cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17367709
title: A Hybrid Dataset for Studying Human Trust Dynamics in Sequential Human-Robot Collaboration

description: Version 1.1 Update Notes





Modality Field Alignment: The modality field has been updated to ensure full consistency with the terminology and classification used in the corresponding research paper.




Floating-point Precision Refinement: Addressed an issue in the previous version where certain numerical fields displayed excessive decimal places. This was a technical artifact arising from the data serialization process (floating-point precision representation). We have now applied consistent rounding to these values to improve readability and conform to the data's physical significance, without altering the underlying measurement accuracy.



This dataset, A Dataset for Trust Dynamics in Human–Robot Collaboration, provides multi-modal recordings and annotations of human trust evolution during sequential collaborative tasks. The data were collected through a unified experimental framework combining three modalities: (1) virtual human-in-the-loop experiments in VR environments, (2) large language model (LLM)–based human simulation, and (3) real-world quadruped robot collaboration experiments.

Each trial captures the temporal evolution of human trust alongside task state, observations, robot recommendations, human decisions, and rewards, forming a complete trajectory of trust dynamics. The dataset includes 10 sequential subtasks per trial.

Key variables include:





real_state — true environment state per timestep.




observation — human observation under uncertainty.




trust — normalized human trust value .




robot_action — decisions made by robot.




human_action — decisions made by human.




reward — task feedback.



The dataset is designed for research in trust prediction, human–robot collaboration modeling, and trust-aware reinforcement learning.All data are anonymized and formatted as JSON and CSV files for easy processing. A detailed README and schema description are included in the release package.

Usage Notes:Researchers are encouraged to use this dataset for model development, benchmarking, and evaluation of trust-aware AI systems. Please cite this dataset as indicated below when used in publications.
DOI: 10.18112/openneuro.ds006803.v1.1.0
title: NeuroTechs Dataset for Stem Skills
DOI: 10.15468/dl.yukcqg
title: Occurrence Download

description: A dataset containing 38686 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Helminthostachys zeylanica, Ophioglossum reticulatum, Lindsaea ensifolia, Histiopteris incisa, Nephrolepis hirsutula, Xanthocyparis nootkatensis, Cupressus cashmeriana, Cupressus duclouxiana, Cupressus funebris, Cupressus chengiana)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 38686 records from 454 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011940-260120142942310/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15125/bath-01644
title: Dataset for "Basal Metabolic Requirements, Biomarkers of Cardiometabolic Health, and Anthropometric Measures of Obesity in Women and Men With Restricted Growth Conditions"

description: Data included are: participant age, height, body mass, waist and hip circumference, sagittal abdominal diameter, resting metabolic rate, and blood plasma glucose, insulin, triacylglycerol, total cholesterol, high-density lipoprotein-cholesterol, c-reactive protein, leptin and thyroxine concentrations.
description: Please see the associated paper and README file.
DOI: 10.6084/m9.figshare.28545849
title: The exact tunnelling splitting of malonaldehyde from symmetrized path-integral molecular dynamics

description: A recently proposed path-integral molecular dynamics method is applied to compute the tunnelling splitting of malonaldehyde. The approach, which is based on symmetrised partition functions, rigorously projects out the ground rotational state and is formally exact for a given potential energy surface (PES). We obtain the result of 21.1±0.1cm−1, which can be compared with previous calculations on the same PES, including diffusion Monte Carlo (21.0±0.4cm−1) and a grid-based wavefunction method (21.7±0.3cm−1), as well as with experiment (21.6cm−1). This resolves the discrepancies of previous PIMD studies (19.3±0.2cm−1), which we find to be contaminated by contributions from higher rotational states. Our work demonstrates the accuracy that can be achieved from path-integral methods in polyatomic molecules and sets the stage for exact tunnelling-splitting calculations in even larger systems out of the range of traditional methods.
DOI: 10.6084/m9.figshare.28545849.v1
title: The exact tunnelling splitting of malonaldehyde from symmetrized path-integral molecular dynamics

description: A recently proposed path-integral molecular dynamics method is applied to compute the tunnelling splitting of malonaldehyde. The approach, which is based on symmetrised partition functions, rigorously projects out the ground rotational state and is formally exact for a given potential energy surface (PES). We obtain the result of 21.1±0.1cm−1, which can be compared with previous calculations on the same PES, including diffusion Monte Carlo (21.0±0.4cm−1) and a grid-based wavefunction method (21.7±0.3cm−1), as well as with experiment (21.6cm−1). This resolves the discrepancies of previous PIMD studies (19.3±0.2cm−1), which we find to be contaminated by contributions from higher rotational states. Our work demonstrates the accuracy that can be achieved from path-integral methods in polyatomic molecules and sets the stage for exact tunnelling-splitting calculations in even larger systems out of the range of traditional methods.
DOI: 10.6084/m9.figshare.27986796
title: Effect of doping on suppression of Coulomb explosion in dicationic noble gas clusters

description: Dicationic noble gas clusters undergo disintegration due to the repulsive force between charged ions, known as Coulomb explosion (CE). However, beyond a certain size limit, the attractive forces suppress the Coulombic repulsion, enabling the clusters to stabilise. We explored the potential energy surface (PES), which incorporates electrostatic interactions (including Coulombic and induced dipole) and the Lennard-Jones potential, using parallel tempering to determine the cutoff limit for suppressing Coulomb explosions (CE) in both pure and doped noble gas clusters. The influence of both homogeneous (i.e. both charge on two bigger atoms) and heterogeneous charge distributions (i.e. two units of charge being centred on one large and one smaller atom) is evaluated for doping applications. The simulations reveal that single ion ejection is the major dissociation pathway below the cutoff limit. Additionally, the cutoff limit smoothly decreases with gradual doping of heavier atoms in both types of charge distribution.
DOI: 10.6084/m9.figshare.27986796.v1
title: Effect of doping on suppression of Coulomb explosion in dicationic noble gas clusters

description: Dicationic noble gas clusters undergo disintegration due to the repulsive force between charged ions, known as Coulomb explosion (CE). However, beyond a certain size limit, the attractive forces suppress the Coulombic repulsion, enabling the clusters to stabilise. We explored the potential energy surface (PES), which incorporates electrostatic interactions (including Coulombic and induced dipole) and the Lennard-Jones potential, using parallel tempering to determine the cutoff limit for suppressing Coulomb explosions (CE) in both pure and doped noble gas clusters. The influence of both homogeneous (i.e. both charge on two bigger atoms) and heterogeneous charge distributions (i.e. two units of charge being centred on one large and one smaller atom) is evaluated for doping applications. The simulations reveal that single ion ejection is the major dissociation pathway below the cutoff limit. Additionally, the cutoff limit smoothly decreases with gradual doping of heavier atoms in both types of charge distribution.
DOI: 10.15468/dl.9wt7zk
title: Occurrence Download

description: A dataset containing 14711 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Adinetidae, Brachionidae, Gastropodidae, Dicranophoridae, Asplanchnidae, Euchlanidae, Proalidae, Notommatidae, Philodinidae, Collothecidae, Lepadellidae, Conochilidae, Trichocercidae, Epiphanidae, Trochosphaeridae, Flosculariidae, Habrotrochidae, Hexarthridae, Ituridae, Lecanidae, Lindiidae, Mytilinidae, Trichotriidae, Microcodidae, Philodinavidae, Synchaetidae, Testudinellidae, Scaridiidae, Tetrasiphonidae, Centropagidae, Diaptomidae, Cyclopidae, Halicyclopidae, Lernaeidae, Canthocamptidae, Ameiridae, Laophontidae, Phyllognathopodidae, Miraciidae, Ergasilidae, Daphniidae, Moinidae, Bosminidae, Chydoridae, Macrothricidae, Ilyocryptidae, Neothricidae)",
 "Geometry POLYGON ((-181.131592 -37.12775, -187.78141 -33.078885, -189.068184 -33.987495, -186.411552 -37.925243, -192.774353 -44.251839, -195.387383 -46.345032, -192.379532 -48.31083, -188.062592 -45.989329, -183.377609 -41.69727, -180.416107 -38.542795, -181.131592 -37.12775))"
 ]
}

 The dataset includes 14711 records from 34 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011946-260120142942310/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jqw3v7
title: Occurrence Download

description: A dataset containing 137 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "Geometry POLYGON((105 20,170 20,170 70,105 70,105 20))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Potamogeton praelongus"
 ]
}

 The dataset includes 137 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011947-260120142942310/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.27854609
title: A robust dipole moment of carbon monoxide (CO) is a permanent puzzle for both spectroscopic and <i>ab initio</i> studies

description: The asymptotically correct semi-empirical dipole moment function (DMF) for the ground X1Σ+ state of the CO molecule was redetermined in an analytical form for the entire range of interatomic distances r∈[0,+∞] by a global least-squared fitting both experimental intensities and <i>ab initio</i> data. The region r∈[0.8,1.9] Å  that is governed exclusively by the empirical data was broadened by adding experimental relative intensity ratios measured in the emission from high vibrational levels <i>v</i>. Absolute absorption intensities recently obtained for very high 7-0 overtone and accompanied sub-percent measurements for 3-0 band were also included in the fitting procedure. The present DMF reproduces a vast majority of the experimental intensities up to v≤38 within accuracy of measurements, except ‘abnormally’ sensitive 5-0 band, and systematically overestimates the most previous <i>ab initio</i> and semi-empirical functions at r≥1.5 Å . Possible reasons of the observed discrepancies are throughout discussed. The resulting DMF can be used, along with mass-invariant interatomic potential, to upgrade rovibrational line lists for any isotopologues of the CO molecule up to the dissociation threshold. The corresponding FORTRAN subroutine is provided.
DOI: 10.6084/m9.figshare.27854609.v1
title: A robust dipole moment of carbon monoxide (CO) is a permanent puzzle for both spectroscopic and <i>ab initio</i> studies

description: The asymptotically correct semi-empirical dipole moment function (DMF) for the ground X1Σ+ state of the CO molecule was redetermined in an analytical form for the entire range of interatomic distances r∈[0,+∞] by a global least-squared fitting both experimental intensities and <i>ab initio</i> data. The region r∈[0.8,1.9] Å  that is governed exclusively by the empirical data was broadened by adding experimental relative intensity ratios measured in the emission from high vibrational levels <i>v</i>. Absolute absorption intensities recently obtained for very high 7-0 overtone and accompanied sub-percent measurements for 3-0 band were also included in the fitting procedure. The present DMF reproduces a vast majority of the experimental intensities up to v≤38 within accuracy of measurements, except ‘abnormally’ sensitive 5-0 band, and systematically overestimates the most previous <i>ab initio</i> and semi-empirical functions at r≥1.5 Å . Possible reasons of the observed discrepancies are throughout discussed. The resulting DMF can be used, along with mass-invariant interatomic potential, to upgrade rovibrational line lists for any isotopologues of the CO molecule up to the dissociation threshold. The corresponding FORTRAN subroutine is provided.
DOI: 10.6084/m9.figshare.28723571
title: Molecular dynamics simulation study on the transport properties of the supercritical carbon dioxide and alkanes mixture systems

description: The TraPPE model for carbon dioxide and the TraPPE-UA model for alkanes are used to analyze the pressure, viscosity, and thermal conductivity of supercritical carbon dioxide/alkane mixtures. Simulations are conducted on three binary mixtures of supercritical carbon dioxide with methane, ethane, and propane, having composition ratios of 0.25, 0.5, and 0.75, respectively. These simulations cover a temperature range from 400 to 600 K and pressures ranging from 5 to 80 MPa. The results for pressure are influenced by several factors, including the alkane mole fraction, density, and temperature. The viscosity results for the mixtures demonstrate a high degree of accuracy, with most state points showing relative deviations below 10% compared to the NIST data. However, the simulations of thermal conductivity reveal noticeable uncertainties, underscoring the need for refinements in the potential models to improve prediction accuracy. Notably, the equilibrium molecular dynamics method often yields higher thermal conductivity values at lower pressures compared to the non-equilibrium method. This difference is attributed to variations in heat transfer mechanisms. The discrepancy indicates that the adjustments in the Green-Kubo relations, specifically the convection terms, are necessary to enhance accuracy.
DOI: 10.6084/m9.figshare.28723571.v1
title: Molecular dynamics simulation study on the transport properties of the supercritical carbon dioxide and alkanes mixture systems

description: The TraPPE model for carbon dioxide and the TraPPE-UA model for alkanes are used to analyze the pressure, viscosity, and thermal conductivity of supercritical carbon dioxide/alkane mixtures. Simulations are conducted on three binary mixtures of supercritical carbon dioxide with methane, ethane, and propane, having composition ratios of 0.25, 0.5, and 0.75, respectively. These simulations cover a temperature range from 400 to 600 K and pressures ranging from 5 to 80 MPa. The results for pressure are influenced by several factors, including the alkane mole fraction, density, and temperature. The viscosity results for the mixtures demonstrate a high degree of accuracy, with most state points showing relative deviations below 10% compared to the NIST data. However, the simulations of thermal conductivity reveal noticeable uncertainties, underscoring the need for refinements in the potential models to improve prediction accuracy. Notably, the equilibrium molecular dynamics method often yields higher thermal conductivity values at lower pressures compared to the non-equilibrium method. This difference is attributed to variations in heat transfer mechanisms. The discrepancy indicates that the adjustments in the Green-Kubo relations, specifically the convection terms, are necessary to enhance accuracy.
DOI: 10.6084/m9.figshare.27187896
title: Quantitative structure-property relationship of glass transition temperatures for organic compounds

description: The glass transition temperatures (<i>T</i><sub>g</sub>s) of materials used in the manufacture of organic light-emitting diodes (OLEDs) determine their thermal stability. Three Dragon descriptors, TPC, RBF and TDB04s, were adopted to develop quantitative structure-property relationships (QSPR) for the prediction of the <i>T</i><sub>g</sub>s of 66 compounds (Data Set I) for OLED application, by applying random forest (RF) and support vector machine (SVM). The RF Model A, based on a training set (44 compounds), was validated with a test set (22 compounds). The RF Model A possesses a coefficient of determination <i>R</i><sup>2</sup> of 0.942 and a root mean square (rms) error of 10.750 K for the training set and <i>R</i><sup>2</sup> of 0.909 and rms error of 11.102 K for the test set, which are more accurate than the results from the SVM model. The RF Model A was further validated with 63 OLED molecules (Data Set II). Moreover, the three Dragon descriptors (TPC, RBF and TDB04s) were used to build another <i>T</i><sub>g</sub> QSPR model (named RF Model B) for a large dataset of 1934 OLED molecules (Data Set III), which achieved rms errors of 16.79 K for Data Set III, 22.89 K for Data Set I and 20.17 K for Data Set II.
DOI: 10.6084/m9.figshare.27187896.v1
title: Quantitative structure-property relationship of glass transition temperatures for organic compounds

description: The glass transition temperatures (<i>T</i><sub>g</sub>s) of materials used in the manufacture of organic light-emitting diodes (OLEDs) determine their thermal stability. Three Dragon descriptors, TPC, RBF and TDB04s, were adopted to develop quantitative structure-property relationships (QSPR) for the prediction of the <i>T</i><sub>g</sub>s of 66 compounds (Data Set I) for OLED application, by applying random forest (RF) and support vector machine (SVM). The RF Model A, based on a training set (44 compounds), was validated with a test set (22 compounds). The RF Model A possesses a coefficient of determination <i>R</i><sup>2</sup> of 0.942 and a root mean square (rms) error of 10.750 K for the training set and <i>R</i><sup>2</sup> of 0.909 and rms error of 11.102 K for the test set, which are more accurate than the results from the SVM model. The RF Model A was further validated with 63 OLED molecules (Data Set II). Moreover, the three Dragon descriptors (TPC, RBF and TDB04s) were used to build another <i>T</i><sub>g</sub> QSPR model (named RF Model B) for a large dataset of 1934 OLED molecules (Data Set III), which achieved rms errors of 16.79 K for Data Set III, 22.89 K for Data Set I and 20.17 K for Data Set II.
DOI: 10.6084/m9.figshare.28210430
title: Synthesis, investigation of the crystal structure, DFT and <i>in silico</i> medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold

description: Cancer is now regarded as one of the leading causes of death for people worldwide. Here, we have reported the synthesis of a new dihydroquinazoline derivative namely, 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(((4-oxo-3,4-dihydro-quinazolin-2-yl)methyl)thio)nicotinonitrile (<b>4</b>). Its structure was characterised by IR and NMR and confirmed by XRD analysis. In the molecule (<b>4</b>), the dihydroquinazoline moiety is planar. The acetyl and phenyl substituents on the pyridine ring are rotated out of its plane to minimise steric interactions. In the crystal, a layered structure is formed by N—H···O, C—H···O, and C—H···N hydrogen bonds and π-stacking interactions. The large gap between the highest and lowest molecular orbitals indicates high stability. Moreover, the synthesised nicotinonitrile-substituted quinazolinone was screened for medicinal characteristics and drug-likeness estimates. The synthetic ligand was docked with three enzymes, including HER2 (PDB ID: 3WSQ), EGFR (PDB ID: 5WB7), and the extracellular domain of Tdp enzyme (PDB ID: 6N0D), where binding affinities of −8.02, −6.88, and −6.67 Kcal/mol, binding efficiencies of −0.24, −0.21, and −0.20 Kcal/mol and the inhibition constants 1.31, 9.07, and 12.84 µM against the target substrates Tdp1, EGFR, and HER2 protein were found, respectively. Molecular dynamics simulations validated the stability of the docked complexes.
DOI: 10.6084/m9.figshare.28210430.v1
title: Synthesis, investigation of the crystal structure, DFT and <i>in silico</i> medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold

description: Cancer is now regarded as one of the leading causes of death for people worldwide. Here, we have reported the synthesis of a new dihydroquinazoline derivative namely, 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(((4-oxo-3,4-dihydro-quinazolin-2-yl)methyl)thio)nicotinonitrile (<b>4</b>). Its structure was characterised by IR and NMR and confirmed by XRD analysis. In the molecule (<b>4</b>), the dihydroquinazoline moiety is planar. The acetyl and phenyl substituents on the pyridine ring are rotated out of its plane to minimise steric interactions. In the crystal, a layered structure is formed by N—H···O, C—H···O, and C—H···N hydrogen bonds and π-stacking interactions. The large gap between the highest and lowest molecular orbitals indicates high stability. Moreover, the synthesised nicotinonitrile-substituted quinazolinone was screened for medicinal characteristics and drug-likeness estimates. The synthetic ligand was docked with three enzymes, including HER2 (PDB ID: 3WSQ), EGFR (PDB ID: 5WB7), and the extracellular domain of Tdp enzyme (PDB ID: 6N0D), where binding affinities of −8.02, −6.88, and −6.67 Kcal/mol, binding efficiencies of −0.24, −0.21, and −0.20 Kcal/mol and the inhibition constants 1.31, 9.07, and 12.84 µM against the target substrates Tdp1, EGFR, and HER2 protein were found, respectively. Molecular dynamics simulations validated the stability of the docked complexes.
DOI: 10.6084/m9.figshare.28427873
title: Conformational analyses of Xanthan gum polymer: experimental, molecular dynamics and quantum mechanical studies

description: The effect of temperature on the conformational behaviour of xanthan gum polymer in an aqueous solution (XG <sub>(aq)</sub>) was investigated. Viscosity values of XG <sub>(aq)</sub> were measured in the temperature range of 20–60°C. Traditionally, density and concentration have similar nature. However, conformational changes of polymers in aqueous solutions may lead to alteration of density values while such structural changes do not alter concentrations. The plots of density values versus concentrations reveal abnormal behaviours of XG <sub>(aq)</sub> at 35–60°C, which may be attributed to the conformational changes. The interactions of XG <sub>(aq)</sub> with human serum albumin (HSA) protein were explored via fluorescence studies. The rate of change of the Stern–Volmer constant as well as bonding parameters demonstrates a turning point at 37°C. Molecular dynamics (MD) simulations of XG <sub>(aq)</sub> were performed after equilibrium and at the last 60 ns. Three different conformational variables, namely at the backbone of β-1,4-D-glucopyranose glucan linkage, at the side chain of mannose (β-1,4) linkage and at the side chain of glucuronic acid (β-1,2) linkage were defined. Density functional theory (DFT) studies verified the existence of intra- and intermolecular interactions. The combination of xanthan gum polymer with metformin as an anti-diabetic drug has the most stability at normal body temperature.