cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17369875
title: Dataset: Validating thermodynamic models of arc-magma differentiation and training neural networks for rapid thermodynamic property inference

description: Description:

This dataset has been produced as part of the research study titled ”Validating thermodynamic models of arc-magma differentiation and training neural networks for rapid thermodynamic property inference”. It contains the data generated and analyzed during the study, including then training and testing data, produced with MAGEMin, the surrogate model parameters obtained during cross-validation, and the parameters of the most accurate surrogate model. The dataset is intended to support transparency, reproducibility, and publication of the corresponding research article, which is currently submitted to a peer-reviewed journal.

 

Contents:

 



"TrainedModel_256HD_3HL_16384batchsize_1000epochs_full.jld2": Parameters of the most accurate surrogate model, as well as the data used during training

"HyperParameterStudy_*": These files contain the surrogate model parameters as well as the training and validation data splits for each fold of the cross-validation. They also contain the training and validation losses for each fold

"SynGEOROC_training_data*": This file contains the MAGEMin output data used to train the neural network

"SynGEOROC_testing_data*": This file contains the MAGEMin output data used to test the surrogate models


 

Usage Notes:

Please refer to the README file and Julia scripts provided in the related repository for details on how to load and visualize the data. Once the related article is published, its DOI will be added to this record.
DOI: 10.5517/ccwfsbd
title: CCDC 817604: Experimental Crystal Structure Determination

description: Related Article: A.R.Kennedy, R.E.Mulvey, C.T.O'Hara, G.M.Robertson, S.D.Robertson|2011|Angew.Chem.,Int.Ed.|50|8375|doi:10.1002/anie.201102023
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/ccwfscf
title: CCDC 817605: Experimental Crystal Structure Determination

description: Related Article: A.R.Kennedy, R.E.Mulvey, C.T.O'Hara, G.M.Robertson, S.D.Robertson|2011|Angew.Chem.,Int.Ed.|50|8375|doi:10.1002/anie.201102023
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/ccwfsdg
title: CCDC 817606: Experimental Crystal Structure Determination

description: Related Article: A.R.Kennedy, R.E.Mulvey, C.T.O'Hara, G.M.Robertson, S.D.Robertson|2011|Angew.Chem.,Int.Ed.|50|8375|doi:10.1002/anie.201102023
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/ccwfsfh
title: CCDC 817607: Experimental Crystal Structure Determination

description: Related Article: A.R.Kennedy, R.E.Mulvey, C.T.O'Hara, G.M.Robertson, S.D.Robertson|2011|Angew.Chem.,Int.Ed.|50|8375|doi:10.1002/anie.201102023
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/ccwp36v
title: CCDC 824637: Experimental Crystal Structure Determination

description: Related Article: C.Sparr, R.Gilmour|2011|Angew.Chem.,Int.Ed.|50|8391|doi:10.1002/anie.201103360
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/ccwp37w
title: CCDC 824638: Experimental Crystal Structure Determination

description: Related Article: C.Sparr, R.Gilmour|2011|Angew.Chem.,Int.Ed.|50|8391|doi:10.1002/anie.201103360
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/ccwp38x
title: CCDC 824639: Experimental Crystal Structure Determination

description: Related Article: C.Sparr, R.Gilmour|2011|Angew.Chem.,Int.Ed.|50|8391|doi:10.1002/anie.201103360
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/ccwp39y
title: CCDC 824640: Experimental Crystal Structure Determination

description: Related Article: C.Sparr, R.Gilmour|2011|Angew.Chem.,Int.Ed.|50|8391|doi:10.1002/anie.201103360
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: 10.13140/rg.2.2.14175.33444
title: Adriana Handra-Luca 3 neurogen appendix
DOI: 10.5517/ccwn2zk
title: CCDC 823669: Experimental Crystal Structure Determination

description: Related Article: K.A.B.Austin, E.Herdtweck, T.Bach|2011|Angew.Chem.,Int.Ed.|50|8416|doi:10.1002/anie.201103051
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/ccwn30m
title: CCDC 823670: Experimental Crystal Structure Determination

description: Related Article: K.A.B.Austin, E.Herdtweck, T.Bach|2011|Angew.Chem.,Int.Ed.|50|8416|doi:10.1002/anie.201103051
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/ccxcc4r
title: CCDC 845064: Experimental Crystal Structure Determination

description: Related Article: Y.Suzaki, K.Shimada, E.Chihara, T.Saito, Y.Tsuchido, K.Osakada|2011|Org.Lett.|13|3774|doi:10.1021/ol201357b
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: 10.13140/rg.2.2.26135.96167
title: Abrukov-Pang-25-01-23
DOI: 10.5517/ccxcc5s
title: CCDC 845065: Experimental Crystal Structure Determination

description: Related Article: Lu Wang, Guijie Li, Yuanhong Liu|2011|Org.Lett.|13|3786|doi:10.1021/ol2012154
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/ccxcc6t
title: CCDC 845066: Experimental Crystal Structure Determination

description: Related Article: Lu Wang, Guijie Li, Yuanhong Liu|2011|Org.Lett.|13|3786|doi:10.1021/ol2012154
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/ccxcc7v
title: CCDC 845067: Experimental Crystal Structure Determination

description: Related Article: Lu Wang, Guijie Li, Yuanhong Liu|2011|Org.Lett.|13|3786|doi:10.1021/ol2012154
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/ccxcc8w
title: CCDC 845068: Experimental Crystal Structure Determination

description: Related Article: Lu Wang, Guijie Li, Yuanhong Liu|2011|Org.Lett.|13|3786|doi:10.1021/ol2012154
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/ccw4459
title: CCDC 808330: Experimental Crystal Structure Determination

description: Related Article: Gen Zhang, Yaohu Zhang, Xianxing Jiang, Wenjin Yan, Rui Wang|2011|Org.Lett.|13|3806|doi:10.1021/ol201299u
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/ccxcc9x
title: CCDC 845069: Experimental Crystal Structure Determination

description: Related Article: J.M.Hatcher, M.C.Kohler, D.M.Coltart|2011|Org.Lett.|13|3810|doi:10.1021/ol2012633
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/ccw0m6p
title: CCDC 804952: Experimental Crystal Structure Determination

description: Related Article: Yun-Lin Liu, Tao-Da Shi, Feng Zhou, Xiao-Li Zhao, Xin Wang, Jian Zhou|2011|Org.Lett.|13|3826|doi:10.1021/ol201316z
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/ccwlpty
title: CCDC 822331: Experimental Crystal Structure Determination

description: Related Article: Yulong Kuang, Xiaohua Liu, Lu Chang, Min Wang, Lili Lin, Xiaoming Feng|2011|Org.Lett.|13|3814|doi:10.1021/ol201312y
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/ccv5hj0
title: CCDC 779852: Experimental Crystal Structure Determination

description: Related Article: Changliang Ren, Feng Zhou, Bo Qin, Ruijuan Ye, Sheng Shen, Haibin Su, Huaqiang Zeng|2011|Angew.Chem.,Int.Ed.|50|10612|doi:10.1002/anie.201101553
description: Related Article: Changliang Ren, Shengyu Xu, Jun Xu, Hongyu Chen, Huaqiang Zeng|2011|Org.Lett.|13|3840|doi:10.1021/ol201361f
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/ccxccby
title: CCDC 845070: Experimental Crystal Structure Determination

description: Related Article: T.Inami, S.Sako, T.Kurahashi, S.Matsubara|2011|Org.Lett.|13|3837|doi:10.1021/ol201540b
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/ccwb1z6
title: CCDC 814028: Experimental Crystal Structure Determination

description: Related Article: R.Alonso, M.C.Jimenez, M.A.Miranda|2011|Org.Lett.|13|3860|doi:10.1021/ol201209h
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/ccwq2qc
title: CCDC 825583: Experimental Crystal Structure Determination

description: Related Article: Yi-Ming Shi, Xing-Yao Li, Xiao-Nian Li, Xiao Luo, Yong-Bo Xue, Cheng-Qin Liang, Juan Zou, Ling-Mei Kong, Yan Li, Jian-Xin Pu, Wei-Lie Xiao, Han-Dong Sun|2011|Org.Lett.|13|3848|doi:10.1021/ol201366d
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/ccwphnp
title: CCDC 825023: Experimental Crystal Structure Determination

description: Related Article: Lili Lin, Yulong Kuang, Xiaohua Liu, Xiaoming Feng|2011|Org.Lett.|13|3868|doi:10.1021/ol2013999
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/ccwqfmm
title: CCDC 825921: Experimental Crystal Structure Determination

description: Related Article: Bing-Xin Zhao, Ying Wang, Dong-Mei Zhang, Ren-Wang Jiang, Guo-Cai Wang, Jun-Min Shi, Xiao-Jun Huang, Wei-Min Chen, Chun-Tao Che, Wen-CaiYe|2011|Org.Lett.|13|3888|doi:10.1021/ol201410z
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: 10.13140/rg.2.2.34294.88648
title: Adriana Handra-Luca 9 Salivary gland polykaryiocyte
DOI: 10.5517/ccwqfnn
title: CCDC 825922: Experimental Crystal Structure Determination

description: Related Article: Bing-Xin Zhao, Ying Wang, Dong-Mei Zhang, Ren-Wang Jiang, Guo-Cai Wang, Jun-Min Shi, Xiao-Jun Huang, Wei-Min Chen, Chun-Tao Che, Wen-CaiYe|2011|Org.Lett.|13|3888|doi:10.1021/ol201410z
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/ccxcccz
title: CCDC 845071: Experimental Crystal Structure Determination

description: Related Article: M.Takase, N.Yoshida, T.Nishinaga, M.Iyoda|2011|Org.Lett.|13|3896|doi:10.1021/ol2014279
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/ccxccd0
title: CCDC 845072: Experimental Crystal Structure Determination

description: Related Article: Hyung Hoon Jung, A.W.Buesking, J.A.Ellman|2011|Org.Lett.|13|3912|doi:10.1021/ol201438k
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/ccxccf1
title: CCDC 845073: Experimental Crystal Structure Determination

description: Related Article: K.Sakai, T.Kochi, F.Kakiuchi|2011|Org.Lett.|13|3928|doi:10.1021/ol201453h
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/ccxccg2
title: CCDC 845074: Experimental Crystal Structure Determination

description: Related Article: D.E.Williams, D.S.Dalisay, B.O.Patrick, T.Matainaho, K.Andrusiak, R.Deshpande, C.L.Myers, J.S.Piotrowski, C.Boone, M.Yoshida, R.J.Andersen|2011|Org.Lett.|13|3936|doi:10.1021/ol2014494
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/ccxcch3
title: CCDC 845075: Experimental Crystal Structure Determination

description: Related Article: D.E.Williams, D.S.Dalisay, B.O.Patrick, T.Matainaho, K.Andrusiak, R.Deshpande, C.L.Myers, J.S.Piotrowski, C.Boone, M.Yoshida, R.J.Andersen|2011|Org.Lett.|13|3936|doi:10.1021/ol2014494
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/ccxccj4
title: CCDC 845076: Experimental Crystal Structure Determination

description: Related Article: D.E.Williams, D.S.Dalisay, B.O.Patrick, T.Matainaho, K.Andrusiak, R.Deshpande, C.L.Myers, J.S.Piotrowski, C.Boone, M.Yoshida, R.J.Andersen|2011|Org.Lett.|13|3936|doi:10.1021/ol2014494
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: 10.13140/rg.2.2.29392.79366
title: ConsoleApp_Integral: NWTP.c
DOI: 10.5517/ccwscnn
title: CCDC 827782: Experimental Crystal Structure Determination

description: Related Article: T.Furukawa, T.Nishimine, E.Tokunaga, K.Hasegawa, M.Shiro, N.Shibata|2011|Org.Lett.|13|3972|doi:10.1021/ol201490e
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/ccxcck5
title: CCDC 845077: Experimental Crystal Structure Determination

description: Related Article: D.E.Williams, D.S.Dalisay, B.O.Patrick, T.Matainaho, K.Andrusiak, R.Deshpande, C.L.Myers, J.S.Piotrowski, C.Boone, M.Yoshida, R.J.Andersen|2011|Org.Lett.|13|3936|doi:10.1021/ol2014494
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/ccwc9p6
title: CCDC 815228: Experimental Crystal Structure Determination

description: Related Article: J.D.Cuthbertson, A.A.Godfrey, R.J.K.Taylor|2011|Org.Lett.|13|3976|doi:10.1021/ol2014939
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/ccwsgnr
title: CCDC 827875: Experimental Crystal Structure Determination

description: Related Article: J.F.Briones, H.M.L.Davies|2011|Org.Lett.|13|3984|doi:10.1021/ol201503j
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.