cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccyl67y
title: CCDC 881430: Experimental Crystal Structure Determination

description: Related Article: Vadim M. Timoshenko, Elena I. Kaminska, Alexander B. Rozhenko, Yuriy G. Vlasenko, Alexandr N. Chernega, Yuriy G. Shermolovich|2013|J.Sulfur Chem.|34|421|doi:10.1080/17415993.2012.747091
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/ccyn3ym
title: CCDC 883281: Experimental Crystal Structure Determination

description: Related Article: Chengshuo Shen, Emmanuel Anger, Monika Srebro, Nicolas Vanthuyne, Kirandeep K. Deol, Truman D. Jefferson, Gilles Muller, J. A. Gareth Williams, Loïc Toupet, Christian Roussel, Jochen Autschbach, Régis Réau, Jeanne Crassous|2014|Chemical Science|5|1915|doi:10.1039/C3SC53442A
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/ccyn42s
title: CCDC 883285: Experimental Crystal Structure Determination

description: Related Article: Pooja Saluja, Komal Aggarwal, Jitender M. Khurana|2013|Synth.Commun.|43|3239|doi:10.1080/00397911.2012.760130
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: 10.5281/zenodo.17087810
title: Transfer learning of neural surrogates on multifidelity groundwater simulations

description: Multifidelity data used in the paper published in Advances in Water Resources 206 (2025) 105140, https://doi.org/10.1016/j.advwatres.2025.105140

The code used to process the data is openly available on GitHub at https://github.com/Model-Reduction-and-UQ-Group/Transfer_Learning_K_reconstruction

Computationally inexpensive surrogates of process-based models, such as deep neural networks, enable ensemble-based computations used in risk assessment, data assimilation, etc. However, generation of large datasets required to train a neural network can be as expensive as the ensemble simulations themselves. We ameliorate this challenge by using data from multifidelity (MF) groundwater simulations and transfer learning (TL) to reduce data generation costs while maintaining model accuracy. As a computational example, we train a deep convolutional neural network (CNN) to reconstruct permeability fields from saturation maps derived from a multiphase flow model. Starting with very low- and low-fidelity data generated on increasingly coarse meshes, we pretrain the CNN, followed by output-layer training and fine-tuning using only a limited number of high-fidelity samples. We demonstrate the surrogate’s robustness when interpreting low-quality inputs—such as interpolated maps or data affected by noise—which has strong implications for the applicability in practical hydrogeological scenarios. This multilevel MF-TL strategy achieves a favorable trade-off between computational efficiency and predictive accuracy, significantly outperforming high-fidelity-only approaches under the same computational budget.
DOI: 10.5281/zenodo.17087811
title: Transfer learning of neural surrogates on multifidelity groundwater simulations

description: Multifidelity data used in the paper published in Advances in Water Resources 206 (2025) 105140, https://doi.org/10.1016/j.advwatres.2025.105140

The code used to process the data is openly available on GitHub at https://github.com/Model-Reduction-and-UQ-Group/Transfer_Learning_K_reconstruction

Computationally inexpensive surrogates of process-based models, such as deep neural networks, enable ensemble-based computations used in risk assessment, data assimilation, etc. However, generation of large datasets required to train a neural network can be as expensive as the ensemble simulations themselves. We ameliorate this challenge by using data from multifidelity (MF) groundwater simulations and transfer learning (TL) to reduce data generation costs while maintaining model accuracy. As a computational example, we train a deep convolutional neural network (CNN) to reconstruct permeability fields from saturation maps derived from a multiphase flow model. Starting with very low- and low-fidelity data generated on increasingly coarse meshes, we pretrain the CNN, followed by output-layer training and fine-tuning using only a limited number of high-fidelity samples. We demonstrate the surrogate’s robustness when interpreting low-quality inputs—such as interpolated maps or data affected by noise—which has strong implications for the applicability in practical hydrogeological scenarios. This multilevel MF-TL strategy achieves a favorable trade-off between computational efficiency and predictive accuracy, significantly outperforming high-fidelity-only approaches under the same computational budget.
DOI: 10.5517/ccyn44v
title: CCDC 883287: Experimental Crystal Structure Determination

description: Related Article: Pooja Saluja, Komal Aggarwal, Jitender M. Khurana|2013|Synth.Commun.|43|3239|doi:10.1080/00397911.2012.760130
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/ccyqmcm
title: CCDC 885681: Experimental Crystal Structure Determination

description: Related Article: Nicholas G. White, Christopher J. Serpell, and Paul D. Beer|2014|Cryst.Growth Des.|14|3472|doi:10.1021/cg500420u
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/ccyvs9v
title: CCDC 889678: Experimental Crystal Structure Determination

description: Related Article: Kui-Rong Ma, Yu Zhang, Yu-He Kan, Hua-You Hu, Ming-Hui Cong, Yong-Jun Zhang|2013|Spectrochim.Acta,Part A|115|829|doi:10.1016/j.saa.2013.06.115
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/ccyvsbw
title: CCDC 889679: Experimental Crystal Structure Determination

description: Related Article: Kui-Rong Ma, Yu Zhang, Yu-He Kan, Hua-You Hu, Ming-Hui Cong, Yong-Jun Zhang|2013|Spectrochim.Acta,Part A|115|829|doi:10.1016/j.saa.2013.06.115
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/ccyvs7s
title: CCDC 889676: Experimental Crystal Structure Determination

description: Related Article: Kui-Rong Ma, Chun-Li Wei, Yu Zhang, Ming-Hui Cong, Hua-You Hu|2013|J.Inorg.Organomet.Polym.Mater.|23|629|doi:10.1007/s10904-013-9824-y
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/ccyvs8t
title: CCDC 889677: Experimental Crystal Structure Determination

description: Related Article: Kui-Rong Ma, Chun-Li Wei, Yu Zhang, Ming-Hui Cong, Hua-You Hu|2013|J.Inorg.Organomet.Polym.Mater.|23|629|doi:10.1007/s10904-013-9824-y
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/ccyy4pp
title: CCDC 891953: Experimental Crystal Structure Determination

description: Related Article: Feifei Xing,Juan Jia,Licong Liu,Lina Zhong,Min Shao,Yue-ling Bai,Yongmei Zhao,Shourong Zhu,Xiang He,Mingxing Li|2013|CrystEngComm|15|4970|doi:10.1039/C3CE40174J
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/ccyy4qq
title: CCDC 891954: Experimental Crystal Structure Determination

description: Related Article: Feifei Xing,Juan Jia,Licong Liu,Lina Zhong,Min Shao,Yue-ling Bai,Yongmei Zhao,Shourong Zhu,Xiang He,Mingxing Li|2013|CrystEngComm|15|4970|doi:10.1039/C3CE40174J
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/ccyy4nn
title: CCDC 891952: Experimental Crystal Structure Determination

description: Related Article: Feifei Xing,Juan Jia,Licong Liu,Lina Zhong,Min Shao,Yue-ling Bai,Yongmei Zhao,Shourong Zhu,Xiang He,Mingxing Li|2013|CrystEngComm|15|4970|doi:10.1039/C3CE40174J
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/ccyy69c
title: CCDC 892003: Experimental Crystal Structure Determination

description: Related Article: Yumei Lin, Dewang Xie, Werner Massa, Leonhard Mayrhofer, Sina Lippert, Benjamin Ewers, Alexey Chernikov, Martin Koch, Stefanie Dehnen|2013|Chem.-Eur.J.|19|8806|doi:10.1002/chem.201300807
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/ccyy679
title: CCDC 892001: Experimental Crystal Structure Determination

description: Related Article: Yumei Lin, Dewang Xie, Werner Massa, Leonhard Mayrhofer, Sina Lippert, Benjamin Ewers, Alexey Chernikov, Martin Koch, Stefanie Dehnen|2013|Chem.-Eur.J.|19|8806|doi:10.1002/chem.201300807
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/ccyy68b
title: CCDC 892002: Experimental Crystal Structure Determination

description: Related Article: Yumei Lin, Dewang Xie, Werner Massa, Leonhard Mayrhofer, Sina Lippert, Benjamin Ewers, Alexey Chernikov, Martin Koch, Stefanie Dehnen|2013|Chem.-Eur.J.|19|8806|doi:10.1002/chem.201300807
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/ccyyhr3
title: CCDC 892296: Experimental Crystal Structure Determination

description: Related Article: Stephan Hohloch, Wolfgang Frey, Cheng-Yong Su, Biprajit Sarkar|2013|Dalton Trans.|42|11355|doi:10.1039/C3DT51083B
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/ccyz287
title: CCDC 892839: Experimental Crystal Structure Determination

description: Related Article: Mingsheng Xie, Xiaohua Liu, Xiaoxia Wu, Yunfei Cai, Lili Lin, Xiaoming Feng|2013|Angew.Chem.,Int.Ed.|52|5604|doi:10.1002/anie.201209601
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/ccyz489
title: CCDC 892901: Experimental Crystal Structure Determination

description: Related Article: Ranjan Dutta, Pradyut Ghosh|2013|Eur.J.Inorg.Chem.|2013|2673|doi:10.1002/ejic.201201559
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/ccyz478
title: CCDC 892900: Experimental Crystal Structure Determination

description: Related Article: Ranjan Dutta, Pradyut Ghosh|2013|Eur.J.Inorg.Chem.|2013|2673|doi:10.1002/ejic.201201559
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/ccyz6gk
title: CCDC 892969: Experimental Crystal Structure Determination

description: Related Article: Juan Casado, Paula Mayorga Burrezo, Francisco J. Ramírez, Juan T. López Navarrete, Saul H. Lapidus, Peter W. Stephens, Hoa-Lan Vo, Joel S. Miller, Fernando Mota, Juan J. Novoa|2013|Angew.Chem.,Int.Ed.|52|6421|doi:10.1002/anie.201207813
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/ccyz6y1
title: CCDC 892984: Experimental Crystal Structure Determination

description: Related Article: Zhenling Chen, Lili Lin, Min Wang, Xiaohua Liu, Xiaoming Feng|2013|Chem.-Eur.J.|19|7561|doi:10.1002/chem.201204373
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/ccyzg0c
title: CCDC 893203: Experimental Crystal Structure Determination

description: Related Article: Julia Intemann, Jan Spielmann, Peter Sirsch, Sjoerd Harder|2013|Chem.-Eur.J.|19|8478|doi:10.1002/chem.201300684
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/ccyzg1d
title: CCDC 893204: Experimental Crystal Structure Determination

description: Related Article: Julia Intemann, Jan Spielmann, Peter Sirsch, Sjoerd Harder|2013|Chem.-Eur.J.|19|8478|doi:10.1002/chem.201300684
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/ccyzfz9
title: CCDC 893202: Experimental Crystal Structure Determination

description: Related Article: Julia Intemann, Jan Spielmann, Peter Sirsch, Sjoerd Harder|2013|Chem.-Eur.J.|19|8478|doi:10.1002/chem.201300684
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/ccyzsh5
title: CCDC 893528: Experimental Crystal Structure Determination

description: Related Article: Marianne B. Lalonde, Rachel B. Getman, Jeong Yong Lee, John M. Roberts, Amy A. Sarjeant, Karl A. Scheidt, Peter A. Georgiev, Jan P. Embs, Juergen Eckert, Omar K. Farha, Randall Q. Snurr, Joseph T. Hupp|2013|CrystEngComm|15|9408|doi:10.1039/C3CE40198G
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/ccyzsg4
title: CCDC 893527: Experimental Crystal Structure Determination

description: Related Article: Marianne B. Lalonde, Rachel B. Getman, Jeong Yong Lee, John M. Roberts, Amy A. Sarjeant, Karl A. Scheidt, Peter A. Georgiev, Jan P. Embs, Juergen Eckert, Omar K. Farha, Randall Q. Snurr, Joseph T. Hupp|2013|CrystEngComm|15|9408|doi:10.1039/C3CE40198G
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/ccyzpq9
title: CCDC 893442: Experimental Crystal Structure Determination

description: Related Article: Anne Kraft, Josephine Possart, Harald Scherer, Jennifer Beck, Daniel Himmel, Ingo Krossing|2013|Eur.J.Inorg.Chem.|2013|3054|doi:10.1002/ejic.201300031
description: Related Article: Anne Kraft, Jennifer Beck, Ingo Krossing|2012|CSD Communication|||
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/ccyzrvh
title: CCDC 893508: Experimental Crystal Structure Determination

description: Related Article: Anne Kraft, Josephine Possart, Harald Scherer, Jennifer Beck, Daniel Himmel, Ingo Krossing|2013|Eur.J.Inorg.Chem.|2013|3054|doi:10.1002/ejic.201300031
description: Related Article: Anne Kraft, Josephine Possart, Ingo Krossing|2012|CSD Communication|||
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.54excs
title: Occurrence Download

description: A dataset containing 294470 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-75.10804 8.0682,-73.81536 6.95059,-73.66213 8.62881,-73.92744 9.80741,-75.26435 10.93828,-75.97185 10.54403,-75.10804 8.0682))",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Tracheophyta"
 ]
}

 The dataset includes 294470 records from 208 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002011-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.