cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2lm7k1
title: CCDC 2401773: Experimental Crystal Structure Determination

description: Related Article: Zifeng Guo, Pengxue Ji, Shengnan Yang, Zhiyuan Li, Yongbo Yu, Jingming Jia, Anhua Wang|2025|Org.Chem.Front.|12|3750|doi:10.1039/D5QO00414D
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lrlsr
title: CCDC 2405965: Experimental Crystal Structure Determination

description: Related Article: Yijie Long, Pinpin Feng, Hongyan Long, Yi Huang, Xingxing Wu|2025|Org.Chem.Front.|12|3863|doi:10.1039/D5QO00153F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lrlts
title: CCDC 2405966: Experimental Crystal Structure Determination

description: Related Article: Yijie Long, Pinpin Feng, Hongyan Long, Yi Huang, Xingxing Wu|2025|Org.Chem.Front.|12|3863|doi:10.1039/D5QO00153F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m0xdz
title: CCDC 2413951: Experimental Crystal Structure Determination

description: Related Article: Binhong Tan, Junjie Meng, Qianru Liu, Shixin Chen, Mingyue Xue, Yue Zhang, Yuping Zhang, Zhaodong Li|2025|Org.Chem.Front.|12|3841|doi:10.1039/D5QO00118H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m0xf0
title: CCDC 2413952: Experimental Crystal Structure Determination

description: Related Article: Binhong Tan, Junjie Meng, Qianru Liu, Shixin Chen, Mingyue Xue, Yue Zhang, Yuping Zhang, Zhaodong Li|2025|Org.Chem.Front.|12|3841|doi:10.1039/D5QO00118H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m20f5
title: CCDC 2415006: Experimental Crystal Structure Determination

description: Related Article: Yu Zhao, Yutao Jing, Yan Li, Li Qiu, Yewen Fang|2025|Org.Chem.Front.|12|3834|doi:10.1039/D5QO00239G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m20lb
title: CCDC 2415011: Experimental Crystal Structure Determination

description: Related Article: Yu Zhao, Yutao Jing, Yan Li, Li Qiu, Yewen Fang|2025|Org.Chem.Front.|12|3834|doi:10.1039/D5QO00239G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m8rk7
title: CCDC 2421489: Experimental Crystal Structure Determination

description: Related Article: Yujing Xiao, Yuanshuang Xu, Shuya Zhang, Xinying Zhang, Xuesen Fan|2025|Org.Chem.Front.|12|3880|doi:10.1039/D5QO00257E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m8vpg
title: CCDC 2421586: Experimental Crystal Structure Determination

description: Related Article: Yujing Xiao, Yuanshuang Xu, Shuya Zhang, Xinying Zhang, Xuesen Fan|2025|Org.Chem.Front.|12|3880|doi:10.1039/D5QO00257E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.utwny7
title: Occurrence Download

description: A dataset containing 679 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Bodianus unimaculatus (Günther, 1862)"
 ]
}

 The dataset includes 679 records from 30 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067743-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gku3w5
title: Occurrence Download

description: A dataset containing 828 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Human Observation)",
 "DatasetKey is iNaturalist Research-grade Observations",
 "Geometry POLYGON((-1.24767 40.05886,-1.28807 40.05633,-1.30827 40.03613,-1.31079 39.99321,-1.29817 39.96038,-1.24262 39.88463,-1.20474 39.85938,-1.21484 39.81393,-1.05504 39.6516,-0.95404 39.62635,-0.89596 39.67433,-0.87829 39.75008,-0.90354 39.80815,-0.97676 39.87885,-1.07271 39.9243,-1.10301 39.95965,-1.10301 40.00258,-1.15099 40.02278,-1.24767 40.05886))",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 828 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067742-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6794mz
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Material sample, Specimen)",
 "DatasetKey is Field Museum of Natural History (Zoology) Insect, Arachnid and Myriapod Collection",
 "TaxonKey is Speyeria idalia (Drury, 1773)"
 ]
}

 The dataset includes 6 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067744-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.95vvsz
title: Occurrence Download

description: A dataset containing 279 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Argiope bruennichi (Scopoli, 1772)",
 "Year 1910-1955"
 ]
}

 The dataset includes 279 records from 23 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067746-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hzpu2f
title: Occurrence Download

description: A dataset containing 1208 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-117.54693 33.56454,-112.51199 33.56454,-112.51199 37.06642,-117.54693 37.06642,-117.54693 33.56454))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Geometridae",
 "Year 2010-2025"
 ]
}

 The dataset includes 1208 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067745-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.15733459
title: PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket Conditioning

description: Paper Abstract:Sampling physically valid ligand-binding poses remains a major challenge in molecular docking, particularly for unseen or structurally diverse targets. We introduce PocketVina, a fast and memory-efficient, search-based docking framework that combines pocket prediction with systematic multi-pocket exploration. We evaluate PocketVina across four established benchmarks—PDBbind2020 (timesplit and unseen), DockGen, Astex, and PoseBusters—and observe consistently strong performance in sampling physically valid docking poses. PocketVina achieves state-of-the-art performance when jointly considering ligand r.m.s.d. and physical validity (PB-valid), while remaining competitive with deep learning–based approaches in terms of r.m.s.d. alone, particularly on structurally diverse and previously unseen targets. PocketVina also maintains state-of-the-art physically valid docking accuracy across ligands with varying degrees of flexibility. We further introduce TargetDock-AI, a benchmarking dataset we curated, consisting of over 500,000 protein–ligand pairs, and a partition of the dataset labeled with PubChem activity annotations. On this large-scale dataset, PocketVina successfully discriminates active from inactive targets, outperforming a deep learning baseline while requiring significantly less GPU memory and runtime. PocketVina offers a robust and scalable docking strategy that requires no task-specific training and runs efficiently on standard GPUs, making it well-suited for high-throughput virtual screening and structure-based drug discovery.
DOI: 10.5281/zenodo.15733460
title: PocketVina Enables Scalable and Highly Accurate Physically Valid Docking through Multi-Pocket Conditioning

description: Paper Abstract:Sampling physically valid ligand-binding poses remains a major challenge in molecular docking, particularly for unseen or structurally diverse targets. We introduce PocketVina, a fast and memory-efficient, search-based docking framework that combines pocket prediction with systematic multi-pocket exploration. We evaluate PocketVina across four established benchmarks—PDBbind2020 (timesplit and unseen), DockGen, Astex, and PoseBusters—and observe consistently strong performance in sampling physically valid docking poses. PocketVina achieves state-of-the-art performance when jointly considering ligand r.m.s.d. and physical validity (PB-valid), while remaining competitive with deep learning–based approaches in terms of r.m.s.d. alone, particularly on structurally diverse and previously unseen targets. PocketVina also maintains state-of-the-art physically valid docking accuracy across ligands with varying degrees of flexibility. We further introduce TargetDock-AI, a benchmarking dataset we curated, consisting of over 500,000 protein–ligand pairs, and a partition of the dataset labeled with PubChem activity annotations. On this large-scale dataset, PocketVina successfully discriminates active from inactive targets, outperforming a deep learning baseline while requiring significantly less GPU memory and runtime. PocketVina offers a robust and scalable docking strategy that requires no task-specific training and runs efficiently on standard GPUs, making it well-suited for high-throughput virtual screening and structure-based drug discovery.
DOI: 10.21227/9jat-r836
title: "Context-Aware Multimodal Augmented PlantVillage Dataset"

description: "We present a multimodal dataset designed for crop disease detection that pairs high-resolution plant disease images with rich textual symptom descriptions and contextual metadata. The dataset extends the widely used PlantVillage collection by incorporating over 3,900 expert-curated text prompts, covering 38 disease classes across 14 crop species. Each image is annotated with detailed narratives describing lesion morphology, symptom progression, and environmental factors, along with structured fields including pathogen type, soil conditions, and climatic ranges. This dataset aims to advance research in vision-language models for agriculture by enabling joint learning of visual and textual cues, improving generalization to real-world farm conditions, and facilitating robust, explainable plant disease classification."
DOI: 10.5281/zenodo.15677223
title: Identifying the state dependence of effective material properties in a simplified hydrologic hillslope model (Particle Filter Results)

description: This dataset contains the complete MATLAB outputs from the particle filter simulations described in the paper Identifying the state dependence of effective material properties in a simplified hydrologic hillslope model. The files include the full time series of particle ensembles, parameter trajectories, groundwater states, and seepage discharge predictions for all particle filter experiments conducted with ensemble sizes of 25, 50, 100, 200, and 400 particles.
DOI: 10.5281/zenodo.15677224
title: Identifying the state dependence of effective material properties in a simplified hydrologic hillslope model (Particle Filter Results)

description: This dataset contains the complete MATLAB outputs from the particle filter simulations described in the paper Identifying the state dependence of effective material properties in a simplified hydrologic hillslope model. The files include the full time series of particle ensembles, parameter trajectories, groundwater states, and seepage discharge predictions for all particle filter experiments conducted with ensemble sizes of 25, 50, 100, 200, and 400 particles.
DOI: 10.15468/dl.eyue9r
title: Occurrence Download

description: A dataset containing 9254 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Boops boops (Linnaeus, 1758)"
 ]
}

 The dataset includes 9254 records from 133 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067748-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cjwtrv
title: Occurrence Download

description: A dataset containing 7552 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-118.76165 32.24018,-111.07457 32.24018,-111.07457 37.60058,-118.76165 37.60058,-118.76165 32.24018))",
 "OccurrenceStatus is Present",
 "TaxonKey is Geometridae",
 "Year 2010-2025"
 ]
}

 The dataset includes 7552 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067750-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2374j8
title: Occurrence Download

description: A dataset containing 339 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-71.62823 -17.33495,-70.51295 -16.03624,-71.75944 -15.38365,-72.37175 -15.86803,-73.33396 -15.53119,-73.72758 -16.2043,-71.62823 -17.33495))",
 "HasGeospatialIssue is false",
 "TaxonKey is Geospizopsis unicolor (d'Orbigny & Lafresnaye, 1837)"
 ]
}

 The dataset includes 339 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067753-250525065834625/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.29396168
title: Quantitative Data Pre- & Post-Intervention

description: Pilot study performed to see whether pickleball as a meaningful intervention over 12 weeks would improve balance and reduce fear of falling in people with mild to moderate Parkinson's disease (ages 50+). Dynamic standing balance was significantly improved.
DOI: 10.6084/m9.figshare.29396168.v1
title: Quantitative Data Pre- & Post-Intervention

description: Pilot study performed to see whether pickleball as a meaningful intervention over 12 weeks would improve balance and reduce fear of falling in people with mild to moderate Parkinson's disease (ages 50+). Dynamic standing balance was significantly improved.
DOI: 10.5281/zenodo.15733540
title: Dataset on Sustainable Dietary Transitions in Portugal: Behavioral and Territorial Drivers from projet Care4Food: choices and perceptions of Food security and Sustainability in a changing climate

description: Data and metadata from 1170 participants from projet CARE4FOOD. 

Abrantes, P., Marques da Costa, E., Viana C, & Eduardo Jonas Gomes (2025). Care4Food: Choices and perceptions of food security and sustainability in a climate change context in Portugal. Zenodo. https://doi.org/10.5281/zenodo.15475487
DOI: 10.5281/zenodo.15733541
title: Dataset on Sustainable Dietary Transitions in Portugal: Behavioral and Territorial Drivers from projet Care4Food: choices and perceptions of Food security and Sustainability in a changing climate

description: Data and metadata from 1170 participants from projet CARE4FOOD. 

Abrantes, P., Marques da Costa, E., Viana C, & Eduardo Jonas Gomes (2025). Care4Food: Choices and perceptions of food security and sustainability in a climate change context in Portugal. Zenodo. https://doi.org/10.5281/zenodo.15475487
DOI: 10.15468/dl.9mu8zg
title: Occurrence Download

description: A dataset containing 553 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Centris fuscata Lepeletier, 1841"
 ]
}

 The dataset includes 553 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067756-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gu7baz
title: Occurrence Download

description: A dataset containing 105765 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Argiope bruennichi (Scopoli, 1772)",
 "Year 1980-2025"
 ]
}

 The dataset includes 105765 records from 1187 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067751-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.77uyqq
title: Occurrence Download

description: A dataset containing 103 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Halophryne ocellatus Hutchins, 1974"
 ]
}

 The dataset includes 103 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0059676-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ts2477
title: Occurrence Download

description: A dataset containing 1121269 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Quercus robur L."
 ]
}

 The dataset includes 1121269 records from 2754 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0076039-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rbdqmz
title: Occurrence Download

description: A dataset containing 549267 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "NetworkKey is 99d66b6c-9087-452f-a9d4-f15f2c2d0e7e",
 "TaxonKey is Chordata"
 ]
 },
 {
 "and" : [
 "Country is one of (Canada)",
 "TaxonKey is one of (Sternotherus [GBIF Backbone Taxonomy], Chordata [GBIF Backbone Taxonomy], Sternotherus odoratus [GBIF Backbone Taxonomy])",
 "BasisOfRecord is one of (Specimen)"
 ]
 }
 ]
}

 The dataset includes 549267 records from 228 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0064424-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6r83tg
title: Occurrence Download

description: A dataset containing 1220 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Andorra",
 "Geometry POLYGON((1.59662 42.56359,1.62929 42.56359,1.62929 42.58732,1.59662 42.58732,1.59662 42.56359))",
 "HasCoordinate is true",
 "TaxonKey is Animalia"
 ]
}

 The dataset includes 1220 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0273062-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wuw07x
title: Occurrence Download

description: A dataset containing 13045 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Lithocarpus Blume",
 "HasGeospatialIssue is false",
 "HasCoordinate is true"
 ]
}

 The dataset includes 13045 records from 69 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009829-150615163101818/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bjxju3
title: Occurrence Download

description: A dataset containing 49 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Country is Ethiopia",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is one of (Vicia faba L., Orobanche crenata Forssk.)"
 ]
}

 The dataset includes 49 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067665-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.usz4us
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dichaea vaginata Rchb.f."
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0157110-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pvm5t4
title: Occurrence Download

description: A dataset containing 75 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Poa malacantha Kom.",
 "Year 1970-2021"
 ]
}

 The dataset includes 75 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0273071-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3izgco
title: Occurrence Download

description: A dataset containing 2320 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Leopardus pardalis (Linnaeus, 1758)"
 ]
}

 The dataset includes 2320 records from 108 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009829-160311141623029/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.