cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.22029/jlupub-9418
title: Data and Code for "Machine Learning for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies"

description: The datasets, models, and scripts were created to achieve an accurate prediction of the increment of single-point energies between density functional theory (DFT) and wavefunction-based methods, which led to our submitted article: 'A Machine Learning Approach for Bridging the Gap between Density Functional Theory and Coupled Cluster Energies'. We used the ORCA quantum chemical package to compute the geometries of each species at the B3LYP-D3(BJ)/cc-pVTZ level of theory. The optimized structure was subsequently employed for single-point (SP) computations at the DLPNO-CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVTZ levels of theory. All data were extracted from the calculations and compiled in the provided .csv files. With the datasets and prediction scripts, it is possible to forecast the differences in single-point (SP) energies between the B3LYP-D3(BJ)/cc-pVTZ and DLPNO-CCSD(T)/cc-pVTZ (for monomers and dimers) levels of theory, as well as to the CCSD(T)/cc-pVTZ level of theory for monomers. The datasets can be opened and read with any text editor. The Pytorch models can be loaded and manipulated as usual (https://pytorch.org/tutorials/beginner/saving_loading_models.html). The prediction can be made by installing a suitable Python environment and setting the code line: test_database = f'TestDatabase_{mode}.csv' to the desired dataset for prediction. The format and column names of the file should match the uploaded dataset files. Once the line is modified, a prediction can be generated using the following command, for example, “python gen_predictions_CCSDt.py”.
DOI: 10.22029/jlupub-17918
title: Data and Code for "Contrasting Historical and Physical Perspectives in Asymmetric Catalysis: ∆∆G‡ versus enantiomeric excess"

description: This repository contains all datasets that were used to evaluate the difference between ee and ΔΔG‡ modeling in enantioselective organocatalytic reactions. The scripts and notebooks used are also included to elucidate our modeling process. All descriptor and fingerprint-based models are included in "descriptorbased_parametric_models-repeated.ipynb". The evaluations and hyperparameter optimizations by our graph neural network are split into several small scripts and helper functions (basically all Python files). Article abstract: The modeling of catalytic, enantioselective reactions is pivotal for chiral drug development, green chemistry, and industrial applications. While ligand-based and quantitative structure-activity relationships have a long history, the limitations of these methods, including inadequate representation of reaction dynamics and physical constraints, have become increasingly evident. With the rise of machine learning due to increased computational power, the modeling of chemical systems has reached a new era and has the potential to revolutionize how we understand and predict reactions. Here we probe the historic dependence on utilizing enantiomeric excess (ee) as a target variable and discuss the benefits of using instead physically grounded differences Gibbs free activation energies (ΔΔG‡). We outline key benefits, such as enhanced modeling performance using ΔΔG‡, escaping physical limitations, addressing temperature effects, managing non-linear error propagation, adjusting for data distributions, and how to deal with unphysical predictions. For this endeavor, we gathered ten datasets from the literature covering very different reaction types, e.g., hydrogenation, Suzuki-, and Heck-reactions for 2761 data points. We evaluated fingerprint, descriptor, and graph neural network based models. Our results highlight the distinction in performance among varying model complexities and emphasize the importance of choosing suitable metrics for accurate and robust chemical modeling.
DOI: 10.48420/25460980
title: Teaching Version of the British Election Study Internet Panel

description: A condensed version of the British Election Study Internet Panel W1-W25, intended for use as a teaching aid. The full internet panel asks around 30,000 respondents per wave a series of items that relate to their voting behaviour, political attitudes and behaviour, and socio-demographics. Respondents are collected from across Great Britain, including sizeable samples from England, Scotland, and Wales. The teaching dataset is created by taking a limited set of variables directly from the full internet panel file, and it is available in both wide and long format.
DOI: 10.48420/25460980.v1
title: Teaching Version of the British Election Study Internet Panel

description: A condensed version of the British Election Study Internet Panel W1-W25, intended for use as a teaching aid. The full internet panel asks around 30,000 respondents per wave a series of items that relate to their voting behaviour, political attitudes and behaviour, and socio-demographics. Respondents are collected from across Great Britain, including sizeable samples from England, Scotland, and Wales. The teaching dataset is created by taking a limited set of variables directly from the full internet panel file, and it is available in both wide and long format.
DOI: 10.5281/zenodo.10878634
title: rwpfunctionality: Water point functionality assessment in nine sub-Saharan Africa and South Asia countries

description: Water point monitoring data associated with the paper "[Rural water point functionality estimates and associations: evidence from nine countries in sub-Saharan Africa and South Asia](https://agupubs.onlinelibrary.wiley.com/doi/10.1029/2023WR034679)" (Murray, Anna L et al., 2024).
description: Visit the website of this dataset for instructions how to use it: https://openwashdata.github.io/rwpfunctionality/
DOI: 10.5281/zenodo.10878703
title: rwpfunctionality: Water point functionality assessment in nine sub-Saharan Africa and South Asia countries

description: Water point monitoring data associated with the paper "[Rural water point functionality estimates and associations: evidence from nine countries in sub-Saharan Africa and South Asia](https://agupubs.onlinelibrary.wiley.com/doi/10.1029/2023WR034679)" (Murray, Anna L et al., 2024).
description: Visit the website of this dataset for instructions how to use it: https://openwashdata.github.io/rwpfunctionality/
DOI: 10.17632/jdnkf84zj4.1
title: Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology

description: This repository hosts data supporting the findings in the open-access paper accepted in Nano Today:
"Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology"
Authors: Dean C. Sayle, Francesco Caddeo, Lucy M. Morgan, Rachel L. Neale, Thi X.T. Sayle, Carlos Brambila, John Nutter, Umananda Bhatta, Minh Khoa Ta, Joseph M. Flitcroft, Tamil S. Sakthivel, Sudipta Seal, Günter Möbus, and Marco Molinari
DOI: 10.17632/jdnkf84zj4.2
title: Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology

description: This repository hosts data supporting the findings in the open-access paper accepted in Nano Today:
"Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology"
Authors: Dean C. Sayle, Francesco Caddeo, Lucy M. Morgan, Rachel L. Neale, Thi X.T. Sayle, Carlos Brambila, John Nutter, Umananda Bhatta, Minh Khoa Ta, Joseph M. Flitcroft, Tamil S. Sakthivel, Sudipta Seal, Günter Möbus, and Marco Molinari, Published in Nano Today 2023, 51, 101916, https://doi.org/10.1016/j.nantod.2023.101916
DOI: 10.17632/jdnkf84zj4.3
title: Data for: Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology

description: This repository hosts data supporting the findings in the open-access paper accepted in Nano Today:
"Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology"
Authors: Dean C. Sayle, Francesco Caddeo, Lucy M. Morgan, Rachel L. Neale, Thi X.T. Sayle, Carlos Brambila, John Nutter, Umananda Bhatta, Minh Khoa Ta, Joseph M. Flitcroft, Tamil S. Sakthivel, Sudipta Seal, Günter Möbus, and Marco Molinari, Published in Nano Today 2023, 51, 101916, https://doi.org/10.1016/j.nantod.2023.101916
DOI: 10.17632/42vgccdwx9.2
title: Inter- and intra-mineral Li isotope fractionation during granitic magma differentiation

description: Li isotopic compositions (‰) of whole rocks (WR), plagioclase (Pl), K-feldspar (Kfs), quartz (Qtz), amphibole (Amp), clinopyroxene (Cpx), and biotite (Bt) from the Tagong pluton and geostandards during analysis. Li contents (ppm) of whole rocks (WR), plagioclase (Pl), K-feldspar (Kfs), quartz (Qtz), amphibole (Amp), clinopyroxene (Cpx), and biotite (Bt) from the Tagong pluton. Major element compositions (wt.%) of biotite, K-feldspar, plagioclase, clinopyroxene, and amphibole from the Tagong pluton. Trace element compositions (ppm) of biotite, plagioclase, amphibole and clinopyroxene from the Tagong pluton.
DOI: 10.14473/csda/mfveel/gzlhod
title: D_V0610.pdf

description: Dotazník
DOI: 10.14473/csda/mfveel/a0ym1a
title: TI_V0610.pdf

description: Technická informace
DOI: 10.14473/csda/mfveel/frlril
title: Nesstar_NS_DataFile_0610.tab

description: Data
DOI: 10.14473/csda/mfveel/sqzg70
title: OM_V0610.pdf

description: Ostatní materiály
DOI: 10.14473/csda/mfveel/3eq6vf
title: PR08_V0610.pdf

description: Stranické preference a volební model v říjnu 2006. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel/dm93sm
title: K_V0610.pdf

description: Karty
DOI: 10.14473/csda/mfveel/fdgkbb
title: PR06_V0610.pdf

description: Důvěra k ústavním institucím a spokojenost s politickou situací. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel/gmacnq
title: PR04_V0610.pdf

description: Občané o médiích a politice. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel/1ccaft
title: PR07_V0610.pdf

description: Důvěra k stranickým představitelům. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel/gjaklu
title: PR03_V0610.pdf

description: Hodnocení informací v médiích. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel/srcng1
title: PR05_V0610.pdf

description: Srovnání poměrů dnes a před rokem 1989. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel/hnn3ej
title: PR02_V0610.pdf

description: Hodnocení některých sociálních podmínek v ČR. Tisková zpráva CVVM.
DOI: 10.14473/csda/mfveel
title: Naše společnost 2006 - říjen

description: Kontinuální měsíční výzkum provedl výzkumný tým CVVM Sociologického ústavu AV ČR v rámci pravidelného měsíčního výzkumného projektu. Jsou při něm zjišťovány postoje a názory občanů. Výzkum provedl výzkumný tým CVVM Sociologického ústavu AV ČR v rámci výzkumu. "Naše společnost 2006". Sběr dat provedla tazatelská síť CVVM.
DOI: 10.14473/csda/mfveel/lsgwc1
title: PR01_V0610.pdf

description: Životní úroveň a důvody nouze. Tisková zpráva CVVM.
DOI: 10.17632/mhpt73w2y2.1
title: Comparative Analysis of Software Solutions for Preventative Testing and Test Prioritization

description: In order to collect the data for this comparison study, the programme was independently tested and evaluated according to predefined criteria. A lot of study has been done to find possible tools that can meet our demands. Online assessments, industry expert advice, and input from the development and testing teams have all been considered in this study.
Software comparison and code review tools are included in Code Review Tools Comparison.xlsx.
Desktop Automation Framework Comparison.xlsx: This is a comparison between the desktop automation framework and binaries.
Comparing dynamic code analysis tools is included in Dynamic Code Analysis Tool Comparison.xlsx.
This contains a comparison of the mobile automation framework and binaries (mobile automation framework comparison.xlsx).
Comparison of mobile testing cloud services and platforms is included in Mobile Testing Cloud Comparison.xlsx.
Static Code Analysis Tool Comparison.xlsx: This compares security analysis solutions with static code analysis tools.
Comparing unit testing frameworks and tools is included in Unit Testing Tools Comparison.xlsx.
Web Automation Framework Comparison.xlsx: This file contains a comparison of web automation frameworks.
DOI: 10.17632/mhpt73w2y2.2
title: Comparative Analysis of Software Solutions for Preventative Testing and Test Prioritization

description: In order to collect the data for this comparison study, the programme was independently tested and evaluated according to predefined criteria. A lot of study has been done to find possible tools that can meet our demands. Online assessments, industry expert advice, and input from the development and testing teams have all been considered in this study.
Software comparison and code review tools are included in Code Review Tools Comparison.xlsx.
Desktop Automation Framework Comparison.xlsx: This is a comparison between the desktop automation framework and binaries.
Comparing dynamic code analysis tools is included in Dynamic Code Analysis Tool Comparison.xlsx.
This contains a comparison of the mobile automation framework and binaries (mobile automation framework comparison.xlsx).
Comparison of mobile testing cloud services and platforms is included in Mobile Testing Cloud Comparison.xlsx.
Static Code Analysis Tool Comparison.xlsx: This compares security analysis solutions with static code analysis tools.
Comparing unit testing frameworks and tools is included in Unit Testing Tools Comparison.xlsx.
Web Automation Framework Comparison.xlsx: This file contains a comparison of web automation frameworks.
DOI: 10.6084/m9.figshare.24459268
title: MedFaunaTP

description: The MedFaunaTP dataset provides survey-based thermal preferences for 939 Mediterranean species, including 369 fish, 218 molluscs, 181 crustaceans, 70 echinoderms, 46 tunicates and 55 cnidarians.
DOI: 10.6084/m9.figshare.24459268.v1
title: MedFaunaTP

description: The MedFaunaTP dataset provides survey-based thermal preferences for 939 Mediterranean species, including 369 fish, 218 molluscs, 181 crustaceans, 70 echinoderms, 46 tunicates and 55 cnidarians.
DOI: 10.6084/m9.figshare.24459355
title: Bottom Temperature datasets and script

description: This zip file contains a Network Common Data Form (NetCDF) file encompassing 108 raster datasets of bottom temperatures. The zip file also provid the script through which raster dataset were generated.
DOI: 10.6084/m9.figshare.24459355.v1
title: Bottom Temperature datasets and script

description: This zip file contains a Network Common Data Form (NetCDF) file encompassing 108 raster datasets of bottom temperatures. The zip file also provid the script through which raster dataset were generated.
DOI: 10.5281/zenodo.10878665
title: Links between mathematical software (swMATH) and publications (zbMATH Open)

description: software.csv: (List of software)

id: Unique identifier from swMATH. Prefix with https://swmath.org/software/ to visit resolve. For example, 4503 is associated with https://swmath.org/software/4503 . API https://api.zbmath.org/v1/software/4503. Corresponding Wikidata Property https://www.wikidata.org/wiki/Property:P6830

name: Name (curated) homepage: Website with a software description (curated)

vcs: Link to a version control system, as manually extracted from the homepage authors: Plain text author information (name formats vary)

soft_article: (Links between software and publications)

software_id: (Foreign key to id in software.csv)

zbl: Unique identifier from zbMATH Open. Prefix with https://zbmath.org/ to visit additional information on the article. For example, 5635019 is associated with https://zbmath.org/5635019 . API https://api.zbmath.org/v1/document/5635019. Corresponding Wikidata Property https://www.wikidata.org/wiki/Property:P6830

mention_type: either mention or creation (curated)
DOI: 10.5281/zenodo.10878666
title: Links between mathematical software (swMATH) and publications (zbMATH Open)

description: software.csv: (List of software)

id: Unique identifier from swMATH. Prefix with https://swmath.org/software/ to visit resolve. For example, 4503 is associated with https://swmath.org/software/4503 . API https://api.zbmath.org/v1/software/4503. Corresponding Wikidata Property https://www.wikidata.org/wiki/Property:P6830

name: Name (curated) homepage: Website with a software description (curated)

vcs: Link to a version control system, as manually extracted from the homepage authors: Plain text author information (name formats vary)

soft_article: (Links between software and publications)

software_id: (Foreign key to id in software.csv)

zbl: Unique identifier from zbMATH Open. Prefix with https://zbmath.org/ to visit additional information on the article. For example, 5635019 is associated with https://zbmath.org/5635019 . API https://api.zbmath.org/v1/document/5635019. Corresponding Wikidata Property https://www.wikidata.org/wiki/Property:P6830

mention_type: either mention or creation (curated)
DOI: 10.5281/zenodo.10878852
title: Links between mathematical software (swMATH) and publications (zbMATH Open)

description: software.csv: (List of software)

id: Unique identifier from swMATH. Prefix with https://swmath.org/software/ to visit resolve. For example, 4503 is associated with https://swmath.org/software/4503 . API https://api.zbmath.org/v1/software/4503. Corresponding Wikidata Property https://www.wikidata.org/wiki/Property:P6830

name: Name (curated) homepage: Website with a software description (curated)

vcs: Link to a version control system, as manually extracted from the homepage authors: Plain text author information (name formats vary)

soft_article: (Links between software and publications)

software_id: (Foreign key to id in software.csv)

zbl: Unique identifier from zbMATH Open. Prefix with https://zbmath.org/ to visit additional information on the article. For example, 5635019 is associated with https://zbmath.org/5635019 . API https://api.zbmath.org/v1/document/5635019. Corresponding Wikidata Property https://www.wikidata.org/wiki/Property:P6830

mention_type: either mention or creation (curated)
DOI: 10.17632/vwz2grkdmh.1
title: Geminates in Old Norse

description: This manuscript provides a word list of 580 Old Norse (ON) words with three types of geminates, and arranges them in alphabetical order. The collation of the ON words shows that there are two positions in the syllable in which gemination arises in ON: (1) word-medial geminates and (2) word-final geminates.
DOI: 10.17632/vwz2grkdmh.2
title: Geminates in Old Norse

description: This manuscript provides a word list of 580 Old Norse (ON) words with three types of geminates, and arranges them in alphabetical order. The collation of the ON words shows that there are two positions in the syllable in which gemination arises in ON: (1) word-medial geminates and (2) word-final geminates.
DOI: 10.17632/vwz2grkdmh.3
title: Geminates in Old Norse

description: This manuscript provides a word list of 580 Old Norse (ON) words with three types of geminates, and arranges them in alphabetical order. The collation of the ON words shows that there are two positions in the syllable in which gemination arises in ON: (1) word-medial geminates and (2) word-final geminates.
DOI: 10.17632/284n6hsbcj.1
title: Failure laws of cyclically loaded steel joints revealed from a thermodynamic perspective

description: Data of Manuscript titled "Failure laws of cyclically loaded steel joints revealed from a thermodynamic perspective"
DOI: 10.17632/jh4cjm4ftw.1
title: Energy and protein gap analysis in dairy cows kept under fodder based diet with cut and carry feeding system

description: Study hypothesis: There is a gap in dry matter, water, energy and protein intake of dairy cows kept in fodder- based diet under cut and carry feeding system in Sub- Saharan countries, Rwanda included. A study was done in small holder dairy farmers and 111 lactating dairy cows were used for observational data. Parameters analyzed included nutritive value of offered fodder, which was 25% of dry matter, 58% neutral detergent fibre, 9% crude protein and of 5.6 mega joules per kg DM. Mean land size was 0.5ha, area for fodder was 0.1ha, number of cattle was 1.7, mean body weight of cows was 430kg, days in milk was 145; cow age was 7 and parity was 3. Data on feeds characterization were computed with Groot et al., models while data for the production requirement of dairy cows under lactation were computed using LIGAPS dairy models. Statistical analysis was conducted using the SPSS Statistical package for social sciences (SPSS) version 26.0 (George and Malley, 2019). After testing the normality of data, data were grouped. Grouping variables were lowlands and highlands regions, breed types and lactation periods. Test between groups was done by means comparisons and their variances were tested using one way analysis of variance test. Means were significantly different at P&lt;0.05. Tested variables were dry matter intake, dry matter requirement, dry matter gap, body weight, metabolically weight, water intake, water requirement, water gap; milk yield, attainable milk, milk yield gap, protein intake, protein requirement, protein gap; energy intake, energy requirement, energy gap. Results showed that daily intake was 9kg DM; 35 liters of water; 898gr of crude protein and 55 MJ ME with current milk production of 6kg. The daily requirement for both maintenance and 16 kg milk production were 15kg DM: 56 liters of water, 1908 g CP and 137 MJ. The daily gap was 4.52kg DM, 22litres of water, 1109 gr of crude protein and 84 mega joules ME with 10 kg gap in milk yield per day. Results from this analysis will serve as instruments for researchers in developing dairy diet models to improve dairy cow productivity at household level. Demonstrating the gap of available feeds resources would trigger the uptake of new feeding technologies by farmers. Extension agents should focus in knowledge transfer on optimal harvesting time of existing fodder when their nutritive value content is optimal. For dairy feeds manufacturers, this would serve as a guide for proper rationing of high concentrates ingredients rich in energy and protein in consideration of their requirements. Policy makers need to facilitate farmers to have access to facilities for upgrading the available low-quality roughages to enhance their energy and protein content. Adopting best feeding management based on enhanced energy, protein and water intake would contribute to improved milk production resulting to better remuneration to farmers, increased national milk pool and per capita milk consumption.