cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7402871
title: GDB-BSIE

description: <pre>Dataset of small molecules with up to 7 heavy atoms from the GDB-11 and GDB-13 datasets. For each molecule included, a minimized geometry as well as 10 geometries sampled from MD are included. For each data point, RHF and B3LYP energies are computed using the basis sets STO-3G, cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z in Psi4. The following files/folders are found in the tarball GDB-BSIE.tar. <strong>molecule.smi</strong> List of all the molecules found in the dataset. First column: a unique molecular index index (0 - 13220) Second column: smiles string canonicalized in rdkit <strong>index_map.txt</strong> mapping from the unique identifier to the molecular index and geometry index of any data point. For each molecule there are one minimum geometry (geometry index = 0) and up to ten geometries sampled from dynamics. The molecule indices correspond to the indices in molecule.smi. <strong>XYZ/</strong> Folder containing all xyz files for all geometries included in the dataset. All files are named after the unique index. <strong>Energies/</strong> Contains the RHF/B3LYP computed energies in Hartrees. Each column of the csv file corresponds to a specific basis set that can be identified in the header line. The index column contains the unique index of all data points. All energies are computed using the Psi4 computational chemistry package. Psi4 output files are found separately in Psi4OutputFilesB3LYP.tar.gz and Psi4OutputFilesRHF.tar.gz. All original smiles strings are obtained from either the GDB-11 or GDB-13 datasets Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physico-chemical properties, compound classes and drug discovery. Fink, T.; Reymond, J.-L. J. Chem. Inf. Model. 2007, 47, 342-353. Virtual Exploration of the Small Molecule Chemical Universe below 160 Daltons. Fink, T.; Bruggesser, H.; Reymond, J.-L. Angew. Chem. Int. Ed. 2005, 44, 1504-1508. 970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13. Blum L. C.; Reymond J.-L. J. Am. Chem. Soc., 2009, 131, 8732-8733.</pre>
DOI: 10.5281/zenodo.7402870
title: GDB-BSIE

description: <pre>Dataset of small molecules with up to 7 heavy atoms from the GDB-11 and GDB-13 datasets. For each molecule included, a minimized geometry as well as 10 geometries sampled from MD are included. For each data point, RHF and B3LYP energies are computed using the basis sets STO-3G, cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z in Psi4. The following files/folders are found in the tarball GDB-BSIE.tar. <strong>molecule.smi</strong> List of all the molecules found in the dataset. First column: a unique molecular index index (0 - 13220) Second column: smiles string canonicalized in rdkit <strong>index_map.txt</strong> mapping from the unique identifier to the molecular index and geometry index of any data point. For each molecule there are one minimum geometry (geometry index = 0) and up to ten geometries sampled from dynamics. The molecule indices correspond to the indices in molecule.smi. <strong>XYZ/</strong> Folder containing all xyz files for all geometries included in the dataset. All files are named after the unique index. <strong>Energies/</strong> Contains the RHF/B3LYP computed energies in Hartrees. Each column of the csv file corresponds to a specific basis set that can be identified in the header line. The index column contains the unique index of all data points. All energies are computed using the Psi4 computational chemistry package. Psi4 output files are found separately in Psi4OutputFilesB3LYP.tar.gz and Psi4OutputFilesRHF.tar.gz. All original smiles strings are obtained from either the GDB-11 or GDB-13 datasets Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physico-chemical properties, compound classes and drug discovery. Fink, T.; Reymond, J.-L. J. Chem. Inf. Model. 2007, 47, 342-353. Virtual Exploration of the Small Molecule Chemical Universe below 160 Daltons. Fink, T.; Bruggesser, H.; Reymond, J.-L. Angew. Chem. Int. Ed. 2005, 44, 1504-1508. 970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13. Blum L. C.; Reymond J.-L. J. Am. Chem. Soc., 2009, 131, 8732-8733.</pre>
DOI: 10.5281/zenodo.7444374
title: Listing prices dataset for Mexico City

description: Web scraped listing price data for Mexico City for the year 2018
DOI: 10.5281/zenodo.7444373
title: Listing prices dataset for Mexico City

description: Web scraped listing price data for Mexico City for the year 2018
DOI: 10.5519/qd.9q1xbiet
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (16 records)
DOI: 10.6084/m9.figshare.21669632
title: EBSD data for "Microscale spatial variations in coseismic temperature rise on hematite fault mirrors"

description: Raw electron backscatter diffraction (EBSD) data for "Microscale spatial variations in coseismic temperature rise on hematite fault mirrors" by McDermott et al., submitted to the Journal of Geophysical Research: Solid Earth.
DOI: 10.6084/m9.figshare.21669632.v1
title: EBSD data for "Microscale spatial variations in coseismic temperature rise on hematite fault mirrors"

description: Raw electron backscatter diffraction (EBSD) data for "Microscale spatial variations in coseismic temperature rise on hematite fault mirrors" by McDermott et al., submitted to the Journal of Geophysical Research: Solid Earth.
DOI: 10.5281/zenodo.7444398
title: OSM Can-BICS

description: National bike infrastructure network layer for Canada created by applying the Canadian Bikeway Comfort and Safety Classification System (Can-BICS) to OpenStreetMap data (OSM). For more info about Can-BICS, including infrastructure type and comfort class descriptions, see Winters, Zanotto, and Butler (2020), and the Cities, Health, and Active Transportation Research Lab (CHATR).<br> <br> Data by OpenStreetMap.org contributors (2022). <strong>Fields</strong> CSDNAME: Statistics Canada Census subdivision (CSD) name.<br> CSDUID: Statistics Canada Census subdivision (CSD) ID.<br> PRNAME: Statistics Canada Census province (PR) name.<br> PRUID: Statistics Canada Census province (PR) ID.<br> osm_id: OpenStreetMap ID. Note that these can change over time.<br> osm_name: OpenStreetMap name.<br> CBICS_infr: Can-BICS infrastructure type.<br> CBICS_comf: Can-BICS comfort class.
description: {"references": ["Winters, M., Zanotto, M., & Butler, G. (2020). The Canadian bikeway comfort and safety (Can-bics) classification system: A common naming convention for cycling infrastructure. Health Promotion and Chronic Disease Prevention in Canada, 40(9), 288\u2013293. https://doi.org/10.24095/hpcdp.40.9.04"]}
DOI: 10.5281/zenodo.7444397
title: OSM Can-BICS

description: National bike infrastructure network layer for Canada created by applying the Canadian Bikeway Comfort and Safety Classification System (Can-BICS) to OpenStreetMap data (OSM). For more info about Can-BICS, including infrastructure type and comfort class descriptions, see Winters, Zanotto, and Butler (2020), and the Cities, Health, and Active Transportation Research Lab (CHATR).<br> <br> Data by OpenStreetMap.org contributors (2022). <strong>Fields</strong> CSDNAME: Statistics Canada Census subdivision (CSD) name.<br> CSDUID: Statistics Canada Census subdivision (CSD) ID.<br> PRNAME: Statistics Canada Census province (PR) name.<br> PRUID: Statistics Canada Census province (PR) ID.<br> osm_id: OpenStreetMap ID. Note that these can change over time.<br> osm_name: OpenStreetMap name.<br> CBICS_infr: Can-BICS infrastructure type.<br> CBICS_comf: Can-BICS comfort class.
description: {"references": ["Winters, M., Zanotto, M., & Butler, G. (2020). The Canadian bikeway comfort and safety (Can-bics) classification system: A common naming convention for cycling infrastructure. Health Promotion and Chronic Disease Prevention in Canada, 40(9), 288\u2013293. https://doi.org/10.24095/hpcdp.40.9.04"]}
DOI: 10.5281/zenodo.7444414
title: Human Aspects Tertiary Dataset

description: Human aspects have an important influence on software quality and team dynamics. Understanding such aspects would enable organisations to tap into the actual needs of software practitioners, which could lead to less absenteeism and improved staff retention. The proposed tertiary study highlights published work in the software engineering discipline with an attempt to identify existing knowledge. This replication package complements our tertiary study and motivates researchers in a similar state of practice.
DOI: 10.5281/zenodo.7444413
title: Human Aspects Tertiary Dataset

description: Human aspects have an important influence on software quality and team dynamics. Understanding such aspects would enable organisations to tap into the actual needs of software practitioners, which could lead to less absenteeism and improved staff retention. The proposed tertiary study highlights published work in the software engineering discipline with an attempt to identify existing knowledge. This replication package complements our tertiary study and motivates researchers in a similar state of practice.
DOI: 10.6084/m9.figshare.21737633
title: Chacterizing Toolkits for Platform Independent Chatbot

description: Este é um protocolo executado a partir da literatura cinza, com o objetivo de identificar, sumarizar e categorizar ferramentas e DSLs que auxiliem no desenvolvimento de chatbots independentes de plataforma.
DOI: 10.6084/m9.figshare.21737633.v1
title: Chacterizing Toolkits for Platform Independent Chatbot

description: Este é um protocolo executado a partir da literatura cinza, com o objetivo de identificar, sumarizar e categorizar ferramentas e DSLs que auxiliem no desenvolvimento de chatbots independentes de plataforma.
DOI: 10.5523/bris.fdi6ee6kby0s2hkxd5izwik9m
title: Ballell et al Dental form and function in the early feeding diversification of dinosaurs Sci Adv

description: Supplementary Data from Ballell, A., Benton, M. J. and Rayfield, E. J. Dental form and function in the early feeding diversification of dinosaurs. Science Advances. Computed Tomography dataset of the Thecodontosaurus antiquus specimen BRSUG 28221, containing a maxillary tooth. Three-dimensional surface models of the early dinosaur teeth included in the biomechanical and morphometric analyses.
DOI: 10.5517/ccdc.csd.cc2dr2v3
title: CCDC 2226725: Experimental Crystal Structure Determination

description: Related Article: yulu zhou|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.34740/kaggle/dsv/4729422
title: BBC News
DOI: 10.34740/kaggle/dsv/4729464
title: OntoUML/UFO Catalog
DOI: 10.5519/qd.05rhk2ty
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1001 records)
DOI: 10.34740/kaggle/dsv/4729560
title: 💥📰 Daily Breaking News Twitter Dataset
DOI: 10.5281/zenodo.7439709
title: Experimental evaluation of how biological invasions and climate change interact to alter the vertical assembly of an amphibian community

description: While biotic-abiotic interactions are increasingly documented in nature, a process-based understanding of how such interactions influence community assembly is lacking in the ecological literature. Perhaps the most emblematic and pervasive example of such interactions is the synergistic threat to biodiversity posed by climate change and invasive species. Invasive species often out-compete or prey on native species. Despite this long-standing and widespread issue, little is known about how abiotic conditions, such as climate change, will influence the frequency and severity of negative biotic interactions that threaten the persistence of native fauna. Treefrogs are a globally diverse group of amphibians that climb to complete life-cycle processes, such as foraging and reproduction, as well as to evade predators and competitors, resulting in frog communities that are vertically partitioned. Furthermore, treefrogs adjust their vertical position to maintain optimal body temperature and hydration in response to environmental change. Here, utilizing this model group, we designed a novel experiment to determine how extrinsic abiotic and biotic factors (changes to water availability and an introduced predator, respectively) interact with intrinsic biological traits, such as individual physiology and behavior, to influence treefrogs’ vertical niche. Our study found that treefrogs adjusted their vertical niche through displacement behaviors in accordance with abiotic resources. However, biotic interactions resulted in native treefrogs distancing themselves from abiotic resources to avoid the non-native species. Importantly, under altered abiotic conditions, both native species avoided the non-native species – more than they avoided their native counterpart. Additionally, exposure to the non-native species resulted in native species altering their tree climbing behaviors by and becoming more vertically dynamic to avoid the non-native antagonist. Our experiment determined that vertical niche selection and community interactions were most accurately represented by a biotic-abiotic interaction model, rather than a model that considers these factors to operate in an isolated (singular) or even additive manner. Our study provides evidence that native species may be resilient to interacting disturbances via physiological adaptations to local climate and plasticity in space-use behaviors that mediate the impact of the introduced predator.
description: https://github.com/slamander/treefrog.
DOI: 10.5281/zenodo.7444698
title: Critical Success Factors of Agile Transformation Initiatives from a Project Management Perspective

description: Context: Agile methods have been adopted as an alternative to<br> meet the frequent changes in the IT industry and to address is-<br> sues of quality, cost, speed, and efficiency in systems development<br> processes. Problem: Managers are responsible for the appropriate<br> application of knowledge, skills, tools, and techniques that can<br> impact the success or failure of an agile transformation initiative.<br> However, there is not much visibility into the critical success factors<br> (CSF) associated with it. Solution: We aim to identify the CSFs that<br> affect agile transformation initiatives from a project management<br> perspective. IS Theory: The General Systems Theory provides the<br> basis for this study, since the different organizational aspects in-<br> volved in the agile transformation are interrelated and influenced<br> by factors such as environment, culture, information technology,<br> internal management systems, and other elements that may hinder<br> its adoption. Method: We performed a systematic mapping study<br> in the following digital databases: EI Compendex, IEEE, ISI Web<br> of Science, and SCOPUS. Sumary of Results: We selected 12 stud-<br> ies that allowed us to identify 12 CSF. The most cited ones were<br> top management support, team empowerment, adapting the pro-<br> cess toagile, and customer focus. Adoption of management style,<br> good communication, and strong teams are among the least cited<br> CSF. Contributions and Impact in the IS area: Our results can help<br> organizations in new agile transformation initiatives. Such CSF<br> are interrelated and, if taken into consideration, have an impor-<br> tant effect on the success of the agile transformation. Moreover,<br> management should consider the business through a systemic and<br> holistic view because those CSFs can positively impact the agile<br> transformation.
DOI: 10.25917/qj6s-vd54
title: Characterization of Aquifer Poroelastic Response to Impulse and Oscillatory Well Pressure using Distributed Acoustic Sensing
DOI: 10.5281/zenodo.7444697
title: Critical Success Factors of Agile Transformation Initiatives from a Project Management Perspective

description: Context: Agile methods have been adopted as an alternative to<br> meet the frequent changes in the IT industry and to address is-<br> sues of quality, cost, speed, and efficiency in systems development<br> processes. Problem: Managers are responsible for the appropriate<br> application of knowledge, skills, tools, and techniques that can<br> impact the success or failure of an agile transformation initiative.<br> However, there is not much visibility into the critical success factors<br> (CSF) associated with it. Solution: We aim to identify the CSFs that<br> affect agile transformation initiatives from a project management<br> perspective. IS Theory: The General Systems Theory provides the<br> basis for this study, since the different organizational aspects in-<br> volved in the agile transformation are interrelated and influenced<br> by factors such as environment, culture, information technology,<br> internal management systems, and other elements that may hinder<br> its adoption. Method: We performed a systematic mapping study<br> in the following digital databases: EI Compendex, IEEE, ISI Web<br> of Science, and SCOPUS. Sumary of Results: We selected 12 stud-<br> ies that allowed us to identify 12 CSF. The most cited ones were<br> top management support, team empowerment, adapting the pro-<br> cess toagile, and customer focus. Adoption of management style,<br> good communication, and strong teams are among the least cited<br> CSF. Contributions and Impact in the IS area: Our results can help<br> organizations in new agile transformation initiatives. Such CSF<br> are interrelated and, if taken into consideration, have an impor-<br> tant effect on the success of the agile transformation. Moreover,<br> management should consider the business through a systemic and<br> holistic view because those CSFs can positively impact the agile<br> transformation.
DOI: 10.6084/m9.figshare.21737885
title: Raw data.zip

description: These are the raw sequencing.
DOI: 10.6084/m9.figshare.21737885.v1
title: Raw data.zip

description: These are the raw sequencing.
DOI: 10.14457/nida.the.2011.54
title: การให้สิ่งจูงใจที่ไม่ใช่ตัวเงินและกลยุทธ์การสื่อสารของผู้นำที่มีผลต่อความรักและพลังขับเคลื่อนองค์การของคนเก่ง
DOI: 10.14457/nida.the.2011.55
title: การศึกษาคุณลักษณะขององค์การนวัตกรรม : กรณีศึกษาองค์การที่ได้รับรางวัลด้านนวัตกรรม
DOI: 10.14457/nida.the.2010.92
title: การเรียนรู้ระดับบุคคลและระดับทีมขององค์กร กรณีศึกษาองค์กรที่ได้รับรางวัลคุณภาพแห่งชาติ
DOI: 10.14457/nida.the.2011.56
title: การให้และรับข้อมูลป้อนกลับที่ส่งผลต่อผลการปฏิบัติงานของพนักงาน : กรณีศึกษา บริษัท ปูนซิเมนต์ไทย (แก่งคอย) จำกัด
DOI: 10.14457/nida.the.2012.38
title: การสร้างสัญญาณซื้อขายโดยการรวมรูปแบบแผนภูมิและตัวชี้วัดทางเทคนิค
DOI: 10.14457/nida.the.2012.39
title: การเปรียบเทียบความพึงพอใจของลูกค้าที่มีต่อการซื้อกรมธรรม์ประกันชีวิตผ่านตัวแทนและผ่านธนาคารพาณิชย์
DOI: 10.14457/nida.the.2010.93
title: การศึกษาผลกระทบทางธุรกิจของการใช้ตัวแบบการจองเกินที่ผิดสมมุติฐานทางสถิติ
DOI: 10.14457/nida.the.2012.40
title: การเปรียบเทียบการคัดเลือกตัวแปรอิสระที่มีปัญหาสหสัมพันธ์เชิงเส้นพหุด้วยวิธีการทดถอยแบบริดจ์และการค้นหาแบบต้องห้าม
DOI: 10.14457/nida.the.2012.41
title: การศึกษาผลกระทบของปัจจัยในการใช้งาน AGV ต่อประสิทธิภาพของระบบการผลิตแบบไม่ต่อเนื่อง
DOI: 10.14457/nida.the.2012.42
title: การแปลงข้อมูลเพื่อแก้ปัญหาความแปรปรวนไม่เท่ากันสำหรับแผนแบบการทดลองแบบสุ่มสมบูรณ์
DOI: 10.14457/nida.the.2010.94
title: การสร้างกลยุทธ์การซื้อขายหุ้นในตลาดหลักทรัพย์โดยใช้อัลกอริธึมพันธุกรรม
DOI: 10.14457/nida.the.2011.57
title: การสังเคราะห์ความสัมพันธ์ระหว่างลักษณะมุ่งอนาคตควบคุมตน เหตุผลเชิงจริยธรรมกับพฤติกรรมจริยธรรม ด้วยวิธีการวิเคราะห์อภิมาน
DOI: 10.14457/nida.the.2010.95
title: การใช้เทคโนโลยีสะอาดเพื่อลดน้ำเสียจากการผลิตยางแผ่นดิบ : กรณีศึกษา อำเภอเขาชะเมา จังหวัดระยอง
DOI: 10.14457/nida.the.2011.58
title: การใช้น้ำมะพร้าวเป็นส่วนผสมของน้ำสกัดชีวภาพเพื่อเป็นอาหารเสริมในการผลิตถั่วเหลือง
DOI: 10.14457/nida.the.2011.59
title: การเมืองของการมีส่วนร่วมในการจัดการสิ่งแวดล้อมขององค์กรปกครองส่วนท้องถิ่น : ศึกษากรณีโครงการคลองสวยน้ำใส
DOI: 10.14457/nida.the.2011.60
title: การเปรียบเทียบวิธีการประมาณค่าปริมาณน้ำฝนรายวัน ด้วยระบบสารสนเทศภูมิศาสตร์บริเวณพื้นที่ราบลุ่มน้ำเจ้าพระยา
DOI: 10.14457/nida.the.2010.96
title: การวิเคราะห์ความเสี่ยงต่อความแห้งแล้งในพื้นที่อำเภอกำแพงแสน จังหวัดนครปฐม โดยการประยุกต์ใช้ระบบสารสนเทศภูมิศาสตร์
DOI: 10.14457/nida.the.2012.43
title: การศึกษาปัจจัยที่มีผลต่อความสำเร็จในการลดการใช้ทรัพยากรในโรงเรียน
DOI: 10.14457/nida.the.2010.97
title: การศึกษาความรับผิดชอบต่อสังคมตามหลักโรงเรียนคาทอลิกของนักเรียนที่จบการศึกษาระดับชั้นมัธยมศึกษาตอนปลาย ปีการศึกษา 2005-2008 โรงเรียนพระมารดานิจจานุเคราะห์ กรุงเทพฯ
DOI: 10.14457/nida.the.2010.98
title: การสื่อสารสุขภาพของกระทรวงสาธารณสุขในกรณีการระบาดของโรคไข้หวัดใหญ่สายพันธุ์ใหม่ 2009
DOI: 10.34740/kaggle/dsv/4729697
title: 🇺🇦 Ukraine Conflict Twitter Dataset
DOI: 10.5281/zenodo.7444796
title: DeepARG: a deep learning approach for predicting antibiotic resistance genes from metagenomic data

description: Growing concerns about increasing rates of antibiotic resistance call for expanded and comprehensive global monitoring. Advancing methods for monitoring of environmental media (e.g., wastewater, agricultural waste, food, and water) is especially needed for identifying potential resources of novel antibiotic resistance genes (ARGs), hot spots for gene exchange, and as pathways for the spread of ARGs and human exposure. Next-generation sequencing now enables direct access and profiling of the total metagenomic DNA pool, where ARGs are typically identified or predicted based on the “best hits” of sequence searches against existing databases. Unfortunately, this approach produces a high rate of false negatives. To address such limitations, we propose here a deep learning approach, taking into account a dissimilarity matrix created using all known categories of ARGs. Two deep learning models, DeepARG-SS and DeepARG-LS, were constructed for short read sequences and full gene length sequences, respectively. Evaluation of the deep learning models over 30 antibiotic resistance categories demonstrates that the DeepARG models can predict ARGs with both high precision (&gt; 0.97) and recall (&gt; 0.90). The models displayed an advantage over the typical best hit approach, yielding consistently lower false negative rates and thus higher overall recall (&gt; 0.9). As more data become available for under-represented ARG categories, the DeepARG models’ performance can be expected to be further enhanced due to the nature of the underlying neural networks. Our newly developed ARG database, DeepARG-DB, encompasses ARGs predicted with a high degree of confidence and extensive manual inspection, greatly expanding current ARG repositories. The deep learning models developed here offer more accurate antimicrobial resistance annotation relative to current bioinformatics practice. DeepARG does not require strict cutoffs, which enables identification of a much broader diversity of ARGs. The DeepARG models and database are available as a command line version and as a Web service at http://bench.cs.vt.edu/deeparg.
description: Antibiotic resistance genes (ARGs) database