacity, provide enhanced predictability, resilience and robustness. With these improvements, NextGen is poised to handle significant increases in air traffic operations, more than twice the number recorded in 2016, by 2025.1 NextGen is evolving toward collaborative decision-making across many agents, including automation, by use of a Net-Centric architecture, which in itself creates a very complex environment in which the navigation and operation of aircraft are to take place. An intricate environment such as this, coupled with the expected upsurge of air traffic operations generates concern respecting the ability of the human-agent to both fly and manage aircraft within. Therefore, it is both necessary and practical to begin the process of increasingly autonomous systems within the cockpit that will act independently to assist the human-agent achieve the overall goal of NextGen. However, the straightforward technological development and implementation of intelligent machines into the cockpit is only part of what is necessary to maintain, at minimum, or improve human-agent functionality, as desired, while operating in NextGen. The full integration of Increasingly Autonomous Systems (IAS) within the cockpit can only be accomplished when the IAS works in concert with the human, formulating trust between the two, thereby establishing a team atmosphere. Imperative to cockpit implementation is ensuring the proper performance of the IAS by the development team and the human-agent with which it will be paired when given a specific piloting, navigation, or observational task. Described in this paper are the steps taken, at NASA Langley Research Center, during the second and third phases of the development of an IAS, the Traffic Data Manager (TDM), its verification and validation by human-agents, and the foundational development of Human Autonomy Teaming (HAT) between the two.

Houston, Vincent E.↗
NASA NTRS2014

The Experimental Regional Ensemble Forecast System (ExREF): Its Use in NWS Forecast Operations and Preliminary Verification

The Experimental Regional Ensemble Forecast (ExREF) system is a tool for the development and testing of new Numerical Weather Prediction (NWP) methodologies. ExREF is run in near‐realtime by the Global Systems Division (GSD) of the NOAA Earth System Research Laboratory (ESRL) and its products are made available through a website, an ftp site, and via the Unidata Local Data Manager (LDM). The ExREF domain covers most of North America and has 9‐km horizontal grid spacing. The ensemble has eight members, all employing WRF‐ARW. The ensemble uses a variety of initial conditions from LAPS and the Global Forecasting System (GFS) and multiple boundary conditions from the GFS ensemble. Additionally, a diversity of physical parameterizations is used to increase ensemble spread and to account for the uncertainty in forecasting extreme precipitation events. ExREF has been a component of the Hydrometeorology Testbed (HMT) NWP suite in the 2012‐2013 and 2013‐2014 winters. A smaller domain covering just the West Coast was created to minimize band‐width consumption for the NWS. This smaller domain has and is being distributed to the National Weather Service (NWS) Weather Forecast Office and California Nevada River Forecast Center in Sacramento, California, where it is ingested into the Advanced Weather Interactive Processing System (AWIPS I and II) to provide guidance on the forecasting of extreme precipitation events. This paper will review the cooperative effort employed by NOAA ESRL, NASA SPoRT (Short‐term Prediction Research and Transition Center), and the NWS to facilitate the ingest and display of ExREF data utilizing the AWIPS I and II D2D and GFE (Graphical Software Editor) software. Within GFE is a very useful verification software package called BoiVer that allows the NWS to utilize the River Forecast Center's 4 km gridded QPE to compare with all operational NWP models 6‐hr QPF along with the ExREF mean 6‐hr QPF so the forecasters can build confidence in the use of the ExREF in preparing their rainfall forecasts. Preliminary results will be presented.

Reynolds, David↗
NASA NTRS2017

Wearable Biosensor Monitor to Support Autonomous Crew Health and Readiness to Perform

For future human exploration missions, NASA needs a health monitoring system composed of hardware that is compact, fully interoperable with an integrated data management system, and requires minimal consumables. Such a system will be achieved through the integration of small, easy to use biomedical sensors that will have the ability to measure, store and transmit physiological parameters during operational and ambulatory activity. Since 2012, the Canadian Space Agency (CSA) has been active in funding the development of wearable biomonitoring sensors. The Astroskin is the first prototype and consists of a shirt-based garment and headband with embedded sensors, and associated software and technology that measure vital signs, sleep quality and activity level of the wearer. NASA and CSA have been collaborating since 2014 to test and validate this system in a lab environment at Ames Research Center and more recently in the Human Exploration Research Analog (HERA) located at Johnson Spaceflight Center. Specific objectives of the HERA study were: 1) to assess the performance of the Astroskin biosensor system for long-term health monitoring (24-hours) capabilities and during exercise as a measure of crew fitness; 2) to obtain crew feedback on comfort and usability of the Astroskin system; 3) to demonstrate performance of Bluetooth communication during real-time transmission and for verification of data in this environment; and 4) to obtain baseline data for further development of algorithms and tools that facilitate decision support for diagnosing and monitoring of a sick or injured crewmember. HERA Campaign 3 included four missions (each 30-days in duration) with four crewmembers assigned to each mission. A total of 9 men and 7 women participated in the Astroskin evaluation that included continuous physiological monitoring (24-hours) on mission days MD-11, MD1 (high workload), MD15 (low workload), MD19, MD29, and MD+7. Mission days 19 and 29 also included 30 minutes of sub-maximal exercise on a cycle ergometer. Following each 24-hour monitoring session crew physiological data were downloaded to laptops and each crewmember completed a 28 question survey on their experiences with the Astroskin hardware and software. This presentation will focus on lessons learned from the HERA missions. Specifically it will address Astroskin system performance in terms of data loss and data quality (no comparison to lab standard devices), wireless communication with the onboard mobile device, crew usability and comfort, and future development of a next generation biomonitoring system.

crew fitness↗
DOE OSTI2021

Minimizing development costs for efficient many-core visualization using MCD3

Scientific visualization software increasingly needs to support many-core architectures. However, development time is a significant challenge due to the breadth and diversity of both visualization algorithms and architectures. With this work, we introduce a development environment for visualization algorithms on many-core devices that extends the traditional data-parallel primitive (DPP) approach with several existing constructs and an important new construct: meta-DPPs. We refer to our approach as MCD 3 — Meta-DPPs, Convenience routines, Data management, DPPs, and Devices. The twin goals of MCD 3 are to reduce developer time and to deliver efficient performance on many-core architectures, and our evaluation considers both of these goals. For development time, we study 57 algorithms implemented in the VTK-m software library and determine that MCD 3 leads to significant savings. For efficient performance, we survey ten studies looking at individual algorithms and determine that the MCD 3 hardware-agnostic approach leads to performance comparable to hardware-specific approaches: sometimes better, sometimes worse, and better in the aggregate. In total, we find that MCD 3 is an effective approach for scientific visualization libraries to support many-core architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Site and endmember spectra of terrestrial vegetation and soils for the Colorado Headwaters Ecological Spectroscopy Study, June-July 2025

This dataset provides site and endmember spectra collected during the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign. The site spectra were collected to help validate airborne hyperspectral data acquired by the National Ecological Observatory Network's aerial observation platform (NEON AOP). Endmember spectra were collected to augment existing spectral libraries with additional samples of bare surfaces and non-photosynthetic vegetation. All measurements were acquired with an Analytical Spectral Devices (ASD) FieldSpec4 Hi-Res NG (Next Generation) spectroradiometer, which records radiance at 1nm (nanometer) intervals from the ultraviolet to the short-wave infrared (350-2500 nm). The dataset includes spectra measured at meadow sites where the CHESS team also collected vegetation samples for trait analyses. The site spectra were collected with the ASD FieldSpec4 palm grip attachment using an 8° field-of-view foreoptic. Site spectra are integrated measurements of the entire surface within the foreoptic’s field of view. For site-level spectra, the sun is the illumination source. A Spectralon panel mounted on a tripod was used for instrument optimization and white reference measurements for all site spectra. Site spectra were acquired within two hours of solar noon and within 48 hours of a NEON AOP overflight. Site spectra are labeled by date, sampling area, and site number according to the naming conventions of the CHESS campaign’s data management plan. The dataset also contains endmember spectra in the following categories: photosynthetic vegetation (PV), non-photosynthetic vegetation (NPV), bare (soil/rock), and flowers. Endmember measurements were acquired using either the contact probe or the leaf clip attachments of the ASD FieldSpec4. In these configurations, the bulb inside the spectrometer provides the light source for the measurements. The spectrometer was optimized and white reference measurements were recorded using the circular white pucks attached to the contact probe and leaf clip. Because they do not rely on solar illumination, contact probe and leaf clip measurements were collected during a broader time frame than the palm grip site spectra. Some endmembers were measured at CHESS meadow sites, while others were collected within the larger sampling area or in nearby locations (e.g. Gothic Townsite) with similar characteristics. Radiance, reflectance, and metadata files are split into three subfolders according to measurement type: proximal/palm grip (prx), contact probe (cp), and leaf clip (lc). Radiance spectra are provided in ASD file format (.asd file extension). All ASD files can be opened using the provided scripts. Metadata is provided in two formats: CSV file format (no geolocation) and GEOJSON file format (includes geolocation for each spectra). The dataset includes a set of pre-processed reflectance spectra as CSV files (yyyymmdd_rfl.csv). The python scripts and jupyter notebook used to calculate reflectance spectra from the ASD radiance data is included here and was previously published at: https://doi.org/10.3334/ORNLDAAC/2446. There is also a folder of JPEG photographs corresponding to selected spectra. We include a protocol document with detailed steps for ASD FieldSpec4 assembly and operations. This data additionally contains a file level metadata (flmd.csv) and data dictionary (dd.csv) file. Geospatial information: Geospatial data for mapping measurement site locations are in the files CHESS_polygons_lai_UTM.geojson, CHESS_polygons_shrub_UTM.geojson, and CHESS_polygons_meadow_UTM.geojson in the companion geospatial package for the 2025 CHESS campaign, ‘CHESS 2025: Location data for field observations and sampling’ (Henderson et al., 2026). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: This research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004) and was funded by EMIT Extended Mission Phase E Science.

2018 NEON and 2025 CHESS Campaigns↗
NASA NTRS2020

ATD-2 Benefits Mechanism

NASA has been developing and demonstrating a suite of decision support capabilities for integrated arrival, departure, and surface (IADS) operations in a metroplex environment. The effort is being made in three phases, under NASA’s Airspace Technology Demonstration 2 (ATD-2) sub-project, through a close partnership with the Federal Aviation Administration (FAA), air carriers, airport, and general aviation community. The Phase 1 Baseline IADS capabilities provide enhanced operational efficiency and predictability of flight operations through data exchange and integration, tactical surface metering, and automated coordination of release time of controlled flights for overhead stream insertion. The Phase 2 Fused IADS capabilities include the fusion of strategic and tactical surface metering, Atlanta Center airspace tactical scheduling, Electronic Flight Data (EFD) integration, Terminal Flight Data Manager (TFDM) Terminal Publication (TTP) prototype, and Mobile App for General Aviation (GA) community. In the Phase 2 field evaluation, strategic surface metering provides advance notice of metering and additional stability to the assigned gate holds. The users of the IADS system in Phases 1 and 2 include the personnel at Charlotte Douglas International Airport (CLT) air traffic control tower, American Airlines ramp tower, CLT terminal radar approach control (TRACON), and Washington and Atlanta Center. This document describes the ATD-2 benefits mechanism used to assess the Phases 1 and 2 IADS capabilities and field evaluation conducted at CLT since September 2017. The ATD-2 benefits mechanism mainly consists of surface metering and overhead stream insertion. This document provides detailed calculation methods of major benefit metrics, such as fuel savings, gas emissions savings, and engine runtime reduction, which can be obtained through surface metering, gate hold of Approval Request (APREQ) flights prior to pushback, and the renegotiation of release time while taxiing. As of March 31, 2020, it is estimated that 5,075,981 pounds of fuel savings and 15,634,022 pounds of CO2 emission reduction have been achieved so far, with a reduction of 3,832 hours in total engine runtime. The amount of CO2 savings is estimated to be equivalent to planting 116,254 urban trees. The pre- and post-metering comparison results using FAA’s Aviation System Performance Metrics (ASPM) data have also shown that the surface metering had no negative impact on the on-time arrival performance of both outbound and inbound flights at CLT.

ATD-2↗
NASA NTRS2020

ATD-2 Benefits Mechanism

NASA has been developing and demonstrating a suite of decision support capabilities for integrated arrival, departure, and surface (IADS) operations in a metroplex environment. The effort is being made in three phases, under NASA’s Airspace Technology Demonstration 2 (ATD-2) sub-project, through a close partnership with the Federal Aviation Administration (FAA), air carriers, airport, and general aviation community. The Phase 1 Baseline IADS capabilities provide enhanced operational efficiency and predictability of flight operations through data exchange and integration, tactical surface metering, and automated coordination of release time of controlled flights for overhead stream insertion. The Phase 2 Fused IADS capabilities include the fusion of strategic and tactical surface metering, Atlanta Center airspace tactical scheduling, Electronic Flight Data (EFD) integration, Terminal Flight Data Manager (TFDM) Terminal Publication (TTP) prototype, and Mobile App for General Aviation (GA) community. In the Phase 2 field evaluation, strategic surface metering provides advance notice of metering and additional stability to the assigned gate holds. The users of the IADS system in Phases 1 and 2 include the personnel at Charlotte Douglas International Airport (CLT) air traffic control tower, American Airlines ramp tower, CLT terminal radar approach control (TRACON), and Washington and Atlanta Center. This document describes the ATD-2 benefits mechanism used to assess the Phases 1 and 2 IADS capabilities and field evaluation conducted at CLT since September 2017. The ATD-2 benefits mechanism mainly consists of surface metering and overhead stream insertion. This document provides detailed calculation methods of major benefit metrics, such as fuel savings, gas emissions savings, and engine runtime reduction, which can be obtained through surface metering, gate hold of Approval Request (APREQ) flights prior to pushback, and the renegotiation of release time while taxiing. As of April 30, 2020, it is estimated that 5,097,173 pounds of fuel savings and 15,699,292 pounds of CO2 emission reduction have been achieved so far, with a reduction of 3,831 hours in total engine runtime. The amount of CO2 savings is estimated to be equivalent to planting 116,739 urban trees. The pre- and post-metering comparison results using FAA’s Aviation System Performance Metrics (ASPM) data have also shown that the surface metering had no negative impact on the on-time arrival performance of both outbound and inbound flights at CLT.

ATD-2↗
DOE OSTI2021

Enabling Interoperable SCADA Communications for PV Inverters through Embedded Controllers

The percentage integration of photovoltaic (PV) inverters in the field has increased significantly in the past 5 years. Regardless of the size of the PV plants and the inverters (residential vs. commercial), it is becoming crucial that these devices have the capability to communicate with peers (other smart devices) and with components that are at a hierarchy above the inverters (e.g., supervisory control and data acquisition (SCADA) systems, distributed controllers, and data managers). This project aims to develop a standard SCADA software code for inverters’ embedded controllers that will enable interoperability with other components in the system. To achieve this, the code will be developed using two different protocols: Distributed Network Protocol 3 and International Electrotechnical Commission 61850. The developed code is aimed to be deployed in simple embedded controllers. It will be tested in the National Renewable Energy Laboratory’s (NREL’s) Energy Systems Integration Facility. The tested code will then be made available through Triangle MicroWorks’s (TMW’s) software platform. The primary objectives of this project include training the NREL team with TMW’s embedded controller libraries, developing an interoperable communication code for embedded controllers, successfully testing and deploying the code, and demonstrating the newly developed code in a conference.

14 SOLAR ENERGY↗
DOE OSTI2025

Improving Thermal Management Strategies for Data Centers: A Physical Testbed Incorporating Small Modular Reactor and Microreactor Technology

This study aims to accelerate the demonstration of various thermal management systems for data centers using nuclear-generated heat to enhance energy and grid reliability. Utilizing mobile containerized and stationary test beds at INL's High Performance Computing (HPC) facility, this project integrates with various nuclear-related energy systems testing facilities. Key components include immersion cooling apparatus, absorption chillers, and adjustable thermal management simulators. Tasks involve acquiring necessary hardware, sensors, and cooling apparatus, engaging with data center industry stakeholders, and providing a testing platform for algorithms, models, tools, and software. The objective is to expedite the deployment of nuclear-powered data centers, thereby improving energy reliability and affordability.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2021

Assessing data change in scientific datasets

Summary Scientific datasets are growing rapidly and becoming critical to next‐generation scientific discoveries. The validity of scientific results relies on the quality of data used and data are often subject to change, for example, due to observation additions, quality assessments, or processing software updates. The effects of data change are not well understood and difficult to predict. Datasets are often repeatedly updated and recomputing derived data products quickly becomes time consuming and resource intensive and may in some cases not even be necessary, thus delaying scientific advance. Despite its importance, there is a lack of systematic approaches for best comparing data versions to quantify the changes, and ad‐hoc or manual processes are commonly used. In this article, we propose a novel hierarchical approach for analyzing data changes, including real‐time (online) and offline analyses. We employ a variety of fast‐to‐compute numerical analyses, graphical data change representations, and more resource‐intensive recomputations of a subset of the data product. We illustrate the application of our approach using three scientific diverse use cases, namely, satellite, cosmological, and x‐ray data. The results show that a variety of data change metrics should be employed to enable a comprehensive representation and qualitative evaluation of data changes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Biofoundries: Principles, Tools, and Applications

This chapter aims to provide a broad overview of biofoundries and introduces the principles, concepts, and case studies. We first outline the underlying principles of the Design-Build-Test-Learn (DBTL) framework and the role of automation, digital integration, and standardization. The chapter then explores core biofoundry technologies including robotic liquid handlers, high-throughput analytical instruments, and digital infrastructure for data management and workflow scheduling. Case studies spanning DNA assembly, protein engineering, metabolic engineering, and mammalian cell culture demonstrate the practical applications of the biofoundries. Economic and societal impacts are assessed alongside current limitations. We discuss the emerging trends including artificial intelligence integration and cloud-based distributed facilities to highlight its potential for biotechnology and the bioeconomy.

Singh, Nilmani↗
DOE OSTI2022

A comprehensive and fair comparison of two neural operators (with practical extensions) based on $\mathrm{FAIR}$ data

Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and engineering. Herein, we investigate the performance of two neural operators, which have shown promising results so far, and we develop new practical extensions that will make them more accurate and robust and importantly more suitable for industrial-complexity applications. The first neural operator, DeepONet, was published in 2019 (Lu et al., 2019), and its original architecture was based on the universal approximation theorem of Chen & Chen (1995). The second one, named Fourier Neural Operator or FNO, was published in 2020, and it is based on parameterizing the integral kernel in the Fourier space. DeepONet is represented by a summation of products of neural networks (NNs), corresponding to the branch NN for the input function and the trunk NN for the output function; both NNs are general architectures, e.g., the branch NN can be replaced with a CNN or a ResNet. According to Kovachki et al. (2021), FNO in its continuous form can be viewed conceptually as a DeepONet with a specific architecture of the branch NN and a trunk NN represented by a trigonometric basis. In order to compare FNO with DeepONet computationally for realistic setups, we develop several extensions of FNO that can deal with complex geometric domains as well as mappings where the input and output function spaces are of different dimensions. We also develop an extended DeepONet with special features that provide inductive bias and accelerate training, and we present a faster implementation of DeepONet with cost comparable to the computational cost of FNO, which is based on the Fast Fourier Transform. Here we consider 16 different benchmarks to demonstrate the relative performance of the two neural operators, including instability wave analysis in hypersonic boundary layers, prediction of the vorticity field of a flapping airfoil, porous media simulations in complex-geometry domains, etc. We follow the guiding principles of FAIR (Findability, Accessibility, Interoperability, and Reusability) for scientific data management and stewardship. The performance of DeepONet and FNO is comparable for relatively simple settings, but for complex geometries the performance of FNO deteriorates greatly. We also compare theoretically the two neural operators and obtain similar error estimates for DeepONet and FNO under the same regularity assumptions.

42 ENGINEERING↗
DOE OSTI2025

From bench to biofactory: high-throughput technologies and automated workflows to accelerate biomanufacturing

Microbial production of target molecules has advanced significantly in recent years driven by innovations in enzyme engineering, DNA synthesis, and genomic editing. However, to access the massive potential of microbial production, a vast parametric space remains to be investigated to optimize these biobased processes for a robust bioeconomy. Here, we review the current state of the art, some key challenges and possible solutions. We see a critical role of automation, high-throughput technologies, self-driving and cloud labs, and data management to enable Artificial Intelligence/Machine Learning and mechanistic models to overcome the design space challenges and accelerate the development of novel bio-based solutions. Accurate models will expedite the development and scale-up of engineered microbes for a range of final products from many starting materials.

Petzold, Christopher J↗
DOE OSTI2020

Combinatorial Synthesis and High-Throughput Characterization of Microstructure and Phase Transformation in Ni–Ti–Cu–V Quaternary Thin-Film Library

Ni–Ti–based shape memory alloys (SMAs) have found widespread use in the last 70 years, but improving their functional stability remains a key quest for more robust and advanced applications. Named for their ability to retain their processed shape as a result of a reversible martensitic transformation, SMAs are highly sensitive to compositional variations. Alloying with ternary and quaternary elements to fine-tune the lattice parameters and the thermal hysteresis of an SMA, therefore, becomes a challenge in materials exploration. Combinatorial materials science allows streamlining of the synthesis process and data management from multiple characterization techniques. In this study, a composition spread of Ni–Ti–Cu–V thin-film library was synthesized by magnetron co-sputtering on a thermally oxidized Si wafer. Composition-dependent phase transformation temperature and microstructure were investigated and determined using high-throughput wavelength dispersive spectroscopy, synchrotron X-ray diffraction, and temperature-dependent resistance measurements. Of the 177 compositions in the materials library, 32 were observed to have shape memory effect, of which five had zero or near-zero thermal hysteresis. These compositions provide flexibility in the operating temperature regimes that they can be used in. A phase map for the quaternary system and correlations of functional properties are discussed with respect to the local microstructure and composition of the thin-film library.

42 ENGINEERING↗
DOE OSTI2022

Moving small files in a networked environment

Globally distributed computing infrastructures, such as clouds and supercomputers, are currently used to manage data that is generated with an unprecedented speed from a variety of resources. Coping with this trend, the volume of data exchanged across distant sites increases substantially. To accelerate data transfer, high-speed networks are provided to connect remote sites. Most existing data movement solutions are optimized for moving large files. However, it is still challenging to transfer a large number of small files across networks. This disadvantage not only lowers data transfer performance, but also decreases overall system utilization. Here, we identify that moving small files is mainly constrained by degraded file system throughput, not just network performance as might be suspected. We have built a data transfer pipeline model to analyze the impact of small network I/O and storage I/O on data movement. Extending one of the widely used open source data movement solutions, GridFTP, we demonstrate several appropriate engineering approaches that mitigate the bottleneck and increase data transfer efficiency. We show optimizations that improve data transfer performance more than 5 times. In comparison to existing solutions, our approaches can save a significant amount of system resources for moving lots of small files.

97 MATHEMATICS AND COMPUTING↗