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At least 1,603 records · Page 89

Missing microbial eukaryotes and misleading meta-omic conclusions

Meta-omics is commonly used for large-scale analyses of microbial eukaryotes, including species or taxonomic group distribution mapping, gene catalog construction, and inference on the functional roles and activities of microbial eukaryotes in situ. Here, we explore the potential pitfalls of common approaches to taxonomic annotation of protistan meta-omic datasets. We re-analyze three environmental datasets at three levels of taxonomic hierarchy in order to illustrate the crucial importance of database completeness and curation in enabling accurate environmental interpretation. We show that taxonomic membership of sequence clusters estimates community composition more accurately than returning exact sequence labels, and overlap between clusters can address database shortcomings. Clustering approaches can be applied to diverse environments while continuing to exploit the wealth of annotation data collated in databases, and selecting and evaluating these databases is a critical part of correctly annotating protistan taxonomy in environmental datasets. We argue that ongoing curation of genetic resources is crucial in accurately annotating protists in in situ meta-omic datasets. Moreover, we propose that precise taxonomic annotation of meta-omic data is a clustering problem rather than a feasible alignment problem.

59 BASIC BIOLOGICAL SCIENCES↗

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗

OPTIMADE, an API for exchanging materials data

Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A geopositioned and evidence-graded pan-species compendium of Mayaro virus occurrence

Mayaro Virus (MAYV) is an emerging health threat in the Americas that can cause febrile illness as well as debilitating arthralgia or arthritis. To better understand the geographic distribution of MAYV risk, we developed a georeferenced database of MAYV occurrence based on peer-reviewed literature and unpublished reports. Here we present this compendium, which includes both point and polygon locations linked to occurrence data documented from its discovery in 1954 until 2022. We describe all methods used to develop the database including data collection, georeferencing, management and quality-control. We also describe a customized grading system used to assess the quality of each study included in our review. The result is a comprehensive, evidence-graded database of confirmed MAYV occurrence in humans, non-human animals, and arthropods to-date, containing 262 geo-positioned occurrences in total. This database - which can be updated over time - may be useful for local spill-over risk assessment, epidemiological modelling to understand key transmission dynamics and drivers of MAYV spread, as well as identification of major surveillance gaps.

60 APPLIED LIFE SCIENCES↗

Implementation and analysis of quantum computing application to Higgs boson reconstruction at the large Hadron Collider

With the advent of the High-Luminosity Large Hadron Collider (HL-LHC) era, high energy physics (HEP) event selection will require new approaches to rapidly and accurately analyze vast databases. The current study addresses the enormity of HEP databases in an unprecedented manner—a quantum search using Grover’s Algorithm (GA) on an unsorted database, ATLAS Open Data, from the ATLAS detector. A novel method to identify rare events at 13 TeV in CERN’s LHC using quantum computing (QC) is presented. As indicated by the Higgs boson decay channel H→ZZ*→4l , the detection of four leptons in one event may be used to reconstruct the Higgs boson and, more importantly, evince Higgs boson decay to some new phenomena, such as H→ZZ d →4l . Searching the dataset for collisions resulting in detection of four leptons using a Jupyter Notebook, a classical simulation of GA, and several quantum computers with multiple qubits, the current application was found to make the proper selection in the unsorted dataset. Quantum search efficacy was analyzed for the incoming HL-LHC by implementing the QC method on multiple classical simulators and IBM’s quantum computers with the IBM Qiskit Open Source Software. The current QC application provides a novel, high-efficiency alternative to classical database searches, demonstrating its potential utility as a rapid and increasingly accurate search method in HEP.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Overview of the OECD-NEA Working Party on International Nuclear Data Evaluation Cooperation (WPEC)

The OECD Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Cooperation (WPEC) was established in 1989 to facilitate collaboration in nuclear data activities. Over its thirty year history, different Subgroups have been created to address topics in nearly every aspect of nuclear data, including: experimental measurements, evaluation, validation, model development, quality assurance of databases and the development of software tools. WPEC has recently completed activities on fission yield evaluation, the general nuclear database structure (GNDS) to replace the ENDF-6 format, methods to provide feedback to evaluation, studies of specific capture cross sections, new methods in thermal scattering kernel evaluation and the Collaborative International Evaluated Library Organisation (CIELO) Pilot Project. Ongoing activities in GNDS application programming interface (API) development, methods for covariance evaluation and quality assurance in nuclear data validation using the International Criticality Safety Benchmark Evaluation Project (ICSBEP) database are complemented by the work of two Expert Groups that oversee the High-Priority Request List (HPRL) for Nuclear Data and the continuous development of the GNDS. New activities on the use of integral experiments for nuclear data validation and adjustment, as well as the use of the Shielding Integral Benchmark Archive and Database (SINBAD) for validation have begun and will be coordinated alongside future Subgroups. After three decades we will review the status of WPEC, how it integrates other collections and activities organised by the NEA and how it dovetails with the initiatives of the IAEA and other bodies to effectively coordinate international activities in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Look Inside the Black Box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters

A Continuous Filter Convolutional Neural Network (CF-CNN) was trained to predict the potential energy of water cluster networks \ce{(H2O)_{\textit{N}}}, \textit{N}=10--30, corresponding to local minima lying within 5 kcal/mol from the putative minima taken from a newly published database containing over 5 million unique networks. The chemical sampling space of the database was characterized using chemical descriptors derived from graph theory, which led to the identification of important trends in the topology, connectivity, polygon structures associated with the various networks as a function of cluster size. The resulting graphs are available alongside the original database at \url{https://sites.uw.edu/wdbase/}. The CF-CNN trained on a subset of 500,000 networks for (\textit{N}=10, 30) yielded a mean absolute error of 0.002$\pm$0.002 kcal/mol per water molecule, giving the trained CF-CNN the highest accuracy of any neural network-based surrogate model to date. In addition, clusters of sizes not included in the training set exhibited errors of the same magnitude, indicating that the CF-CNN ptotocol is general enough to accurately predict energies of networks for both smaller and larger sizes than those used during training. The graph-theoretical descriptors were developed in order to analyze the properties of the full database and interpret the predictive power of the CF-CNN. Using topology measures, such as the Wiener index and the average shortest path length along with two similarity measures, we showed that all networks from the test set were within the range of the ones from the training set, suggesting that the training set covered the chemical space of interest quite well. Our graph analysis suggests that the mean degree and number of polygons for networks with larger errors tend to lie further from the mean than those with lower errors. The generality of the used CF-CNN was thus demonstrated, while the use of the graph-theoretical descriptors assisted in interpreting the predicted results.

Bilbrey, Jenna A.↗

Integrated deep learning framework for unstable event identification and disruption prediction of tokamak plasmas

Abstract The ability to identify underlying disruption precursors is key to disruption avoidance. In this paper, we present an integrated deep learning (DL) based model that combines disruption prediction with the identification of several disruption precursors like rotating modes, locked modes, H-to-L back transitions and radiative collapses. The first part of our study demonstrates that the DL-based unstable event identifier trained on 160 manually labeled DIII-D shots can achieve, on average, 84% event identification rate of various frequent unstable events (like H-L back transition, locked mode, radiative collapse, rotating MHD mode, large sawtooth crash), and the trained identifier can be adapted to label unseen discharges, thus expanding the original manually labeled database. Based on these results, the integrated DL-based framework is developed using a combined database of manually labeled and automatically labeled DIII-D data, and it shows state-of-the-art (AUC = 0.940) disruption prediction and event identification abilities on DIII-D. Through cross-machine numerical disruption prediction studies using this new integrated model and leveraging the C-Mod, DIII-D, and EAST disruption warning databases, we demonstrate the improved cross-machine disruption prediction ability and extended warning time of the new model compared with a baseline predictor. In addition, the trained integrated model shows qualitatively good cross-machine event identification ability. Given a labeled dataset, the strategy presented in this paper, i.e. one that combines a disruption predictor with an event identifier module, can be applied to upgrade any neural network based disruption predictor. The results presented here inform possible development strategies of machine learning based disruption avoidance algorithms for future tokamaks and highlight the importance of building comprehensive databases with unstable event information on current machines.

plasma instabilities↗

TranSyT , an innovative framework for identifying transport systems

The importance and rate of development of genome-scale metabolic models have been growing for the last few years, increasing the demand for software solutions that automate several steps of this process. However, since TRIAGE’s release, software development for the automatic integration of transport reactions into models has stalled. Here, in this paper, we present the Transport Systems Tracker (TranSyT). Unlike other transport systems annotation software, TranSyT does not rely on manual curation to expand its internal database, which is derived from highly curated records retrieved from the Transporters Classification Database and complemented with information from other data sources. TranSyT compiles information regarding transporter families and proteins, and derives reactions into its internal database, making it available for rapid annotation of complete genomes. All transport reactions have GPR associations and can be exported with identifiers from four different metabolite databases. TranSyT is currently available as a plugin for merlin v4.0 and an app for KBase.

59 BASIC BIOLOGICAL SCIENCES↗

YEASTRACT+: a portal for the exploitation of global transcription regulation and metabolic model data in yeast biotechnology and pathogenesis

Abstract YEASTRACT+ (http://yeastract-plus.org/) is a tool for the analysis, prediction and modelling of transcription regulatory data at the gene and genomic levels in yeasts. It incorporates three integrated databases: YEASTRACT (http://yeastract-plus.org/yeastract/), PathoYeastract (http://yeastract-plus.org/pathoyeastract/) and NCYeastract (http://yeastract-plus.org/ncyeastract/), focused on Saccharomyces cerevisiae, pathogenic yeasts of the Candida genus, and non-conventional yeasts of biotechnological relevance. In this release, YEASTRACT+ offers upgraded information on transcription regulation for the ten previously incorporated yeast species, while extending the database to another pathogenic yeast, Candida auris. Since the last release of YEASTRACT+ (January 2020), a fourth database has been integrated. CommunityYeastract (http://yeastract-plus.org/community/) offers a platform for the creation, use, and future update of YEASTRACT-like databases for any yeast of the users’ choice. CommunityYeastract currently provides information for two Saccharomyces boulardii strains, Rhodotorula toruloides NP11 oleaginous yeast, and Schizosaccharomyces pombe 972h-. In addition, YEASTRACT+ portal currently gathers 304 547 documented regulatory associations between transcription factors (TF) and target genes and 480 DNA binding sites, considering 2771 TFs from 11 yeast species. A new set of tools, currently implemented for S. cerevisiae and C. albicans, is further offered, combining regulatory information with genome-scale metabolic models to provide predictions on the most promising transcription factors to be exploited in cell factory optimisation or to be used as novel drug targets. The expansion of these new tools to the remaining YEASTRACT+ species is ongoing.

Teixeira, Miguel Cacho (ORCID:0000000256766174)↗

MIBiG 3.0: a community-driven effort to annotate experimentally validated biosynthetic gene clusters

Abstract With an ever-increasing amount of (meta)genomic data being deposited in sequence databases, (meta)genome mining for natural product biosynthetic pathways occupies a critical role in the discovery of novel pharmaceutical drugs, crop protection agents and biomaterials. The genes that encode these pathways are often organised into biosynthetic gene clusters (BGCs). In 2015, we defined the Minimum Information about a Biosynthetic Gene cluster (MIBiG): a standardised data format that describes the minimally required information to uniquely characterise a BGC. We simultaneously constructed an accompanying online database of BGCs, which has since been widely used by the community as a reference dataset for BGCs and was expanded to 2021 entries in 2019 (MIBiG 2.0). Here, we describe MIBiG 3.0, a database update comprising large-scale validation and re-annotation of existing entries and 661 new entries. Particular attention was paid to the annotation of compound structures and biological activities, as well as protein domain selectivities. Together, these new features keep the database up-to-date, and will provide new opportunities for the scientific community to use its freely available data, e.g. for the training of new machine learning models to predict sequence-structure-function relationships for diverse natural products. MIBiG 3.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES↗

Prediction of DIII-D Pedestal Structure From Externally Controllable Parameters

The sharp increase of pressure at the edge of a high confinement mode (H-mode) plasma, the pedestal, strongly impacts overall plasma performance. Predicting the pedestal is a necessity to control and optimize tokamak operations. Here, an experimental data-driven machine learning (ML) approach is presented that predicts the pedestal heights and widths of electron density (n e ) and electron temperature (T e ) profiles as well as the separatrix ne from externally controllable parameters such as the plasma shape, heating method and power, and gas puff rate and integrated gas puff. The OMFIT framework was used with DIII-D data to efficiently, robustly, and automatically build a database of pedestal parameters to train machine learning models. Database creation was enabled by the search engine tool for DIII-D data, TokSearch, which parallelizes data fetching, enabling fast searches through basic signals of thousands of DIII-D shots and selection of relevant time intervals. Principal Component Analysis (PCA) separated the database into three clusters that represent classes of plasma shapes that are regularly used in DIII-D. The most important parameters for setting the pedestal structure were plasma current (I p ), toroidal magnetic field (B Φ ), neutral beam heating power (P NBI ) and shaping quantities. The Deep Jointly Informed Neural Networks (DJINN) algorithm was applied to identify suitable neural network (NN) architectures that appropriately capture the features of the pedestal database. Separate NNs were implemented for each pedestal parameter, and ensembling methods were used to improve the prediction accuracy and allowed estimation of the prediction uncertainty. The pedestal predictions of the test dataset lie within the measurement uncertainties of the pedestal parameters. The NN outperformed simple Linear Regression (LR) analysis, indicating non-linear dependencies in the pedestal structure. The presented achievements illustrate a promising path for future research, using feature extraction to infer experimental trends and thereby improve pedestal models as well as deploying NN for a fast pedestal prediction in DIII-D scenario development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Adapter Python IO (Adapter) v1.0

The Adapter Python IO software, in short Adapter or the Adapter software, encapsulates certain Python IO capabilities used for loading in and writing out data when performing analytical Python code runs. More specificcally, it provides a Python API to load data tables from various formats such as XLSX (MS Excel), CSV, and database, into Python code as Pandas DataFrames, as well as to write out tables into a database or CSV files. The Adapter software standardizes a way to point the code to one or multiple input files of one or multiple formats. Therefore, its main feature is the ability to convert data tables identified in one main and, optionally, one or more additional input files, into database tables and Pandas DataFrames for downstream usage in any compatible software. In addition to the loading capability, an instance of the Adapter IO object has the capability to write data out. If the write capability is invoked, all loaded tables are written as either a single database or a set of CSV files, or both, to a location specified in the dedicated input table.

Grahovac, Milica↗

TenSQL v.2023.01.20

SAND2024-02520O Tensor SQL Database performs certain relational database management system/structured query language (RDBMS/SQL) queries faster than is possible using existing state-of-the-art databases. Tensor SQL is optimized for sparse linear algebra problems and other whole-table queries. Currently, the database is being used only for research and program development. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Roose, Jonathan↗

Overview and How-to Tutorial Videos for Using NEWTS Data

Overview and How-to Tutorial Videos for Using NEWTS Data Video 1: Overview of NEWTS Database Video 2: How-to tutorial for EPA Flue Gas Desulfurization (FGD) Effluent NEWTS dataset Video 3: How-to tutorial for USGS Produced Waters NEWTS dataset Video 4: How-to tutorial for EPA Ash NEWTS dataset Video 5: How-to tutorial for Quillinan, et al 2018 DOE Geothermal Technology Office REE dataset Video 6: Tutorial video on navigating the NEWTS Dashboard, with an overview of NEWTS and navigating between the NEWTS Dashboard and Datasets (https://netl-doe.maps.arcgis.com/apps/dashboards/a5fa4192f7c6478dab3d6180d9c30b84) Video 7: Additional tutorial video on navigating the NEWTS Dashboard and investigating specific data points in the Dashboard and Datasets Video 8: Re-record of recent webinar giving an overview of the NEWTS Database and Dashboard, including interacting with the NEWTS Dashboard, locating specific data points, and finding the relevant streams in the NEWTS Database and datasets on EDX. Includes overview of the datasets, case studies, and steps for taking stream data from the database and modeling stream data in OLI Studio and Geochemist's Workbench. Note: Video 3 tutorial is also applicable to the USGS Brackish Water NEWTS dataset.

Aqueous Chemistry↗

The Cost of Decarbonization and Energy Upgrade Retrofits for US Homes

Cost is a major barrier when upgrading homes to reduce carbon emissions required to meet DOE’s climate-related goals. This report summarizes a nationwide effort to gather home energy upgrade project cost data along with household energy performance data. The goal was to develop cost benchmarks and to guide future R&D efforts aimed at cost compression and scaling of the residential upgrade market. The cost data were compiled for both total project costs and costs of individual measures. The majority of energy savings were modeled, with some models using measured site data for calibration. The database was analyzed using clustering techniques to find common energy and CO2 reduction approaches. The individual measures were combined into archetypal solutions to determine least-cost approaches to maximizing energy and carbon savings. Several financial analyses were preformed to examine other cost metrics beyond first cost. Project data was obtained for 1,739 projects, from 15 states and 12 energy programs, with a total of 10,512 individual measures. The database includes a wide-array of projects, ranging from single-measure HVAC upgrades to net-zero energy whole home remodels. Projects were predominantly single-family detached dwellings with wood frame construction. Most of the data was obtained from energy programs because they had recorded the necessary information and were willing to share with this study. This sample of convenience can provide broad guidance and national cost benchmarks, but lacks sufficient detail to draw more disaggregated conclusions, such as geographical trends. The majority of data contributions were obtained without compensation from sources where the required data was already in some sort of structured format. We compensated sources to enter data from individual projects into a structured data format for about 500 projects, with an average cost of about $40 per project. The database was highly skewed to lower cost, lower impact projects due to the nature of the sample of convenience. Less than 10% of projects had savings greater than 50%. The cost data for individual measures in the database are being used in other DOE efforts on residential energy use/decarbonization. This data collection effort should continue in order to provide the best-informed guidance for DOE and industry R&D, as well as deployment efforts (including policy and program planning).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

New Architecture to Support Integration and Processing of Seismic Data from Heterogeneous Sources

The Geophysical Monitoring Program (GMP) at Lawrence Livermore National Lab (LLNL) maintains a database and supporting infrastructure for geophysical data used in support of the Nuclear Detonation Detection mission. This database includes data from multiple sources, many of which do not distribute data to the public or for which there is no automated means of access. For example, Figure 1 shows (left) the distribution of waveform data in our database by source. The Incorporated Research Institutions for Seismology Data Management Center (IRISDMC) is our major source of waveform data and those data may be retrieved at will using the Federated Digital Seismograph Networks FDSN web Application Programming Interface (API). However, the next 6 most important sources of waveform data have no or only limited automated access to waveforms. As Figure 1 (right) shows, it is very common for waveform records associate with an event in our database to come from two or more sources, and in some cases data come from 10 sources. This diversity of data sources drives our need for efficient and correct integration of metadata, parametric data, and waveform data.

58 GEOSCIENCES↗

Recalculation of Soil Bulk Density Used in the Scorpius MCNP6 Model

The soil composition used in the Scorpius MCNP6.2 (Ref. 1) model was recently recalculated. Originally, it was “determined using the United States Geological Survey (USGS) Mercury Core Library and the Nevada National Security Site U.S. Geological Survey Databases (NNSS USGS) and Nevada National Security Site Petrographic, Geochemical, and Geophysical Database (NNSS PGG),” but the details had been lost. Reference 2 documents the updated soil composition determination. Reference 2 estimated the grain density of the soil instead of the bulk density. This report corrects that error. I am indebted to Garrett Euler (EES-17) for reading Ref. 2, pointing out its errors, and guiding me through the correct calculations. This report is organized as follows. For completeness, the composition calculations from Ref. 2 are repeated: Sec. II discusses the data that are reported in the PGG Access database, and Sec. III uses the data in the PGG Access database to compute the composition of the soil. Section IV estimates the bulk density of the soil. Section V evaluates the soil wall thickness in the Scorpius model. Section VI estimates the effect of the soil density change on previously calculated results. Section VII presents a summary and conclusions. Input files and output files are listed in appendices.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗