Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Automatic Data Processing”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Lidar Mapping and Surveillance of Nuclear Infrastructure

Wear is unavoidable, whether it occurs in a nuclear facility or abridge on the highway its detection is crucial to preventing the failure of a system. While tools capable of detecting localized damage exist, industry lacks methods to evaluate the health of larger infrastructure. Routine inspection of nuclear facilities must be undertaken to ensure the safety of personnel and proper containment of nuclear materials. Most systems in a nuclear facility are designated as radioactive and confined spaces. To constantly monitor such systems in person would be hazardous but with a remote inspection tool it can be done in a safer and easier way. Lidar: Operates by emitting a laser pulse and looking for the reflected light. Allows user to gain 3D information of the environment. Project Objective: To develop an inspection tool for evaluating the health of large scale infrastructure using Lidar and machine learning. Autonomous Platform + Lidar + Data Fusion + Big Data. Use SLAM to build a 2D map of the environment. Point cloud created by transforming the points between reference frames. Point cloud to Surface: Inherent representation of surface geometry; Difficult to process with conventional techniques. Point cloud to Image: Easily processed by conventional machine learning algorithms. The quantity of data generated will necessitate a big data framework to manage the data for processing. Additional Sensors: Detecting the temperature (a) chemical makeup (b) and radiation emission (c) of a surface could assist in detecting problems. Human inspection can detect irregularities in both physical objects and their point-cloud representations. This is a good indication that mapping nuclear sites using Lidar will provide qualitative insight into the health of the facility. If deep learning can be used to automatically identify problem areas then the completed tool could become an invaluable asset.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Tank Waste LDR Organics Data Summary for Sample-and-Send (Rev.1A)

The presence of organic chemicals regulated under the Resource Conservation and Recovery Act (RCRA) Land Disposal Restrictions (LDR) adds complexity to treating and disposing of the low activity fraction of Hanford tank waste if a low temperature treatment method such as grouting is used (SRNL-STI-2020-00228). The complexity arises from the fact that the baseline vitrification method is considered by the Washington State Department of Ecology (Ecology) as providing adequate thermal treatment for organics; a status not automatically extended to a lowtemperature process, such as solidifying the waste in a cementitious waste form. In addition, the Environmental Protection Agency (EPA) LDR program is intended to ensure that wastes are properly treated prior to disposal. Proper treatment makes hazardous waste less harmful to groundwater by reducing the mobility and/or toxicity of the hazardous constituents in the waste. EPA guidance indicates that stabilization/solidification of waste for organics could be considered impermissible dilution under the LDR dilution prohibition. In addition, waste storage activities at Hanford have required transferring and blending waste within the tank system and these activities have potentially altered the concentrations of the hazardous constituents. The LDR dilution prohibition found in 40 Code of Federal Regulations (CFR) 268.3 states that “… no generator, transporter, handler, or owner or operator of a treatment, storage, or disposal facility shall in any way dilute a restricted waste or the residual from treatment of a restricted waste as a substitute for adequate treatment …”. Hence, if LAW is to be treated using low temperature stabilization (such as cementation), then it is important to demonstrate both how past storage activities have contributed to the removal (by vacuum evaporation), or destruction (by in situ decomposition) of the LDR organics and how future retrieval and waste feed preparation will contribute to their removal (by filtration and ion exchange). Demonstrating these processes helps validate that cementation without additional organic treatment does not necessarily represent impermissible dilution. To aid in implementing cementitious solidification of Low Activity Waste (LAW), WRPS has been developing a regulatory and processing LDR treatment variance strategy termed “Sampleand-Send” that relies, in part, on demonstrating that in situ decomposition reactions along with historic evaporation of tank waste has destroyed or removed most of the LDR organics possibly associated with Hanford Tank Waste (SRNL-STI-2020-00582, SRNL-STI-2021-00453, SRNL-STI-2022-00391). Under the Sample-and-Send concept, Hanford tank waste would be retrieved, processed through a Tank-Side Cesium Removal-like system, and staged as a candidate feed that would then be sampled to confirm the waste acceptance criteria is met for solidification in an LAW cementitious treatment facility. If it can be shown that LDR organics are at concentrations below the waste acceptance criteria (WAC) for cementitious stabilization and have been sufficiently removed (by historic evaporation or by filtration and ion exchange during Cs removal), destroyed (by historic in situ decomposition), or are not soluble in LAW above the WAC then additional organic treatment is not needed prior to creating a cementitious final waste form and the concept of Sample-and-Send would be proposed to establish a non-rulemaking site-specific treatment variance using the specified method of treatment “STABL” to remove sampling requirements of the waste form after treatment. Waste not meeting the WAC could either be routed to the Hanford Waste Treatment and Immobilization Plant for LAW vitrification, or further processed by evaporation or chemical oxidation before solidifying in a cementitious waste form. A key component in implementing the Sample-and-Send strategy is identifying which of the 207 LDR organic compounds associated with the RCRA Part A permit application waste codes for the Double Shell Tanks (DSTs) and Single Shell Tanks (SSTs) and any applicable Underlying Hazardous Constituents (UHCs) from 40 CFR 268.48 should be considered as potentially present and thus subject to regulation. In addition, it is also necessary to understand the solubility volatility, and reactivity of these compounds in LAW to identify which of the potentially present LDR organic compounds are not soluble above regulatory levels or are likely to have been removed by historic evaporation or destroyed by in situ decomposition reactions. If there are potentially present LDR organic compounds that have not been removed or destroyed and are soluble above regulatorily significant concentrations then a treatability variance may be needed for these species to eliminate any concerns pertaining to impermissible dilution. The spreadsheet accompanying this calculation report contains the data and logic computations needed to screen the list of 207 LDR organics associated with Hanford tank waste to identify those potentially present and to indicate which compounds may need to be included in a treatability variance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Accelerating Relative-error Bounded Lossy Compression for HPC datasets with Precomputation-Based Mechanisms

Scientific simulations in high-performance computing (HPC) environments are producing vast volume of data, which may cause a severe I/O bottleneck at runtime and a huge burden on storage space for post-analysis. Unlike the traditional data reduction schemes (such as deduplication or lossless compression), not only can error-controlled lossy compression significantly reduce the data size but it can also hold the promise to satisfy user demand on error control. Point-wise relative error bounds (i.e., compression errors depends on the data values) are widely used by many scientific applications in the lossy compression, since error control can adapt to the precision in the dataset automatically. Point-wise relative error bounded compression is complicated and time consuming. In this work, we develop efficient precomputation-based mechanisms in the SZ lossy compression framework. Our mechanisms can avoid costly logarithmic transformation and identify quantization factor values via a fast table lookup, greatly accelerating the relative-error bounded compression with excellent compression ratios. In addition, our mechanisms also help reduce traversing operations for Huffman decoding, and thus significantly accelerate the decompression process in SZ. Experiments with four well-known real-world scientific simulation datasets show that our solution can improve the compression rate by about 30% and decompression rate by about 70% in most of cases, making our designed lossy compression strategy the best choice in class in most cases.

compression rate↗
DOE OSTI2025

Parallel sorting algorithm classification: is manual instrumentation necessary?

Understanding parallel algorithms is crucial for accelerating scientific simulations on complex, distributed memory, high-performance computers. Modern algorithm classification approaches learn semantics directly from source code to differentiate between algorithms, however, accessing source code is not always possible. We can learn about parallel algorithms from observing their performance, as programs running the same algorithms and using the same hardware should exhibit similar performance characteristics. We present an approach to learn algorithm classes from parallel performance data directly in order to classify algorithms without access to the source code. We extend previous work to enable classifying parallel sorting algorithms using automatic instrumentation instead of requiring manual region annotations in the source code. In this work, we design and demonstrate a study for classification of parallel sorting algorithms using parallel performance data collected from automatic instrumentation, and evaluate the performance of our new methodology on classification. We leverage Caliper to collect the performance data, Thicket for our exploratory data analysis (EDA), and PyTorch and Scikit-learn to evaluate the effectiveness of random forests, support vector machines (SVMs), decision trees, neural networks, and logistic regressions on parallel performance data. Additionally, we study noise in parallel performance data, whether the removal of noise and pre-processing of the data is necessary to accurately classify parallel sorting algorithms, and determine the effectiveness of features created from performance data. In conclusion, we demonstrate classification accuracy for these five different models of up to 97.7% across four different parallel algorithm classes.

Algorithm Classification↗
NASA NTRS1990

Master/Programmable-Slave Computer

Unique modular computer features compactness, low power, mass storage of data, multiprocessing, and choice of various input/output modes. Master processor communicates with user via usual keyboard and video display terminal. Coordinates operations of as many as 24 slave processors, each dedicated to different experiment. Each slave circuit card includes slave microprocessor and assortment of input/output circuits for communication with external equipment, with master processor, and with other slave processors. Adaptable to industrial process control with selectable degrees of automatic control, automatic and/or manual monitoring, and manual intervention.

Smaistrla, David↗
NASA NTRS2010

Analysis of the GPS Observations of the Site Survey at Sheshan 25-m Radio Telescope in August 2008

The processing of the GPS observations of the site survey at Sheshan 25-m radio telescope in August 2008 is reported. Because each session in this survey is only about six hours, not allowing the subdaily high frequency variations in the station coordinates to be reasonably smoothed, and because there are serious cycle slips in the observations and a large volume of data would be rejected during the software automatic adjustment of slips, the ordinary solution settings of GAMIT needed to be adjusted by loosening the constraints in the a priori coordinates to 10 m, adopting the "quick" mode in the solution iteration, and combining Cview manual operation with GAMIT automatic fixing of cycle slips. The resulting coordinates of the local control polygon in ITRF2005 are then compared with conventional geodetic results. Due to large rotations and translations in the two sets of coordinates (geocentric versus quasi-topocentric), the seven transformation parameters cannot be solved for directly. With various trial solutions it is shown that with a partial pre-removal of the large parameters, high precision transformation parameters can be obtained with post-fit residuals at the millimeter level. This analysis is necessary to prepare the follow-on site and transformation survey of the VLBI and SLR telescopes at Sheshan

Liu, L.↗
NASA NTRS2024

SUPIN: A Tool for the Aerodynamic Design and Analysis of Supersonic Inlets

The Supersonic Inlet Design and Analysis Tool (SUPIN) is a computational program that performs geometric modeling and aerodynamic design and analysis of a set of supersonic inlets whose types include the axisymmetric pitot, three-dimensional pitot, axisymmetric, two-dimensional, two-dimensional bifurcated-duct, and streamline-traced inlets. The inlets are modeled by dividing the inlet flowpath into components that start at the freestream and ends at the engine face. The primary components of the inlet include the external supersonic diffuser, throat section, and subsonic diffuser. Each component is characterized by a set of inputs that include geometric and aerodynamic factors. Examples of the geometric factors are angles, lengths, area ratios, and coordinates that describe the geometry of the components. Examples of the aerodynamic factors are Mach numbers, flow ratios, and pressure ratios that set constraints or desired aerodynamic properties of the component. These input factors are specified within a text-based input data file that is read into SUPIN. SUPIN is a Fortran 95 program that performs the inlet design and analysis as a batch or non-interactive process. SUPIN writes output data files describing the inlet geometry and aerodynamic performance. SUPIN uses analytic, empirical, and numerical methods to perform the inlet design and analysis. The inlet geometry is constructed using planar and three-dimensional geometry constructs and is represented by coordinates, angles, areas, profiles, and surfaces. Surfaces are output in the form of a Plot3D surface grid file. SUPIN does have some capability to automatically generate planar and three-dimensional, multi-block, structured grids for computational fluid dynamics (CFD) analysis. The aerodynamic analysis performed by SUPIN computes quasi-one-dimensional properties, such as Mach numbers, pressures, and temperatures, through the inlet flowpath. Planar aerodynamic properties, such as those for shock and Mach waves, are computed for the supersonic compression of the external supersonic diffuser and throat section. The inlet performance is characterized by the inlet flow rates, total pressure recovery, and inlet drag. The primary intent of this document is to describe the usage of SUPIN. The methods used within SUPIN are documented and may serve as a useful reference for understanding the aerodynamic design and analysis of supersonic inlets.

supersonic inlets↗
DOE OSTI2021

AGR 5/6/7 Data Qualification Report for ATR Cycles 162B through 168A

This report provides the qualification status of experimental data for the Advanced Gas Reactor (AGR) 5/6/7 fuel irradiation. AGR-5/6/7 was conducted in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) in support of development and qualification of tri-structural isotropic (TRISO) low-enriched fuel for use in high temperature gas-cooled reactors. The objectives of the AGR-5/6/7 experiments are to: (i) irradiate reference-design fuel particles to support fuel qualification, (ii) establish operating margins for the fuel beyond normal operating conditions, and (iii) provide irradiated-fuel performance data and irradiated-fuel samples for post-irradiation examination (PIE) and safety testing. The test train contains five separate capsules that were independently controlled and monitored. Each capsule contains multiple 12.51-mm-long compacts filled with low enriched uranium carbide/oxide (UCO) TRISO fuel particles. The primary objective of the AGR-5/6 test (Capsules 1, 2, 4, and 5) is to verify successful performance of the reference-design fuel under normal operating conditions. The AGR-7 test (Capsule 3) was designed to explore fuel performance at higher temperatures to demonstrate the capability of the fuel to withstand conditions beyond normal operating conditions in support of plant design and licensing. AGR 5/6/7 will also provide irradiated-fuel performance data on fission-gas release from failed particles during irradiation. The AGR-5/6/7 capsules were irradiated in the ATR northeast flux trap location. The experiment began on February 16, 2018 and ended on July 22, 2020, spanning nine ATR cycles over two and a half years. Thus, the AGR-5/6/7 fuel compacts were irradiated for a total of 360.9 effective full power days. The AGR 5/6/7 experiment was able to remain in the reactor core during all three Powered Axial Locator Mechanism (PALM) cycles (163A, 165A, and 167A) without overheating its fuel compacts. This report includes irradiation monitoring data from nine ATR Cycles: 162B, 163A, 164A, 164B, 165A, 166A, 166B, 167A, and 168A, as stored in the Nuclear Data Management and Analysis System (NDMAS). During irradiation, data records consisted of instantaneous measurements recorded every minute and provided by text files automatically every 2 hours. The AGR 5/6/7 data streams addressed in this report include thermocouple (TC) temperatures, sweep gas data (flow rates [capsule inlet, outlet, and downstream at detector], pressure, and moisture content), and Fission Product Monitoring System (FPMS) data (release rates and release to birth rate ratios [R/Bs]) for each of the five capsules. A total of 94,989,908 TC temperature and sweep gas data records were received and processed by NDMAS for AGR 5/6/7 irradiation. Of these records, 41,593,387 (or 43.7% of the total) met data collection and accuracy requirements and are labeled as Qualified. A total of 57,746,693 TC temperature readings were captured from 54 installed TCs. Among them, 10,034,676 TC temperature records (only 17.4%) were Qualified and 47,701,371 TC temperatures (or 82.6%) are Failed due to 48 TC failures (63.5%) and due to missing values (19.1%). To assess performance of the operational TCs, analysis of daily correlations between TCs found no evidence of virtual junction failure for any TCs. Analyses on control charts of TC temperature differences revealed trending in TC readings for TC2, 4, 5, and 13 in Capsule 3, but there is no conclusive indication of TC drift failure that caused those trends. Therefore, TC control charts are not used to disqualify TC data, but only for users’ consideration. For sweep gas flow rates, a total of 31,519,747 gas flow records (84.4%) are Qualified for use for AGR-5/6/7 experiment; 5,723,468 gas flow records (15.4%) are Failed due mostly to missing values; and 74,641 high sweep gas flow rates (0.2 %) are Trend. A large number of Failed missing TC temperature and gas flow values were caused by an error in the data output script that outputted a ‘NULL’ value when values were unchanged. This problem was fixed during the outage of Cycle 166B, which led to a substantially decreased number of missing values during the last three cycles. Nonetheless, a large amount of non-missing data remained because of the high data acquisition frequency (1-minute) and still provided sufficient data to effectively monitor the experiment as designed. For FPMS data, NDMAS received and processed fission product release and R/B data for nine ATR cycles, when ATR core reached full power during AGR 5/6/7 irradiation. These data consist of 110,388 release rate records and 110,388 R/B records for the twelve radionuclides (Kr 85m, Kr 87, Kr 88, Kr 89, Kr 90, Xe 131m, Xe 133, Xe 135, Xe 135m, Xe 137, Xe 138, and Xe 139) for each of the five capsules. Equivalent numbers of uncertainty records associated the release rates and R/B values were provided. To date, qualification status of the FPMS data stored in the NDMAS dat

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Verification and Analysis of Spent Fuel Safety Information Database in Korea - 18252

The Public Engagement Commission on SNF management (PECOS) published the recommendation report on the spent fuel management of Korea in June, 2015. Based on this report, the national basic policy for high level radioactive waste management of Korea was established and promulgated, taking into consideration the national/international trends on policy and technology development. According to the national plan, the siting for deep geological disposal facility of high level radioactive waste will be proceeded by 2028. Once the site is selected at somewhere, centralized spent fuel storage facility will be constructed by 2035 at the same site while research program is ongoing to determine the compatibility of the site for disposal facility. According to the enforcement decree of the nuclear safety act, the definition of 'interim storage' is that a safe storage of spent fuel which is received from NPP operator for a specified period, until it is processed or permanently disposed of. It means that spent fuels should be taken over with integrated information of spent fuel from NPP operator to the KORAD (Korea Radioactive waste agency). The aim of this study is to confirm and analyze present and future spent fuel data in order to provide the basic information to the safety research on the transport and storage of spent fuel in Korea. AMORES (Automatic Multi-batch ORIGEN Runner for Evaluation of Spent fuel) was used for the aim of this study. All 16,160 bundles of PWR spent fuel database as of the end of 2015 and the expected spent fuel which will be generated from 2016 to 2053 are evaluated and verified based on national basic plan. Through scenario analysis, it was estimated that approximately 15,000 MTU of spent fuel will be transported to intermediate storage facilities by 2052. Therefore, 44%, 6%, and 33% of spent fuel will be left in Kori, Hanbit and Hanul sites, respectively. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john↗
NASA NTRS1994

Path planning for planetary rover using extended elevation map

This paper describes a path planning method for planetary rovers to search for paths on planetary surfaces. The planetary rover is required to travel safely over a long distance for many days over unfamiliar terrain. Hence it is very important how planetary rovers process sensory information in order to understand the planetary environment and to make decisions based on that information. As a new data structure for informational mapping, an extended elevation map (EEM) has been introduced, which includes the effect of the size of the rover. The proposed path planning can be conducted in such a way as if the rover were a point while the size of the rover is automatically taken into account. The validity of the proposed methods is verified by computer simulations.

Nakatani, Ichiro↗
NASA NTRS1994

A preview of a modular surface light scattering instrument with autotracking optics

NASA's Advanced Technology Development (ATD) program is sponsoring the development of a new generation of surface light scattering hardware. This instrument is designed to non-invasively measure the surface response function of liquids over a wide range of operating conditions while automatically compensating for a sloshing surface. The surface response function can be used to compute surface tension, properties of monolayers present, viscosity, surface tension gradient and surface temperature. The instrument uses optical and electronic building blocks developed for the laser light scattering program at NASA Lewis along with several unique surface light scattering components. The emphasis of this paper is the compensation for bulk surface motion (slosh). Some data processing background information is also included.

Meyer, William V.↗
NASA NTRS1993

Use of networked workstations for parallel nonlinear structural dynamic simulations of rotating bladed-disk assemblies

The principal objective of this research is to investigate, develop and demonstrate coarse-grained, parallel-processing strategies for nonlinear dynamic simulations for rotating bladed-disk assemblies. The parallel -processing strategies addressed include numerical algorithms for parallel nonlinear solutions and techniques to effect load balancing among processors. The parallel environment employed is a distributed-memory, coarse-grained one consisting of networked workstations. A parallel explicit time integration method has been implemented for transient nonlinear solutions of rotationg bladed-disk assemblies. Automatic domain partitioning techniques have been investigated for load balancing among processors. Advanced computing environments, data structures and interactive computer graphics all contribute to an integrated parallel finite element analysis system to facilitate more efficient and powerful dynamic simulations.

Hsieh, Shang-Hsien↗
NASA NTRS2003

Design Through Manufacturing: The Solid Model - Finite Element Analysis Interface

State-of-the-art computer aided design (CAD) presently affords engineers the opportunity to create solid models of machine parts which reflect every detail of the finished product. Ideally, these models should fulfill two very important functions: (1) they must provide numerical control information for automated manufacturing of precision parts, and (2) they must enable analysts to easily evaluate the stress levels (using finite element analysis - FEA) for all structurally significant parts used in space missions. Today's state-of-the-art CAD programs perform function (1) very well, providing an excellent model for precision manufacturing. But they do not provide a straightforward and simple means of automating the translation from CAD to FEA models, especially for aircraft-type structures. The research performed during the fellowship period investigated the transition process from the solid CAD model to the FEA stress analysis model with the final goal of creating an automatic interface between the two. During the period of the fellowship a detailed multi-year program for the development of such an interface was created. The ultimate goal of this program will be the development of a fully parameterized automatic ProE/FEA translator for parts and assemblies, with the incorporation of data base management into the solution, and ultimately including computational fluid dynamics and thermal modeling in the interface.

Rubin, Carol↗
NASA NTRS2013

Automatic Data Filter Customization Using a Genetic Algorithm

This work predicts whether a retrieval algorithm will usefully determine CO2 concentration from an input spectrum of GOSAT (Greenhouse Gases Observing Satellite). This was done to eliminate needless runtime on atmospheric soundings that would never yield useful results. A space of 50 dimensions was examined for predictive power on the final CO2 results. Retrieval algorithms are frequently expensive to run, and wasted effort defeats requirements and expends needless resources. This algorithm could be used to help predict and filter unneeded runs in any computationally expensive regime. Traditional methods such as the Fischer discriminant analysis and decision trees can attempt to predict whether a sounding will be properly processed. However, this work sought to detect a subsection of the dimensional space that can be simply filtered out to eliminate unwanted runs. LDAs (linear discriminant analyses) and other systems examine the entire data and judge a "best fit," giving equal weight to complex and problematic regions as well as simple, clear-cut regions. In this implementation, a genetic space of "left" and "right" thresholds outside of which all data are rejected was defined. These left/right pairs are created for each of the 50 input dimensions. A genetic algorithm then runs through countless potential filter settings using a JPL computer cluster, optimizing the tossed-out data s yield (proper vs. improper run removal) and number of points tossed. This solution is robust to an arbitrary decision boundary within the data and avoids the global optimization problem of whole-dataset fitting using LDA or decision trees. It filters out runs that would not have produced useful CO2 values to save needless computation. This would be an algorithmic preprocessing improvement to any computationally expensive system.

Mandrake, Lukas↗
DOE OSTI2016

A Dirichlet process mixture model for automatic {sup 18}F-FDG PET image segmentation: Validation study on phantoms and on lung and esophageal lesions

Purpose: The aim of this study was to implement a Dirichlet process mixture (DPM) model for automatic tumor edge identification on {sup 18}F-fluorodeoxyglucose positron emission tomography ({sup 18}F-FDG PET) images by optimizing the parameters on which the algorithm depends, to validate it experimentally, and to test its robustness. Methods: The DPM model belongs to the class of the Bayesian nonparametric models and uses the Dirichlet process prior for flexible nonparametric mixture modeling, without any preliminary choice of the number of mixture components. The DPM algorithm implemented in the statistical software package R was used in this work. The contouring accuracy was evaluated on several image data sets: on an IEC phantom (spherical inserts with diameter in the range 10–37 mm) acquired by a Philips Gemini Big Bore PET-CT scanner, using 9 different target-to-background ratios (TBRs) from 2.5 to 70; on a digital phantom simulating spherical/uniform lesions and tumors, irregular in shape and activity; and on 20 clinical cases (10 lung and 10 esophageal cancer patients). The influence of the DPM parameters on contour generation was studied in two steps. In the first one, only the IEC spheres having diameters of 22 and 37 mm and a sphere of the digital phantom (41.6 mm diameter) were studied by varying the main parameters until the diameter of the spheres was obtained within 0.2% of the true value. In the second step, the results obtained for this training set were applied to the entire data set to determine DPM based volumes of all available lesions. These volumes were compared to those obtained by applying already known algorithms (Gaussian mixture model and gradient-based) and to true values, when available. Results: Only one parameter was found able to significantly influence segmentation accuracy (ANOVA test). This parameter was linearly connected to the uptake variance of the tested region of interest (ROI). In the first step of the study, a calibration curve was determined to automatically generate the optimal parameter from the variance of the ROI. This “calibration curve” was then applied to contour the whole data set. The accuracy (mean discrepancy between DPM model-based contours and reference contours) of volume estimation was below (1 ± 7)% on the whole data set (1 SD). The overlap between true and automatically segmented contours, measured by the Dice similarity coefficient, was 0.93 with a SD of 0.03. Conclusions: The proposed DPM model was able to accurately reproduce known volumes of FDG concentration, with high overlap between segmented and true volumes. For all the analyzed inserts of the IEC phantom, the algorithm proved to be robust to variations in radius and in TBR. The main advantage of this algorithm was that no setting of DPM parameters was required in advance, since the proper setting of the only parameter that could significantly influence the segmentation results was automatically related to the uptake variance of the chosen ROI. Furthermore, the algorithm did not need any preliminary choice of the optimum number of classes to describe the ROIs within PET images and no assumption about the shape of the lesion and the uptake heterogeneity of the tracer was required.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

The Rise of Neural Networks for Materials and Chemical Dynamics

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes and materials. ML-based force fields, trained on large data sets of high-quality electron structure calculations, are particularly attractive due their unique combination of computational efficiency and physical accuracy. This Perspective summarizes some recent advances in the development of neural network-based interatomic potentials. Designing high-quality training data sets is crucial to overall model accuracy. One strategy is active learning, in which new data are automatically collected for atomic configurations that produce large ML uncertainties. Another strategy is to use the highest levels of quantum theory possible. Transfer learning allows training to a data set of mixed fidelity. A model initially trained to a large data set of density functional theory calculations can be significantly improved by retraining to a relatively small data set of expensive coupled cluster theory calculations. These advances are exemplified by applications to molecules and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A data-driven perspective on the colours of metal–organic frameworks

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour—and chemical data in general. All data is captured in an objective, and standardised, form in an electronic lab notebook and subsequently automatically exported to a repository in open formats, from where it can be interactively explored by other researchers. We envision this to be key for a data-driven approach to chemical research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗