cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4665868
title: Data and models for: Entropy based active learning of graph neural networks for materials properties

description: <strong>Re-creating the Paper</strong> To recreate the experiments performed in the paper you will first need to clone the code in the GitHub repository to your local machine: https://github.com/keeeto/gp-net Next, set up the right python environment - there is a gp-megnet.yml file in the repository that can be used to create the right environment using conda. Then take the paper-experiments.tgz from this repository in the top directory of the repository that you cloned from GitHub. From the directory experiments you can then run the the experiments with the following commands: <pre><code>python gp-net.py -data formation_energy_per_atom_data.pkl -ndims 1 -q 3000 -frac 0.4 -epochs 0 -prev -cycle 1 3000 -maxiters 100 -stop 0.99 -include</code></pre> <pre><code>python gp-net-skip-activation.py -data formation_energy_per_atom_data.pkl -ndims 1 -q 3000 -frac 0.4 -epochs 0 -prev -cycle 1 3000 -maxiters 0 -stop 0.99 -include -samp random -amp 0.4281 -length 2.3997</code></pre> <strong>Plots</strong> Details on the data analysis and plotting are included in the .ipynb files. <strong>Details</strong> These are the data and ML models needed to recreate the results in: Entropy based active learning of graph neural networks for materials properties. * The hdf5 files contain the saved parameters for the trained Megnet models used in this study. * gp_mae_{random/entropy}.npy contain the results of the active learning procedure with either entropy based or random sampling. * gp_mean and gp_stdev contain the mean and standard deviation of the fully trained model on the test set data. * yvals contains the true lablel for the same data as in gp_mean and gp_stedev. * samp_indices contains the sample indices for yvals and can be used to work out which material corresponds to which value. * formation_energy_per_atom.pkl is the training data from the Materials Project used in this study. * latent_test.npy contains the latent space vectors in 2D. * yvals_latent,npy contains the formation energies corresponding to the the latent space points in latent_test.npy The data in this folder can be plotted using notebooks available in the <em>publication_notebooks</em> folder of the github repo for the active learning code: https://github.com/keeeto/gp-net
DOI: 10.5519/qd.k1y5wk57
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (334 records)
DOI: 10.25550/1-yqk8
title: Ror2-mediated non-conanical Wnt signaling in the dental mesenchyme plays a crucial role in mouse molar root development

description: The mammalian tooth root development begins after the completion of crown formation and is regulated through epithelial-mesenchymal interactions. Canonical Wnt/β-catenin signaling plays important role in tooth root formation. Wnt5a ligand, one component of the non-canonical Wnt signaling pathway, is associated with tooth development. However, its function during root formation is still unknown. The aim of this project is to investigate if mesenchyme- and epithelium-derived non-canonical Wnt signaling regulates tooth root development. Epithelial-specific deletion of Ror2 at E14.5 has no effects on root formation. Mesenchymal- and epithelial-specific loss-of-function of Ror2 in the apical region at PN3.5 caused a mild phenotype with a little shorter root. However, loss of Ror2 in dental mesenchyme resulted in a much shorter root with decreased odontoblast differentiation at PN21.5. These data indicate that loss of Ror2 in dental mesenchyme inhibits postnatal root development.
DOI: 10.5281/zenodo.4778340
title: Central Government Share in Government Spending on Cultural Activities (European Countries)

description: The ratio of central government spending on cultural activities compared to the total spending on cultural activities (COFOG99 GF809)<br> Based on the Eurostat gov_10a_exp statistical product.
DOI: 10.5281/zenodo.4778339
title: Central Government Share in Government Spending on Cultural Activities (European Countries)

description: The ratio of central government spending on cultural activities compared to the total spending on cultural activities (COFOG99 GF809)<br> Based on the Eurostat gov_10a_exp statistical product.
DOI: 10.6084/m9.figshare.8218394
title: Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity

description: Theoretical calculations at the B3LYP/CC-pVDZ level were used to find the IR, Raman, VCD, and various molecular properties of a terphenyl derivative. Experimental and theoretical spectra agree within their respective limits. Partial density of states shows which parts of the molecules have the most important contribution to the FMO. Fluorine, sulfur, oxygen, and nitrogen atoms have practically insignificant contribution to the HOMO. Time dependent DFT calculations were used to study excitations, while natural transition orbitals were used to study the charge transfer in the strongest excitation. The experimentally observed FTIR modes are compared with calculated wavenumbers. Natural bond orbital analysis gives the idea about stability of molecules. MD simulations are used for calculating solubility parameters. Autoxidation and bond dissociation studies indicate stability of the compound. The docked ligands form secure complexes with the receptor methionyl-tRNA synthetase which indicates new anti-protozoan drugs.
DOI: 10.6084/m9.figshare.8218394.v1
title: Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity

description: Theoretical calculations at the B3LYP/CC-pVDZ level were used to find the IR, Raman, VCD, and various molecular properties of a terphenyl derivative. Experimental and theoretical spectra agree within their respective limits. Partial density of states shows which parts of the molecules have the most important contribution to the FMO. Fluorine, sulfur, oxygen, and nitrogen atoms have practically insignificant contribution to the HOMO. Time dependent DFT calculations were used to study excitations, while natural transition orbitals were used to study the charge transfer in the strongest excitation. The experimentally observed FTIR modes are compared with calculated wavenumbers. Natural bond orbital analysis gives the idea about stability of molecules. MD simulations are used for calculating solubility parameters. Autoxidation and bond dissociation studies indicate stability of the compound. The docked ligands form secure complexes with the receptor methionyl-tRNA synthetase which indicates new anti-protozoan drugs.
DOI: 10.5281/zenodo.4758354
title: Joint optimal Allocation of Electric Vehicle Charging Stations and Renewable Energy Sources including CO2 emissions: Study data

description: <strong>Dataset of the paper: </strong>Joint optimal Allocation of Electric Vehicle Charging Stations and Renewable Energy Sources including CO2 emissions, Energy Informatics, 2021 (Presented in EIA 2021) Table 1 shows the operational scenarios, while the data for the substations is shown in Table 2. The demand data for each node is shown in Table 3. The parameters related to RES are shown in Table 4 and Table 5. The PV units have a nominal power capacity of 100 kW and are composed by 40 modules with 2.5 kW each. A maximum of 60 generators of this type can be installed in each node. The CO2 factor emission is defined as 𝜁𝑝𝑣=0.0584 ton/MWh. The candidate nodes for the installation of wind turbines, photovoltaic modules, and EV charging stations, are respectively: Ω𝑤𝑡 = {3, 4, 5, 9, 11, 14, 16, 19}, Ω𝑝𝑣 = {3, 4, 6, 8, 10, 13, 14, 15, 19}, and Ω𝑅 = {3, 6, 8,14, 15}. The power factors for PV and WT units are defined as 0.98 and 0.90, respectively. Table 6 presents the data for the two EV chargers alternatives. Finally, Fig.1 shows the initial system topology. R&D center: http://www.gecad.isep.ipp.pt/ and https://www.feis.unesp.br/#!/lapsee Project website: http://www.gecad.isep.ipp.pt/CENERGETIC/
description: This work has received funding from FEDER funds through the Operational Programme for Competitiveness and Internationalization (COMPETE2020), under Project POCI-01-0145-FEDER- 028983; by National Funds through the FCT Portuguese Foundation for Science and Technology, under Projects PTDC/EEI-EEE/28983/2017(CENERGETIC), CEECIND/02814/2017,and UIDB/000760/2020. The brazillan team (CENERGETIC partners) was supported by the Brazilian institutions Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) - Finance Code 001, CNPq (process 313047/2017-0) and São Paulo Research Foundation (FAPESP), grants 2015/21972-6, 2017/02831-8, 2018/23617-7, and 20018/08008-4 (CENERGETIC research project).
DOI: 10.5281/zenodo.4778368
title: Rutford Ice Stream Distributed Acoustic Sensing Dataset associated with the publication: Distributed Acoustic Sensing (DAS) for natural microseismicity studies: A case study from Antarctica

description: This dataset contains the following files:<br> DAS_line_channels_info.txt - File containing DAS line geometry spatial coordinates.<br> DAS_triangle_channels_info.txt - File containing DAS triangle geometry spatial coordinates.<br> geophones_info.txt - File containing geophone network geometry spatial coordinates.<br> buried_das_noise_period.m - MSEED file containing the DAS seismic data associated with the buried fibre.<br> unburied_das_noise_period.m - MSEED file containing the DAS seismic data associated with the unburied fibre.<br> icequakes_line_run_DAS_geophones_combined.txt - File containing icequake event catalogue for the line geometry deployment using both DAS and geophones for detection.<br> icequakes_line_run_DAS_only.txt - File containing icequake event catalogue for the line geometry deployment using only DAS for detection.<br> icequakes_line_run_geophones_only.txt - File containing icequake event catalogue for the line geometry deployment using only geophones for detection.<br> icequakes_triangle_run_DAS_geophones_combined.txt - File containing icequake event catalogue for the triangle geometry deployment using both DAS and geophones for detection.<br> icequakes_triangle_run_DAS_only.txt - File containing icequake event catalogue for the triangle geometry deployment using only DAS for detection.<br> icequakes_triangle_run_geophones_only.txt - File containing icequake event catalogue for the line geometry deployment using only geophones for detection. Also includes the following event files, containing DAS observations +/- 10 seconds around the event (named by approx. event origin time):<br> das_event_20200114040143.m<br> das_event_20200114040226.m<br> das_event_20200114050208.m<br> das_event_20200117010211.m<br> das_event_20200117010915.m<br> das_event_20200117041807.m
DOI: 10.5281/zenodo.4758353
title: Joint optimal Allocation of Electric Vehicle Charging Stations and Renewable Energy Sources including CO2 emissions: Study data

description: <strong>Dataset of the paper: </strong>Joint optimal Allocation of Electric Vehicle Charging Stations and Renewable Energy Sources including CO2 emissions, Energy Informatics, 2021 (Presented in EIA 2021) Table 1 shows the operational scenarios, while the data for the substations is shown in Table 2. The demand data for each node is shown in Table 3. The parameters related to RES are shown in Table 4 and Table 5. The PV units have a nominal power capacity of 100 kW and are composed by 40 modules with 2.5 kW each. A maximum of 60 generators of this type can be installed in each node. The CO2 factor emission is defined as 𝜁𝑝𝑣=0.0584 ton/MWh. The candidate nodes for the installation of wind turbines, photovoltaic modules, and EV charging stations, are respectively: Ω𝑤𝑡 = {3, 4, 5, 9, 11, 14, 16, 19}, Ω𝑝𝑣 = {3, 4, 6, 8, 10, 13, 14, 15, 19}, and Ω𝑅 = {3, 6, 8,14, 15}. The power factors for PV and WT units are defined as 0.98 and 0.90, respectively. Table 6 presents the data for the two EV chargers alternatives. Finally, Fig.1 shows the initial system topology. R&D center: http://www.gecad.isep.ipp.pt/ and https://www.feis.unesp.br/#!/lapsee Project website: http://www.gecad.isep.ipp.pt/CENERGETIC/
description: This work has received funding from FEDER funds through the Operational Programme for Competitiveness and Internationalization (COMPETE2020), under Project POCI-01-0145-FEDER- 028983; by National Funds through the FCT Portuguese Foundation for Science and Technology, under Projects PTDC/EEI-EEE/28983/2017(CENERGETIC), CEECIND/02814/2017,and UIDB/000760/2020. The brazillan team (CENERGETIC partners) was supported by the Brazilian institutions Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) - Finance Code 001, CNPq (process 313047/2017-0) and São Paulo Research Foundation (FAPESP), grants 2015/21972-6, 2017/02831-8, 2018/23617-7, and 20018/08008-4 (CENERGETIC research project).
DOI: 10.5281/zenodo.4778367
title: Rutford Ice Stream Distributed Acoustic Sensing Dataset associated with the publication: Distributed Acoustic Sensing (DAS) for natural microseismicity studies: A case study from Antarctica

description: This dataset contains the following files:<br> DAS_line_channels_info.txt - File containing DAS line geometry spatial coordinates.<br> DAS_triangle_channels_info.txt - File containing DAS triangle geometry spatial coordinates.<br> geophones_info.txt - File containing geophone network geometry spatial coordinates.<br> buried_das_noise_period.m - MSEED file containing the DAS seismic data associated with the buried fibre.<br> unburied_das_noise_period.m - MSEED file containing the DAS seismic data associated with the unburied fibre.<br> icequakes_line_run_DAS_geophones_combined.txt - File containing icequake event catalogue for the line geometry deployment using both DAS and geophones for detection.<br> icequakes_line_run_DAS_only.txt - File containing icequake event catalogue for the line geometry deployment using only DAS for detection.<br> icequakes_line_run_geophones_only.txt - File containing icequake event catalogue for the line geometry deployment using only geophones for detection.<br> icequakes_triangle_run_DAS_geophones_combined.txt - File containing icequake event catalogue for the triangle geometry deployment using both DAS and geophones for detection.<br> icequakes_triangle_run_DAS_only.txt - File containing icequake event catalogue for the triangle geometry deployment using only DAS for detection.<br> icequakes_triangle_run_geophones_only.txt - File containing icequake event catalogue for the line geometry deployment using only geophones for detection. Also includes the following event files, containing DAS observations +/- 10 seconds around the event (named by approx. event origin time):<br> das_event_20200114040143.m<br> das_event_20200114040226.m<br> das_event_20200114050208.m<br> das_event_20200117010211.m<br> das_event_20200117010915.m<br> das_event_20200117041807.m
DOI: 10.25646/8532
title: Tagesdaten-CSV aus dem DIVI-Intensivregister

description: Die Tagesdaten-CSV entspricht einem Auszug der Daten des DIVI-Intensivregisters. Die Datei enthält eine Aggregation der aktuellsten Meldungen pro Landkreis. Es werden die aktuell gemeldeten Anzahlen der COVID-19 Intensivfälle sowie die gemeldeten intensivmedizinischen Behandlungskapazitäten angezeigt. Die Tagesdaten-CSV liefert dabei ausschließlich einen Blick auf die Daten gemäß dem Stand des betrachteten Tages. Die Daten sind im situationsbedingten Kontext aufbereitet, damit sind verschiedene Tagesdaten-CSVs u.U. nicht direkt miteinander vergleichbar. Die aktuellsten Meldungen werden im gewählten Betrachtungszeitfenster über alle Meldebereiche und Standorte aufsummiert. Weitere Informationen sind zu finden unter https://www.intensivregister.de/#/faq
DOI: 10.5281/zenodo.4777841
title: London - Mixed Layer Height - 2012 - Marylebone Road

description: Mixed Layer height (MLH) determined using the CABAM algorithm from Vaisala CL31 ceilometer located at Marylebone Road (MR) London. Users of this data should cite: 1. Kotthaus S, CSB Grimmond 2018: Atmospheric Boundary Layer Characteristics from Ceilometer Measurements Part 1: A new method to track mixed layer height and classify clouds QJRMS 144(714) Part A, 1525-1538 https://doi.org/10.1002/qj.3299 2. Kotthaus S, CSB Grimmond 2018: Atmospheric boundary layer characteristics from ceilometer measurements, Part 2: Application to London’s Urban Boundary Layer QJRMS 144(714) Part A, 1511-1524 https://doi.org/10.1002/qj.3298 3. This Zendo site To understand the difference between MLH and MH - please read this paper Kotthaus S, CH Halios, JF Barlow, CSB Grimmond 2018: Volume for pollution dispersion: London’s atmospheric boundary layer during ClearfLo observed with two ground-based lidar types Atmospheric Environment 190. 401-414 https://doi.org/10.1016/j.atmosenv.2018.06.042 Site: London, MR - Marylebone Road Instrument: Vaisala Ceilometer Method of analysis: CABAM - Kotthaus and Grimmond (2018) Column 1 - Date and Time - UTC - time ending Column 2 - Mixed Layer Height (m above ground level)
description: {"references": ["Kotthaus S, CSB Grimmond 2018: Atmospheric Boundary Layer Characteristics from Ceilometer Measurements Part 1: A new method to track mixed layer height and classify clouds QJRMS 144(714) Part A, 1525-1538 https://doi.org/10.1002/qj.3299", "Kotthaus S, CSB Grimmond 2018: Atmospheric boundary layer characteristics from ceilometer measurements, Part 2: Application to London's Urban Boundary Layer QJRMS 144(714) Part A, 1511-1524 https://doi.org/10.1002/qj.3298", "Kotthaus S, E O'Connor, C M\u00fcnkel, C Charlton-Perez, CSB Grimmond 2016: Recommendations for processing atmospheric backscatter profiles from Vaisala CL31 Ceilometers Atmos. Meas. Tech., 9, 3769-3791 https://doi.org/10.5194/amt-9-3769-2016", "Kotthaus S, CH Halios, JF Barlow, CSB Grimmond 2018: Volume for pollution dispersion: London's atmospheric boundary layer during ClearfLo observed with two ground-based lidar types Atmospheric Environment 190. 401-414 https://doi.org/10.1016/j.atmosenv.2018.06.042"]}
DOI: 10.5281/zenodo.4777840
title: London - Mixed Layer Height - 2012 - Marylebone Road

description: Mixed Layer height (MLH) determined using the CABAM algorithm from Vaisala CL31 ceilometer located at Marylebone Road (MR) London. Users of this data should cite: 1. Kotthaus S, CSB Grimmond 2018: Atmospheric Boundary Layer Characteristics from Ceilometer Measurements Part 1: A new method to track mixed layer height and classify clouds QJRMS 144(714) Part A, 1525-1538 https://doi.org/10.1002/qj.3299 2. Kotthaus S, CSB Grimmond 2018: Atmospheric boundary layer characteristics from ceilometer measurements, Part 2: Application to London’s Urban Boundary Layer QJRMS 144(714) Part A, 1511-1524 https://doi.org/10.1002/qj.3298 3. This Zendo site To understand the difference between MLH and MH - please read this paper Kotthaus S, CH Halios, JF Barlow, CSB Grimmond 2018: Volume for pollution dispersion: London’s atmospheric boundary layer during ClearfLo observed with two ground-based lidar types Atmospheric Environment 190. 401-414 https://doi.org/10.1016/j.atmosenv.2018.06.042 Site: London, MR - Marylebone Road Instrument: Vaisala Ceilometer Method of analysis: CABAM - Kotthaus and Grimmond (2018) Column 1 - Date and Time - UTC - time ending Column 2 - Mixed Layer Height (m above ground level)
description: {"references": ["Kotthaus S, CSB Grimmond 2018: Atmospheric Boundary Layer Characteristics from Ceilometer Measurements Part 1: A new method to track mixed layer height and classify clouds QJRMS 144(714) Part A, 1525-1538 https://doi.org/10.1002/qj.3299", "Kotthaus S, CSB Grimmond 2018: Atmospheric boundary layer characteristics from ceilometer measurements, Part 2: Application to London's Urban Boundary Layer QJRMS 144(714) Part A, 1511-1524 https://doi.org/10.1002/qj.3298", "Kotthaus S, E O'Connor, C M\u00fcnkel, C Charlton-Perez, CSB Grimmond 2016: Recommendations for processing atmospheric backscatter profiles from Vaisala CL31 Ceilometers Atmos. Meas. Tech., 9, 3769-3791 https://doi.org/10.5194/amt-9-3769-2016", "Kotthaus S, CH Halios, JF Barlow, CSB Grimmond 2018: Volume for pollution dispersion: London's atmospheric boundary layer during ClearfLo observed with two ground-based lidar types Atmospheric Environment 190. 401-414 https://doi.org/10.1016/j.atmosenv.2018.06.042"]}
DOI: 10.6084/m9.figshare.14636499
title: Table S5. Low-Ti gabbroic pluton in Dali, SW China: new evidence for back-arc lithospheric melting inducing the early-stage magmatism of the Emeishan large igneous province

description: Table S5: pMELTs modeling result
DOI: 10.6084/m9.figshare.14636499.v1
title: Table S5. Low-Ti gabbroic pluton in Dali, SW China: new evidence for back-arc lithospheric melting inducing the early-stage magmatism of the Emeishan large igneous province

description: Table S5: pMELTs modeling result
DOI: 10.5281/zenodo.4778444
title: Clumpy coexistence in phytoplankton: The role of functional similarity in community assembly

description: Data used in the paper: <br> Graco-Roza C, Segura AM, Kruk C, Domingos P, Soininen J, Marinho MM (2021) Clumpy coexistence in phytoplankton: The role of functional similarity in community assembly. bioRxiv, 869966, ver. 6 peer-reviewed and recommended by Peer community in Ecology. <strong>https://doi.org/10.1101/869966</strong>
DOI: 10.5281/zenodo.4778443
title: Clumpy coexistence in phytoplankton: The role of functional similarity in community assembly

description: Data used in the paper: <br> Graco-Roza C, Segura AM, Kruk C, Domingos P, Soininen J, Marinho MM (2021) Clumpy coexistence in phytoplankton: The role of functional similarity in community assembly. bioRxiv, 869966, ver. 6 peer-reviewed and recommended by Peer community in Ecology. <strong>https://doi.org/10.1101/869966</strong>
DOI: 10.5281/zenodo.2673209
title: Blue-Action IPSL AMOC 26N reconstruction

description: Reconstruction of the past variability of the AMOC at 26°N using the IPSL-CM6A-LR climate model and a surface nudging of ERSST and Friedman et al (2017) SSS.
DOI: 10.5281/zenodo.2673208
title: Blue-Action IPSL AMOC 26N reconstruction

description: Reconstruction of the past variability of the AMOC at 26°N using the IPSL-CM6A-LR climate model and a surface nudging of ERSST and Friedman et al (2017) SSS.
DOI: 10.6084/m9.figshare.14636964
title: 605 data upload.sav

description: green consumption behavior
DOI: 10.6084/m9.figshare.14635893
title: Suicidal Ideation, Behavior, and Attempt among the Iranian Population Based on the Interpersonal Theory of Suicide

description: Questionnaire includes: Patient Health Questionnaire-2, The Depressive Symptom Index-Suicidality Subscale (DSI-SS), Interpersonal Needs Questionnaire (IPTS), Suicide Capacity Scale-3 (SCS-3), Suicide attempt:, Adverse childhood experiences (ACEs) , General Anxiety Disorder Questionnaire, The Suicide Behaviors Questionnaire- Revised (SBQ-R).
DOI: 10.5281/zenodo.4777581
title: Dataset of the editing results obtained for a collection of T1 SPL KO N tabacum cv. K326 plants generated with CRISPR/Cas9

description: This dataset contains the editing results obtained for a collection of 29 T1 SPL KO N tabacum cv. K326 plants generated with CRISPR/Cas9 described at https://www.biorxiv.org/content/10.1101/2020.10.06.327841v1 The folder includes the following information: - All raw chromatograms as .ab1 files<br> - The Excel spreadsheets provided as input along with the chromatograms to Synthego for ICE analysis (https://ice.synthego.com/). <br> - The editing efficiency results obtained with Synthego