cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc6x058
title: CCDC 205659: Experimental Crystal Structure Determination

description: Related Article: Chi K.Chang, N.Bag, Baomin Guo, Shie-Ming Peng|2003|Inorg.Chim.Acta|351|261|doi:10.1016/S0020-1693(03)00118-X
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.jr5wt3
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Antidesma bunius",
 "Country is Singapore",
 "HasCoordinate is true"
 ]
}

 The dataset includes 4 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0016600-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/cc653gx
title: CCDC 183658: Experimental Crystal Structure Determination

description: Related Article: C.Alvarez-Toledano, E.Delgado, B.Donnadieu, E.Hernandez, G.Martin, F.Zamora|2003|Inorg.Chim.Acta|351|119|doi:10.1016/S0020-1693(03)00194-4
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/cc6tymk
title: CCDC 203689: Experimental Crystal Structure Determination

description: Related Article: Jian-Zhong Wu, S.Tanase, E.Bouwman, J.Reedijk, A.M.Mills, A.L.Spek|2003|Inorg.Chim.Acta|351|278|doi:10.1016/S0020-1693(03)00156-7
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/cc63v04
title: CCDC 182435: Experimental Crystal Structure Determination

description: Related Article: J.R.Jeitler, M.M.Turnbull, J.L.Wikaira|2003|Inorg.Chim.Acta|351|331|doi:10.1016/S0020-1693(03)00175-0
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/cc63v15
title: CCDC 182436: Experimental Crystal Structure Determination

description: Related Article: J.R.Jeitler, M.M.Turnbull, J.L.Wikaira|2003|Inorg.Chim.Acta|351|331|doi:10.1016/S0020-1693(03)00175-0
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: 10.6084/m9.figshare.30350548
title: Datasets for "Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction"

description: Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve predictions for critical drug discovery endpoints, including on-target potency and ADMET properties. Multi-task learning has previously been successfully leveraged to improve predictive models. Here, we show that enabling multitasking in finetuning of chemical pretrained graph neural network models such as Kinetic GROVER Multi-Task (KERMT), an enhanced version of the GROVER model, and Knowledge-guided Pre-training of Graph Transformer (KGPT) significantly improves performance over non-pretrained graph neural network models. Surprisingly, we find that the performance improvement from finetuning KERMT in a multitask manner is most significant at larger data sizes. Additionally, we publish two multitask ADMET data splits to enable more accurate benchmarking of multitask deep learning methods for drug property prediction. Finally, we provide an accelerated implementation of the KERMT model on GitHub, unlocking large-scale pretraining, finetuning, and inference in industrial drug discovery workflows.
DOI: 10.5517/cc63v26
title: CCDC 182437: Experimental Crystal Structure Determination

description: Related Article: J.R.Jeitler, M.M.Turnbull, J.L.Wikaira|2003|Inorg.Chim.Acta|351|331|doi:10.1016/S0020-1693(03)00175-0
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/cc63v37
title: CCDC 182438: Experimental Crystal Structure Determination

description: Related Article: J.R.Jeitler, M.M.Turnbull, J.L.Wikaira|2003|Inorg.Chim.Acta|351|331|doi:10.1016/S0020-1693(03)00175-0
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: 10.6084/m9.figshare.30350548.v2
title: Datasets for "Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction"

description: Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve predictions for critical drug discovery endpoints, including on-target potency and ADMET properties. Multi-task learning has previously been successfully leveraged to improve predictive models. Here, we show that enabling multitasking in finetuning of chemical pretrained graph neural network models such as Kinetic GROVER Multi-Task (KERMT), an enhanced version of the GROVER model, and Knowledge-guided Pre-training of Graph Transformer (KGPT) significantly improves performance over non-pretrained graph neural network models. Surprisingly, we find that the performance improvement from finetuning KERMT in a multitask manner is most significant at larger data sizes. Additionally, we publish two multitask ADMET data splits to enable more accurate benchmarking of multitask deep learning methods for drug property prediction. Finally, we provide an accelerated implementation of the KERMT model on GitHub, unlocking large-scale pretraining, finetuning, and inference in industrial drug discovery workflows.
DOI: 10.5517/cc63v48
title: CCDC 182439: Experimental Crystal Structure Determination

description: Related Article: J.R.Jeitler, M.M.Turnbull, J.L.Wikaira|2003|Inorg.Chim.Acta|351|331|doi:10.1016/S0020-1693(03)00175-0
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: 10.6084/m9.figshare.30350548.v1
title: Datasets for "Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction"

description: Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve predictions for critical drug discovery endpoints, including on-target potency and ADMET properties. Multi-task learning has previously been successfully leveraged to improve predictive models. Here, we show that enabling multitasking in finetuning of chemical pretrained graph neural network models such as Kinetic GROVER Multi-Task (KERMT), an enhanced version of the GROVER model, and Knowledge-guided Pre-training of Graph Transformer (KGPT) significantly improves performance over non-pretrained graph neural network models. Surprisingly, we find that the performance improvement from finetuning KERMT in a multitask manner is most significant at larger data sizes. Additionally, we publish two multitask ADMET data splits to enable more accurate benchmarking of multitask deep learning methods for drug property prediction. Finally, we provide an accelerated implementation of the KERMT model on GitHub, unlocking large-scale pretraining, finetuning, and inference in industrial drug discovery workflows.
DOI: 10.15468/dl.dxagat
title: Occurrence Download

description: A dataset containing 514728 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Solanum dulcamara",
 "Year 1975-2024"
 ]
}

 The dataset includes 514728 records from 2427 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0016439-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/pqx-lxx-wxj
title: Atriplex micrantha Ledeb.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/9pl-2vz-kqf
title: Valerianella dentata (L.) Pollich

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/eff-xcn-s8q
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/83r-ke5-9p6
title: Orchis tridentata Scop.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/yaj-3kz-m81
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/r1g-mwe-3k2
title: Spirodela polyrhiza (L.) Schleid.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/2ga-ky0-3hj
title: Salix foetida Schleich.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/tp8-h97-0yf
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/cz5-q8k-npd
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/hsz-tst-0xf
title: Chondrilla juncea L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/3x6-svd-yzz
title: Luzula divulgata Kirschner

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/19w-1bf-dfg
title: Dipsacus strigosus Willd.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/vrk-5bv-ycz
title: Carex muricata L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/9ls-6a7-km9
title: Geranium dissectum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/p26-mrn-jdz
title: Petrosedum orientale ('t Hart) Grulich

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/gat-c09-lsm
title: Veronica dillenii Crantz

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/tha-me1-fm9
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/pny-rwp-r1k
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/s2r-aeg-c75
title: Ophrys holosericea (Burm.f.) Greuter

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ay7-abz-g09
title: Bothriochloa ischaemum (L.) Keng

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/c5t-he0-9hz
title: Filago germanica L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/m9y-5qn-qng
title: Veronica verna L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/kqg-tqc-hjs
title: Dipsacus strigosus Willd.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/mfj-n5k-pfg
title: Euphorbia angulata Jacq.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/x2b-5lt-8mj
title: Herniaria hirsuta L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/b7z-1hc-c8r
title: Hypericum humifusum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/g23-a6f-k95
title: Lepidium virginicum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/00l-7jt-evb
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/p05-rf2-yc0
title: Crepis setosa Haller fil.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.15468/dl.u6jejn
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Occurrence evidence, Observation)",
 "TaxonKey is one of (Acris gryllus)",
 "Country is one of (Åland Islands, Albania, Andorra, Austria, Belarus, Belgium, Bosnia and Herzegovina, Bulgaria, Croatia, Czechia, Denmark, Estonia, Faroe Islands, Finland, France, Germany, Gibraltar, Greece, Guernsey, Holy See, Hungary, Iceland, Ireland, Isle of Man, Italy, Jersey, Latvia, Liechtenstein, Lithuania, Luxembourg, Malta, Moldova, Republic of, Monaco, Montenegro, Netherlands, North Macedonia, Norway, Poland, Portugal, Romania, Russian Federation, San Marino, Serbia, Slovakia, Slovenia, Spain, Svalbard and Jan Mayen, Sweden, Switzerland, Ukraine, United Kingdom of Great Britain and Northern Ireland)"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0073888-250717081556266/datasets/export for details.
DOI: 10.3535/slc-nyg-98d
title: Hypericum humifusum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ngy-qpf-6r5
title: Rumex L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/tzq-cgz-fyf
title: Hypericum humifusum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/fq2-aef-ktm
title: Festuca myuros L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/r47-m3a-e4k
title: Agrostemma githago L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/qg6-c98-wcw
title: Amaranthus blitum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/r2r-40j-fys
title: Veronica dillenii Crantz

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/lpm-56x-7zz
title: Euphorbia platyphyllos L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/pwa-gm2-4zp
title: Dysphania pumilio (R. Br.) Mosyakin & Clemants

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.2908/tet00066
title: Extra-Euro Zone Handel (EA20), nach Produktgruppen
title: Extra-euro area (EA20) trade, by product group
title: Commerce extra-euro zone (EA20), par groupe de produits

description: Gesamter Handel mit Drittländern, aufgegliedert nach Produktgruppen (SITC – 1 Stelle). Die Daten werden als Wert und als Anteil (in Prozent) an den Gesamteinfuhren/Ausfuhren ausgedrückt.
description: Total des échanges hors zone euro, ventilés par groupe de produits (CTCI — 1 chiffres). Les données sont exprimées en valeur et en part (en pourcentage) du total des importations/exportations.
description: Total extra-euro area trade, broken down by product group (SITC - 1 digit). The data are expressed in value and as a share (in percent) of the total imports/exports.
DOI: 10.3535/ah3-a0b-jwj
title: Carex humilis Leyss.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/c3w-hwn-cfy
title: Setaria P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.2908/tet00011
title: Intra-EU27 (from 2020) trade, by Member State, total product
title: Commerce intra-UE27 (à partir de 2020), par Etats membre, produit total
title: Intra-Handel der EU27 (ab 2020), nach Mitgliedstaaten, Gesamtprodukt

description: Intra-EU-Warenhandel (Ein- und Ausfuhren) der einzelnen EU-Länder, sowohl wertmäßig als auch als Anteil am Intra-EU-Handel der EU insgesamt. Die Intra-EU-Handelsbilanz (Intra-EU-Ausfuhren minus Intra-EU-Einfuhren) der einzelnen EU-Länder wird ebenfalls dargestellt.
description: Intra-EU trade in goods (imports and exports) of the individual EU countries, both in terms of value and as share in the intra-EU trade of the EU as a whole. The intra-EU trade balance (intra-EU exports minus intra-EU imports) of the individual EU countries is also shown. 
description: Les échanges intra-UE de biens (importations et exportations) des différents pays de l’UE, tant en valeur qu’en part dans les échanges intra-UE de l’ensemble de l’UE. La balance commerciale intra-UE (exportations intra-UE moins importations intra-UE) des différents pays de l’UE est également présentée.
DOI: 10.2908/tet00012
title: Extra-EU27 (from 2020) trade, by Member State, total product
title: Commerce extra-UE27 (à partir de 2020), par Etats membre, produit total
title: Extra-Handel der EU27 (ab 2020), nach Mitgliedstaaten, Gesamtprodukt

description: Les échanges extra-UE de biens (importations et exportations) des différents pays de l’UE, tant en termes de valeur que de part dans le commerce extra-UE de l’UE dans son ensemble. La balance commerciale extra-UE (exportations extra-UE moins importations extra-UE) des différents pays de l’UE est également présentée.
description: Extra-EU-Warenhandel (Ein- und Ausfuhren) der einzelnen EU-Länder, sowohl wertmäßig als auch als Anteil am Extra-EU-Handel der EU insgesamt. Die Extra-EU-Handelsbilanz (Extra-EU-Ausfuhren minus Extra-EU-Einfuhren) der einzelnen EU-Länder wird ebenfalls dargestellt.
description: Extra-EU trade in goods (imports and exports) of the individual EU countries, both in terms of value and as share in the extra-EU trade of the EU as a whole. The extra-EU trade balance (extra-EU exports minus extra-EU imports) of the individual EU countries is also shown.
DOI: 10.3535/kjb-5q6-wrr
title: Sesleria uliginosa Opiz

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/nv6-q4a-8hl
title: Carex pilulifera L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/x94-mq2-1xq
title: Melica ciliata L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/d0h-4sn-6va
title: Orobanche purpurea Jacq.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/frj-syt-k8p
title: Setaria viridis (L.) P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/1cr-ds0-q66
title: Schoenus nigricans L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/6mh-1mb-y7e
title: Setaria P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/qn8-y1t-gf9
title: Setaria P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/l2h-pjx-jf8
title: Eragrostis pilosa (L.) P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/lnd-qc2-zgh
title: Setaria viridis (L.) P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.15468/dl.8dzr82
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Occurrence evidence, Observation)",
 "TaxonKey is one of (Acris gryllus)",
 "Country is one of (Algeria, Angola, Benin, Botswana, British Indian Ocean Territory, Burkina Faso, Burundi, Cabo Verde, Cameroon, Central African Republic, Chad, Comoros, Congo, Congo, Democratic Republic of the, Côte d’Ivoire, Djibouti, Egypt, Equatorial Guinea, Eritrea, Eswatini, Ethiopia, French Southern Territories, Gabon, Gambia, Ghana, Guinea, Guinea-Bissau, Kenya, Lesotho, Liberia, Libya, Madagascar, Malawi, Mali, Mauritania, Mauritius, Mayotte, Morocco, Mozambique, Namibia, Niger, Nigeria, Réunion, Rwanda, Saint Helena, Ascension and Tristan da Cunha, Sao Tome and Principe, Senegal, Seychelles, Sierra Leone, Somalia, South Africa, South Sudan, Sudan, Tanzania, United Republic of, Togo, Tunisia, Uganda, Western Sahara, Zambia, Zimbabwe)"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0073889-250717081556266/datasets/export for details.
DOI: 10.3535/201-bpp-dxn
title: Salix glabra Scop.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/lzv-lcb-2gf
title: Salix glabra Scop.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/sat-268-5eh
title: Salix glabra Scop.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/tl4-zgm-vgq
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/k4f-cm9-sg9
title: Bolboschoenus (Asch.) Palla

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/yew-v71-v4e
title: Euphorbia maculata L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/3v4-ant-p2m
title: Lotus herbaceus (Vill.) Jauzein

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/mmc-02g-p9c
title: Carex pseudocyperus L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/cdf-f17-de7
title: Salix L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/clv-v6e-x6q
title: Salix bebbiana Sarg.

description: Digital Specimen for the physical specimen hosted at University of Graz.