cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17106019
title: Quantum-mechanical datasets for "Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction"

description: Here, you can access the quantum-mechanical datasets from TDCommons-LD50 and the MoleculeNet benchmarks that we used to validate the “QUantum Electronic Descriptor” (QUED) framework.

ABSTRACT

Machine learning (ML) approaches have drastically advanced the exploration of structure-property and property-property relationships in computer-aided drug discovery. A central challenge in this field is the identification of molecular descriptors that can effectively capture both geometric- and electronic structure-derived features, enabling the development of reliable and interpretable predictive models. While numerous descriptors focusing solely on structural characteristics have been recently proposed, improvements in model accuracy often come at the cost of increased computational demands, thereby restricting their practical applicability. To address this challenge, we introduce the “QUantum Electronic Descriptor” (QUED) framework, which integrates both structural and electronic data of molecules to develop ML regression models for property prediction. In doing so, a quantum-mechanical (QM) descriptor is derived from molecular and atomic properties computed using the semi-empirical density functional tight-binding (DFTB) method, which allows for efficient modelling of both small and large drug-like molecules. This descriptor is combined with inexpensive geometric descriptors--capturing two-body and three-body interatomic interactions--to form comprehensive molecular representations used to train Kernel Ridge Regression and XGBoost models. As a proof of concept, we validate QUED using the QM7-X dataset, which comprises equilibrium and non-equilibrium conformations of small drug-like molecules, demonstrating that incorporating electronic structure data notably enhances the accuracy of ML models for predicting physicochemical properties. For biological endpoints, we find that QM properties provide some predictive value for toxicity and lipophilicity prediction, as assessed using the TDCommons-LD50 and the MoleculeNet benchmark datasets. Moreover, a SHapley Additive exPlanations (SHAP) analysis of the toxicity and lipophilicity predictive models reveals that molecular orbital energies and DFTB energy components are among the most influential electronic features. Hence, our work underscores the importance of incorporating QM descriptors to enhance both the accuracy and interpretability of ML models for predicting multiple properties relevant to pharmaceutical and biological applications.

PREPRINT

https://chemrxiv.org/engage/chemrxiv/article-details/68c61dd73e708a7649eb1250

CODE and MODELS:

The main code, the trained regression models, and additional scripts used in this work are available at https://github.com/lmedranos/QUED.
DOI: 10.15468/dl.knhwq6
title: Occurrence Download

description: A dataset containing 45 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "OccurrenceStatus is Present",
 "TaxonKey is Peltogyne catingae glabra"
 ]
}

 The dataset includes 45 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000968-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/977rcp
title: Records of rare biodiversity of Ukraine

description: The dataset consists of records of protected animal, plant and fungi species published in "Records of rare biodiversity of Ukraine. – Kyiv ; Chernivtsi : Druk Art, 2024. – 472 p. (Series: «Conservation Biology in Ukraine». Iss. 38)."
DOI: 10.5281/zenodo.17392949
title: Supplementary Data for "Simulation of the Periodontal Ligament in Dental Materials Research: A CAD/CAM-Based Method for PDL Modeling and a Scoping Review"

description: This repository contains supplementary data associated with the experimental part of the study.

The files include raw measurement data from Periotest calibration and functional testing, as well as STL design files of the CAD/CAM model components (tooth, socket, and positioning device).

All data are provided for reproducibility and to support future research on standardized PDL-simulation models.

 

⸻

 

File List

 

1. Periotest_Calibration_Raw_Data.xlsx

Contains raw Periotest measurement data used to establish the calibration curve (PDL thickness vs. PTV).

Columns include specimen ID, measurement direction (buccal, palatal, mesial, distal, vertical), and PTV values for each tested PDL thickness.

 

2. Periotest_Study_Group_Raw_Data.xlsx

Contains Periotest results obtained from the experimental model described in the article.

Data correspond to horizontal and vertical directions used in statistical analysis and functional validation.

 

3. CAD_File_Tooth_Model.stl

3D model of the single-rooted maxillary premolar replica used in the experiment.

 

4. CAD_File_Socket.stl

3D model of the PMMA socket representing the alveolar bone cavity with the designed PDL space.

 

5. CAD_File_Positioner.stl

3D-printed positioning device used to standardize the alignment and insertion depth of the tooth model during PDL simulation and assembly.

 

⸻

 

Usage Notes

• The CAD/STL files can be opened and edited in standard 3D design software (e.g., Autodesk Fusion 360, Meshmixer, Blender).

• Periotest data are formatted for import into spreadsheet software (e.g., Excel, Origin, R).

• Calibration data correspond to Figure 2 (“Calibration curve: PDL thickness vs. PTV”).

• All files are released for academic and non-commercial research use under a CC BY-NC 4.0 license.
DOI: 10.5281/zenodo.17392948
title: Supplementary Data for "Simulation of the Periodontal Ligament in Dental Materials Research: A CAD/CAM-Based Method for PDL Modeling and a Scoping Review"

description: This repository contains supplementary data associated with the experimental part of the study.

The files include raw measurement data from Periotest calibration and functional testing, as well as STL design files of the CAD/CAM model components (tooth, socket, and positioning device).

All data are provided for reproducibility and to support future research on standardized PDL-simulation models.

 

⸻

 

File List

 

1. Periotest_Calibration_Raw_Data.xlsx

Contains raw Periotest measurement data used to establish the calibration curve (PDL thickness vs. PTV).

Columns include specimen ID, measurement direction (buccal, palatal, mesial, distal, vertical), and PTV values for each tested PDL thickness.

 

2. Periotest_Study_Group_Raw_Data.xlsx

Contains Periotest results obtained from the experimental model described in the article.

Data correspond to horizontal and vertical directions used in statistical analysis and functional validation.

 

3. CAD_File_Tooth_Model.stl

3D model of the single-rooted maxillary premolar replica used in the experiment.

 

4. CAD_File_Socket.stl

3D model of the PMMA socket representing the alveolar bone cavity with the designed PDL space.

 

5. CAD_File_Positioner.stl

3D-printed positioning device used to standardize the alignment and insertion depth of the tooth model during PDL simulation and assembly.

 

⸻

 

Usage Notes

• The CAD/STL files can be opened and edited in standard 3D design software (e.g., Autodesk Fusion 360, Meshmixer, Blender).

• Periotest data are formatted for import into spreadsheet software (e.g., Excel, Origin, R).

• Calibration data correspond to Figure 2 (“Calibration curve: PDL thickness vs. PTV”).

• All files are released for academic and non-commercial research use under a CC BY-NC 4.0 license.
DOI: 10.15468/dl.ax2rue
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Thrixopelma cyaneolum"
 ]
}

 The dataset includes 5 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000969-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.w2qx9t
title: Occurrence Download

description: A dataset containing 719777 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((4.77528 45.79856,4.65251 45.6924,4.50038 45.58603,4.32957 45.53184,4.1988 45.46263,4.21481 45.41019,4.36694 45.39895,4.5591 45.41206,4.61248 45.42892,4.69521 45.48134,4.74592 45.51501,4.82332 45.57109,4.83558 45.64943,4.87561 45.72029,4.88895 45.80035,4.77528 45.79856))",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 719777 records from 740 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000961-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jxr43d
title: Occurrence Download

description: A dataset containing 36 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Greece",
 "OccurrenceStatus is Present",
 "TaxonKey is Acomys minous"
 ]
}

 The dataset includes 36 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000970-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17448577
title: Decoding the "bouba-kiki" effect in early visual cortex
DOI: 10.5281/zenodo.17448576
title: Decoding the "bouba-kiki" effect in early visual cortex
DOI: 10.15468/dl.crmnym
title: Occurrence Download

description: A dataset containing 716 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Syntrichia robusta"
 ]
}

 The dataset includes 716 records from 40 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000971-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bgs4jw
title: Occurrence Download

description: A dataset containing 2132 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Bischofia javanica",
 "Year 1981-2022"
 ]
}

 The dataset includes 2132 records from 84 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000972-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cnzxh7
title: Occurrence Download

description: A dataset containing 266 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is South America",
 "TaxonKey is Theraphosa blondi"
 ]
}

 The dataset includes 266 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000973-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rhz8bc
title: Occurrence Download

description: A dataset containing 76 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Lasiosiphon macropetalus"
 ]
}

 The dataset includes 76 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000974-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34740/kaggle/dsv/13509159
title: Peer-to-Peer Boliviano (BOB) Exchange Data
DOI: 10.15468/dl.n73k3a
title: Occurrence Download

description: A dataset containing 566 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Pinus massoniana",
 "Year 1981-2022"
 ]
}

 The dataset includes 566 records from 44 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000975-251025141854904/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.30069139
title: Tenotomy of Gluteus Medium and Gluteus Minimus Leads to Dysplasia of the Hip

description: Atrophy of the gluteus medius and gluteus minimus has been reported in patients with developmental dysplasia of the hip (DDH). We aimed to investigate whether atrophy of the gluteus medius and gluteus minimus is associated with DDH.
DOI: 10.6084/m9.figshare.30069139.v1
title: Tenotomy of Gluteus Medium and Gluteus Minimus Leads to Dysplasia of the Hip

description: Atrophy of the gluteus medius and gluteus minimus has been reported in patients with developmental dysplasia of the hip (DDH). We aimed to investigate whether atrophy of the gluteus medius and gluteus minimus is associated with DDH.
DOI: 10.15468/dl.c4a678
title: Occurrence Download

description: A dataset containing 13 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Theraphosa apophysis"
 ]
}

 The dataset includes 13 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000976-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7v45ba
title: Occurrence Download

description: A dataset containing 688 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Schima superba",
 "Year 1981-2022"
 ]
}

 The dataset includes 688 records from 30 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000977-251025141854904/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.30449267
title: Data for “Nonstationary response evolutionary mechanisms of aggregate binding agents in Quaternary red soils during 400 years of cultivation”

description: Contents of soil organic matter, poorly crystalline iron, crystalline iron and aggregate in Quaternary red soils under different cultivation times
DOI: 10.6084/m9.figshare.30449267.v1
title: Data for “Nonstationary response evolutionary mechanisms of aggregate binding agents in Quaternary red soils during 400 years of cultivation”

description: Contents of soil organic matter, poorly crystalline iron, crystalline iron and aggregate in Quaternary red soils under different cultivation times
DOI: 10.5281/zenodo.17448970
title: The Relationship between Guilty and Advantageous Inequity Aversion for Left-behind Children: The Role of Empathy
DOI: 10.5281/zenodo.17448971
title: The Relationship between Guilty and Advantageous Inequity Aversion for Left-behind Children: The Role of Empathy
DOI: 10.5281/zenodo.17407598
title: From "Quantity Expansion" to "Quality Enhancement": Evaluating The Effectiveness of China's Protected Areas in Protecting Ecological Quality(DataSet)

description: Data Sources, Detailed Citation Information:

Land use/land cover data for the period 1990–2020 (Xu et al., 2018; https://doi.org/10.12078/2018070201) were obtained from the Resource and Environmental Science Data Platform (https://www.resdc.cn/). Population distribution data for the period 1990–2020 (Xu et al., 2017; https://doi.org/10.12078/2017121101) were obtained from the Resource and Environmental Science Data Platform (https://www.resdc.cn/). Night-time light data for the period 1990–2020 (Wu et al., 2021; https://doi.org/10.12041/geodata.54416522887785.ver2.db) were obtained from the National Earth System Science Data Centre (https://www.geodata.cn/). Leaf Area Index, Gross Primary Productivity , Fractional Vegetation Cover for the period 2000–2020 were obtained from the National Earth System Science Data Centre (https://www.geodata.cn/). Potential Evapotranspiration (Peng et al., 2019; https://doi.org/10.11866/db.loess.2021.001), Monthly Precipitation and Annual Precipitation for the period 2000–2020 (Peng et al., 2019; https://doi.org/10.12041/geodata.192891852410344.ver1.db) were obtained from the National Earth System Science Data Centre (https://www.geodata.cn/). Digital Elevation Model (DEM) data were obtained from the Geospatial Data Cloud Platform (https://www.gscloud.cn/). Soil Properties, Maximum Rooting Depth in Soil, and Available Water for Vegetation were derived from the Harmonized World Soil Database Version 1.2 (HWSD V1.2) (Fischer et al., 2008; https://doi.org/10.12072/ncdc.nieer.db2701.2023). Protected area boundary data were obtained from the Resource and Environmental Science Data Platform (https://www.resdc.cn/) and refined through the Geospatial Remote Sensing Ecological Network Platform (http://www.gisrs.cn/).

The software used in this study includes ArcGIS 10.7 (ESRI, 2019; https://www.arcgis.net.cn/) and InVEST 3.15.1 (Natural Capital Project, 2025; https://naturalcapitalproject.stanford.edu/), both available from their official websites.
DOI: 10.5281/zenodo.17407599
title: From "Quantity Expansion" to "Quality Enhancement": Evaluating The Effectiveness of China's Protected Areas in Protecting Ecological Quality(DataSet)

description: Data Sources, Detailed Citation Information:

Land use/land cover data for the period 1990–2020 (Xu et al., 2018; https://doi.org/10.12078/2018070201) were obtained from the Resource and Environmental Science Data Platform (https://www.resdc.cn/). Population distribution data for the period 1990–2020 (Xu et al., 2017; https://doi.org/10.12078/2017121101) were obtained from the Resource and Environmental Science Data Platform (https://www.resdc.cn/). Night-time light data for the period 1990–2020 (Wu et al., 2021; https://doi.org/10.12041/geodata.54416522887785.ver2.db) were obtained from the National Earth System Science Data Centre (https://www.geodata.cn/). Leaf Area Index, Gross Primary Productivity , Fractional Vegetation Cover for the period 2000–2020 were obtained from the National Earth System Science Data Centre (https://www.geodata.cn/). Potential Evapotranspiration (Peng et al., 2019; https://doi.org/10.11866/db.loess.2021.001), Monthly Precipitation and Annual Precipitation for the period 2000–2020 (Peng et al., 2019; https://doi.org/10.12041/geodata.192891852410344.ver1.db) were obtained from the National Earth System Science Data Centre (https://www.geodata.cn/). Digital Elevation Model (DEM) data were obtained from the Geospatial Data Cloud Platform (https://www.gscloud.cn/). Soil Properties, Maximum Rooting Depth in Soil, and Available Water for Vegetation were derived from the Harmonized World Soil Database Version 1.2 (HWSD V1.2) (Fischer et al., 2008; https://doi.org/10.12072/ncdc.nieer.db2701.2023). Protected area boundary data were obtained from the Resource and Environmental Science Data Platform (https://www.resdc.cn/) and refined through the Geospatial Remote Sensing Ecological Network Platform (http://www.gisrs.cn/).

The software used in this study includes ArcGIS 10.7 (ESRI, 2019; https://www.arcgis.net.cn/) and InVEST 3.15.1 (Natural Capital Project, 2025; https://naturalcapitalproject.stanford.edu/), both available from their official websites.
DOI: 10.15468/dl.n7dckp
title: Occurrence Download

description: A dataset containing 5888 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "OccurrenceStatus is Present",
 "TaxonKey is Palicourea",
 "Year 2020-2025"
 ]
}

 The dataset includes 5888 records from 141 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000979-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xn4xet
title: Occurrence Download

description: A dataset containing 15876 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Samanea saman",
 "Year 1981-2022"
 ]
}

 The dataset includes 15876 records from 304 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000978-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.53mhkk
title: Occurrence Download

description: A dataset containing 116086 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bidens frondosa L."
 ]
}

 The dataset includes 116086 records from 1299 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006688-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.59zwa8
title: Occurrence Download

description: A dataset containing 322097202 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Magnoliopsida",
 "HasCoordinate is true"
 ]
}

 The dataset includes 322097202 records from 12105 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006609-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/independent-c69-10639
title: Phone conversations with the people who had sustained complaints, 1991 June 18-21

description: Phone conversations with the people who had sustained complaints, 1991 June 18-21. PART OF A SERIES: The staff of Gibson, Dunn & Crutcher coordinated witness interviews and conducted an extensive review of complaints filed against LAPD officers. Included in the series are summaries of witness interviews, statistics and investigative reports related to citizen complaints, an analysis on adjudicated cases involving use-of-force complaints, reports regarding LAPD's recruitment of African American officers and community oriented policing, and an excerpt from Malcolm Sparrow's Beyond 9-1-1. Also included are materials related to the firm's work product, including attorney notes, work plans, memoranda, and drafts of chapters for the Commission report.
DOI: 10.15468/dl.8itr5u
title: Occurrence Download

description: A dataset containing 165817 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Animalia",
 "DecimalLatitude is greater than 35.0861750611279",
 "DecimalLatitude is less than 35.6560861877069",
 "DecimalLongitude is greater than -111.863846982338",
 "DecimalLongitude is less than -111.158797740975"
 ]
}

 The dataset includes 165817 records from 106 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001158-171020152545675/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.s6qtxz
title: Occurrence Download

description: A dataset containing 105904 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "OccurrenceStatus is Present",
 "TaxonKey is Scyphozoa"
 ]
}

 The dataset includes 105904 records from 320 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001117-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.