Changes
On December 2, 2024 at 5:56:25 PM UTC,
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Added resource Original Metadata to QM9
| f | 1 | { | f | 1 | { |
| 2 | "access_rights": "", | 2 | "access_rights": "", | ||
| 3 | "author": "Junde Li", | 3 | "author": "Junde Li", | ||
| 4 | "author_email": "", | 4 | "author_email": "", | ||
| 5 | "citation": [ | 5 | "citation": [ | ||
| 6 | "https://doi.org/10.48550/arXiv.2112.12563", | 6 | "https://doi.org/10.48550/arXiv.2112.12563", | ||
| 7 | "https://doi.org/10.48550/arXiv.2307.15429", | 7 | "https://doi.org/10.48550/arXiv.2307.15429", | ||
| 8 | "https://doi.org/10.48550/arXiv.2310.02970", | 8 | "https://doi.org/10.48550/arXiv.2310.02970", | ||
| 9 | "https://doi.org/10.48550/arXiv.2207.08023", | 9 | "https://doi.org/10.48550/arXiv.2207.08023", | ||
| 10 | "https://doi.org/10.48550/arXiv.2212.00449", | 10 | "https://doi.org/10.48550/arXiv.2212.00449", | ||
| 11 | "https://doi.org/10.48550/arXiv.2402.12269", | 11 | "https://doi.org/10.48550/arXiv.2402.12269", | ||
| 12 | "https://doi.org/10.48550/arXiv.2010.06477", | 12 | "https://doi.org/10.48550/arXiv.2010.06477", | ||
| 13 | "https://doi.org/10.1038/s41524-022-00863-y" | 13 | "https://doi.org/10.1038/s41524-022-00863-y" | ||
| 14 | ], | 14 | ], | ||
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| 16 | "defined_in": "https://doi.org/10.48550/arXiv.2305.07508", | 16 | "defined_in": "https://doi.org/10.48550/arXiv.2305.07508", | ||
| 17 | "doi": "10.57702/exp0m45r", | 17 | "doi": "10.57702/exp0m45r", | ||
| 18 | "doi_date_published": "2024-11-25", | 18 | "doi_date_published": "2024-11-25", | ||
| 19 | "doi_publisher": "TIB", | 19 | "doi_publisher": "TIB", | ||
| 20 | "doi_status": true, | 20 | "doi_status": true, | ||
| 21 | "domain": "https://service.tib.eu/ldmservice", | 21 | "domain": "https://service.tib.eu/ldmservice", | ||
| 22 | "extra_authors": [ | 22 | "extra_authors": [ | ||
| 23 | { | 23 | { | ||
| 24 | "extra_author": "Swaroop Ghosh", | 24 | "extra_author": "Swaroop Ghosh", | ||
| 25 | "orcid": "" | 25 | "orcid": "" | ||
| 26 | } | 26 | } | ||
| 27 | ], | 27 | ], | ||
| 28 | "groups": [ | 28 | "groups": [ | ||
| 29 | { | 29 | { | ||
| 30 | "description": "", | 30 | "description": "", | ||
| 31 | "display_name": "3D Molecule Generation", | 31 | "display_name": "3D Molecule Generation", | ||
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| 34 | "name": "3d-molecule-generation", | 34 | "name": "3d-molecule-generation", | ||
| 35 | "title": "3D Molecule Generation" | 35 | "title": "3D Molecule Generation" | ||
| 36 | }, | 36 | }, | ||
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| 43 | "title": "Chemical Database" | 43 | "title": "Chemical Database" | ||
| 44 | }, | 44 | }, | ||
| 45 | { | 45 | { | ||
| 46 | "description": "", | 46 | "description": "", | ||
| 47 | "display_name": "Chemical Molecules", | 47 | "display_name": "Chemical Molecules", | ||
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| 49 | "image_display_url": "", | 49 | "image_display_url": "", | ||
| 50 | "name": "chemical-molecules", | 50 | "name": "chemical-molecules", | ||
| 51 | "title": "Chemical Molecules" | 51 | "title": "Chemical Molecules" | ||
| 52 | }, | 52 | }, | ||
| 53 | { | 53 | { | ||
| 54 | "description": "", | 54 | "description": "", | ||
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| 57 | "image_display_url": "", | 57 | "image_display_url": "", | ||
| 58 | "name": "chemical-compounds", | 58 | "name": "chemical-compounds", | ||
| 59 | "title": "Chemical compounds" | 59 | "title": "Chemical compounds" | ||
| 60 | }, | 60 | }, | ||
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| 65 | "image_display_url": "", | 65 | "image_display_url": "", | ||
| 66 | "name": "chemistry", | 66 | "name": "chemistry", | ||
| 67 | "title": "Chemistry" | 67 | "title": "Chemistry" | ||
| 68 | }, | 68 | }, | ||
| 69 | { | 69 | { | ||
| 70 | "description": "", | 70 | "description": "", | ||
| 71 | "display_name": "Graph Convolutional Networks", | 71 | "display_name": "Graph Convolutional Networks", | ||
| 72 | "id": "f69b867e-f967-481f-81f3-643a68db6ee5", | 72 | "id": "f69b867e-f967-481f-81f3-643a68db6ee5", | ||
| 73 | "image_display_url": "", | 73 | "image_display_url": "", | ||
| 74 | "name": "graph-convolutional-networks", | 74 | "name": "graph-convolutional-networks", | ||
| 75 | "title": "Graph Convolutional Networks" | 75 | "title": "Graph Convolutional Networks" | ||
| 76 | }, | 76 | }, | ||
| 77 | { | 77 | { | ||
| 78 | "description": "", | 78 | "description": "", | ||
| 79 | "display_name": "Graph Neural Networks", | 79 | "display_name": "Graph Neural Networks", | ||
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| 81 | "image_display_url": "", | 81 | "image_display_url": "", | ||
| 82 | "name": "graph-neural-networks", | 82 | "name": "graph-neural-networks", | ||
| 83 | "title": "Graph Neural Networks" | 83 | "title": "Graph Neural Networks" | ||
| 84 | }, | 84 | }, | ||
| 85 | { | 85 | { | ||
| 86 | "description": "", | 86 | "description": "", | ||
| 87 | "display_name": "Materials Science", | 87 | "display_name": "Materials Science", | ||
| 88 | "id": "4cd332f8-2491-4b21-a705-494ae90dd95c", | 88 | "id": "4cd332f8-2491-4b21-a705-494ae90dd95c", | ||
| 89 | "image_display_url": "", | 89 | "image_display_url": "", | ||
| 90 | "name": "materials-science", | 90 | "name": "materials-science", | ||
| 91 | "title": "Materials Science" | 91 | "title": "Materials Science" | ||
| 92 | }, | 92 | }, | ||
| 93 | { | 93 | { | ||
| 94 | "description": "", | 94 | "description": "", | ||
| 95 | "display_name": "Molecular Graphs", | 95 | "display_name": "Molecular Graphs", | ||
| 96 | "id": "a443fb1b-716b-4c09-a713-199ef0ace02b", | 96 | "id": "a443fb1b-716b-4c09-a713-199ef0ace02b", | ||
| 97 | "image_display_url": "", | 97 | "image_display_url": "", | ||
| 98 | "name": "molecular-graphs", | 98 | "name": "molecular-graphs", | ||
| 99 | "title": "Molecular Graphs" | 99 | "title": "Molecular Graphs" | ||
| 100 | }, | 100 | }, | ||
| 101 | { | 101 | { | ||
| 102 | "description": "", | 102 | "description": "", | ||
| 103 | "display_name": "Molecular Properties", | 103 | "display_name": "Molecular Properties", | ||
| 104 | "id": "e8683a01-66f3-40be-aa05-9d5bcfe979d4", | 104 | "id": "e8683a01-66f3-40be-aa05-9d5bcfe979d4", | ||
| 105 | "image_display_url": "", | 105 | "image_display_url": "", | ||
| 106 | "name": "molecular-properties", | 106 | "name": "molecular-properties", | ||
| 107 | "title": "Molecular Properties" | 107 | "title": "Molecular Properties" | ||
| 108 | }, | 108 | }, | ||
| 109 | { | 109 | { | ||
| 110 | "description": "", | 110 | "description": "", | ||
| 111 | "display_name": "Molecule Generation", | 111 | "display_name": "Molecule Generation", | ||
| 112 | "id": "d90a79c1-d7ca-4bcc-a43b-3ba6178d52a1", | 112 | "id": "d90a79c1-d7ca-4bcc-a43b-3ba6178d52a1", | ||
| 113 | "image_display_url": "", | 113 | "image_display_url": "", | ||
| 114 | "name": "molecule-generation", | 114 | "name": "molecule-generation", | ||
| 115 | "title": "Molecule Generation" | 115 | "title": "Molecule Generation" | ||
| 116 | }, | 116 | }, | ||
| 117 | { | 117 | { | ||
| 118 | "description": "", | 118 | "description": "", | ||
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| 121 | "image_display_url": "", | 121 | "image_display_url": "", | ||
| 122 | "name": "molecules", | 122 | "name": "molecules", | ||
| 123 | "title": "Molecules" | 123 | "title": "Molecules" | ||
| 124 | }, | 124 | }, | ||
| 125 | { | 125 | { | ||
| 126 | "description": "", | 126 | "description": "", | ||
| 127 | "display_name": "Quantum Chemistry", | 127 | "display_name": "Quantum Chemistry", | ||
| 128 | "id": "fd04895f-f184-4e0c-b219-0995398b8904", | 128 | "id": "fd04895f-f184-4e0c-b219-0995398b8904", | ||
| 129 | "image_display_url": "", | 129 | "image_display_url": "", | ||
| 130 | "name": "quantum-chemistry", | 130 | "name": "quantum-chemistry", | ||
| 131 | "title": "Quantum Chemistry" | 131 | "title": "Quantum Chemistry" | ||
| 132 | } | 132 | } | ||
| 133 | ], | 133 | ], | ||
| 134 | "id": "e4aa4a92-5993-4de3-af61-da898b5d378c", | 134 | "id": "e4aa4a92-5993-4de3-af61-da898b5d378c", | ||
| 135 | "isopen": false, | 135 | "isopen": false, | ||
| 136 | "landing_page": "https://doi.org/10.1039/C4CC40091F", | 136 | "landing_page": "https://doi.org/10.1039/C4CC40091F", | ||
| 137 | "license_title": null, | 137 | "license_title": null, | ||
| 138 | "link_orkg": "", | 138 | "link_orkg": "", | ||
| 139 | "metadata_created": "2024-11-25T14:46:05.174669", | 139 | "metadata_created": "2024-11-25T14:46:05.174669", | ||
| n | 140 | "metadata_modified": "2024-12-02T17:56:23.668518", | n | 140 | "metadata_modified": "2024-12-02T17:56:24.703883", |
| 141 | "name": "qm9", | 141 | "name": "qm9", | ||
| 142 | "notes": "A dataset of small molecules for benchmarking molecule | 142 | "notes": "A dataset of small molecules for benchmarking molecule | ||
| 143 | generation methods. The dataset consists of fingerprints of the | 143 | generation methods. The dataset consists of fingerprints of the | ||
| 144 | molecules, and the goal is to predict the original molecule from the | 144 | molecules, and the goal is to predict the original molecule from the | ||
| 145 | fingerprint.", | 145 | fingerprint.", | ||
| n | 146 | "num_resources": 0, | n | 146 | "num_resources": 1, |
| 147 | "num_tags": 26, | 147 | "num_tags": 26, | ||
| 148 | "organization": { | 148 | "organization": { | ||
| 149 | "approval_status": "approved", | 149 | "approval_status": "approved", | ||
| 150 | "created": "2024-11-25T12:11:38.292601", | 150 | "created": "2024-11-25T12:11:38.292601", | ||
| 151 | "description": "", | 151 | "description": "", | ||
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| 153 | "image_url": "", | 153 | "image_url": "", | ||
| 154 | "is_organization": true, | 154 | "is_organization": true, | ||
| 155 | "name": "no-organization", | 155 | "name": "no-organization", | ||
| 156 | "state": "active", | 156 | "state": "active", | ||
| 157 | "title": "No Organization", | 157 | "title": "No Organization", | ||
| 158 | "type": "organization" | 158 | "type": "organization" | ||
| 159 | }, | 159 | }, | ||
| 160 | "owner_org": "079d46db-32df-4b48-91f3-0a8bc8f69559", | 160 | "owner_org": "079d46db-32df-4b48-91f3-0a8bc8f69559", | ||
| 161 | "private": false, | 161 | "private": false, | ||
| 162 | "relationships_as_object": [], | 162 | "relationships_as_object": [], | ||
| 163 | "relationships_as_subject": [], | 163 | "relationships_as_subject": [], | ||
| t | 164 | "resources": [], | t | 164 | "resources": [ |
| 165 | { | ||||
| 166 | "cache_last_updated": null, | ||||
| 167 | "cache_url": null, | ||||
| 168 | "created": "2024-12-02T18:38:42", | ||||
| 169 | "data": [ | ||||
| 170 | "dcterms:title", | ||||
| 171 | "dcterms:accessRights", | ||||
| 172 | "dcterms:creator", | ||||
| 173 | "dcterms:description", | ||||
| 174 | "dcterms:issued", | ||||
| 175 | "dcterms:language", | ||||
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| 177 | "dcat:theme", | ||||
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| 179 | "dcat:keyword", | ||||
| 180 | "dcat:landingPage", | ||||
| 181 | "dcterms:hasVersion", | ||||
| 182 | "dcterms:format", | ||||
| 183 | "mls:task", | ||||
| 184 | "datacite:isDescribedBy" | ||||
| 185 | ], | ||||
| 186 | "description": "The json representation of the dataset with its | ||||
| 187 | distributions based on DCAT.", | ||||
| 188 | "format": "JSON", | ||||
| 189 | "hash": "", | ||||
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| 202 | resource/dc859170-5df8-402d-93e2-c68d63857360/download/metadata.json", | ||||
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| 166 | "state": "active", | 207 | "state": "active", | ||
| 167 | "tags": [ | 208 | "tags": [ | ||
| 168 | { | 209 | { | ||
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| 255 | "name": "Molecule Reconstruction", | 296 | "name": "Molecule Reconstruction", | ||
| 256 | "state": "active", | 297 | "state": "active", | ||
| 257 | "vocabulary_id": null | 298 | "vocabulary_id": null | ||
| 258 | }, | 299 | }, | ||
| 259 | { | 300 | { | ||
| 260 | "display_name": "Molecules", | 301 | "display_name": "Molecules", | ||
| 261 | "id": "7526901e-8646-4910-89a7-69b416f1477b", | 302 | "id": "7526901e-8646-4910-89a7-69b416f1477b", | ||
| 262 | "name": "Molecules", | 303 | "name": "Molecules", | ||
| 263 | "state": "active", | 304 | "state": "active", | ||
| 264 | "vocabulary_id": null | 305 | "vocabulary_id": null | ||
| 265 | }, | 306 | }, | ||
| 266 | { | 307 | { | ||
| 267 | "display_name": "QM9", | 308 | "display_name": "QM9", | ||
| 268 | "id": "789f74bf-5e58-44af-83d1-5bc831803b26", | 309 | "id": "789f74bf-5e58-44af-83d1-5bc831803b26", | ||
| 269 | "name": "QM9", | 310 | "name": "QM9", | ||
| 270 | "state": "active", | 311 | "state": "active", | ||
| 271 | "vocabulary_id": null | 312 | "vocabulary_id": null | ||
| 272 | }, | 313 | }, | ||
| 273 | { | 314 | { | ||
| 274 | "display_name": "Quantum Chemistry", | 315 | "display_name": "Quantum Chemistry", | ||
| 275 | "id": "b4c9fc12-af33-4a0b-aca5-f13f64c019de", | 316 | "id": "b4c9fc12-af33-4a0b-aca5-f13f64c019de", | ||
| 276 | "name": "Quantum Chemistry", | 317 | "name": "Quantum Chemistry", | ||
| 277 | "state": "active", | 318 | "state": "active", | ||
| 278 | "vocabulary_id": null | 319 | "vocabulary_id": null | ||
| 279 | }, | 320 | }, | ||
| 280 | { | 321 | { | ||
| 281 | "display_name": "drug design", | 322 | "display_name": "drug design", | ||
| 282 | "id": "afeb0df8-0b0e-44a4-95a0-708786425497", | 323 | "id": "afeb0df8-0b0e-44a4-95a0-708786425497", | ||
| 283 | "name": "drug design", | 324 | "name": "drug design", | ||
| 284 | "state": "active", | 325 | "state": "active", | ||
| 285 | "vocabulary_id": null | 326 | "vocabulary_id": null | ||
| 286 | }, | 327 | }, | ||
| 287 | { | 328 | { | ||
| 288 | "display_name": "electron density", | 329 | "display_name": "electron density", | ||
| 289 | "id": "55ad4d77-3830-4754-b03a-1ffd262374ab", | 330 | "id": "55ad4d77-3830-4754-b03a-1ffd262374ab", | ||
| 290 | "name": "electron density", | 331 | "name": "electron density", | ||
| 291 | "state": "active", | 332 | "state": "active", | ||
| 292 | "vocabulary_id": null | 333 | "vocabulary_id": null | ||
| 293 | }, | 334 | }, | ||
| 294 | { | 335 | { | ||
| 295 | "display_name": "heavy atoms", | 336 | "display_name": "heavy atoms", | ||
| 296 | "id": "45aabc47-373b-4e0c-8a27-f51180e7a541", | 337 | "id": "45aabc47-373b-4e0c-8a27-f51180e7a541", | ||
| 297 | "name": "heavy atoms", | 338 | "name": "heavy atoms", | ||
| 298 | "state": "active", | 339 | "state": "active", | ||
| 299 | "vocabulary_id": null | 340 | "vocabulary_id": null | ||
| 300 | }, | 341 | }, | ||
| 301 | { | 342 | { | ||
| 302 | "display_name": "liquids", | 343 | "display_name": "liquids", | ||
| 303 | "id": "2f3f8be4-c396-41d2-81c3-5f7bd92c4222", | 344 | "id": "2f3f8be4-c396-41d2-81c3-5f7bd92c4222", | ||
| 304 | "name": "liquids", | 345 | "name": "liquids", | ||
| 305 | "state": "active", | 346 | "state": "active", | ||
| 306 | "vocabulary_id": null | 347 | "vocabulary_id": null | ||
| 307 | }, | 348 | }, | ||
| 308 | { | 349 | { | ||
| 309 | "display_name": "molecular properties", | 350 | "display_name": "molecular properties", | ||
| 310 | "id": "f799284d-135c-4d8e-873a-4a6f18c24c8c", | 351 | "id": "f799284d-135c-4d8e-873a-4a6f18c24c8c", | ||
| 311 | "name": "molecular properties", | 352 | "name": "molecular properties", | ||
| 312 | "state": "active", | 353 | "state": "active", | ||
| 313 | "vocabulary_id": null | 354 | "vocabulary_id": null | ||
| 314 | }, | 355 | }, | ||
| 315 | { | 356 | { | ||
| 316 | "display_name": "molecule generation", | 357 | "display_name": "molecule generation", | ||
| 317 | "id": "888e3058-99a3-4c10-8032-ff3cbc956c30", | 358 | "id": "888e3058-99a3-4c10-8032-ff3cbc956c30", | ||
| 318 | "name": "molecule generation", | 359 | "name": "molecule generation", | ||
| 319 | "state": "active", | 360 | "state": "active", | ||
| 320 | "vocabulary_id": null | 361 | "vocabulary_id": null | ||
| 321 | }, | 362 | }, | ||
| 322 | { | 363 | { | ||
| 323 | "display_name": "molecules", | 364 | "display_name": "molecules", | ||
| 324 | "id": "a0078ca2-b511-4d79-b701-f207357a4557", | 365 | "id": "a0078ca2-b511-4d79-b701-f207357a4557", | ||
| 325 | "name": "molecules", | 366 | "name": "molecules", | ||
| 326 | "state": "active", | 367 | "state": "active", | ||
| 327 | "vocabulary_id": null | 368 | "vocabulary_id": null | ||
| 328 | }, | 369 | }, | ||
| 329 | { | 370 | { | ||
| 330 | "display_name": "quantum chemistry", | 371 | "display_name": "quantum chemistry", | ||
| 331 | "id": "cc36ea4e-35bd-4510-a992-fb5872c4f2c5", | 372 | "id": "cc36ea4e-35bd-4510-a992-fb5872c4f2c5", | ||
| 332 | "name": "quantum chemistry", | 373 | "name": "quantum chemistry", | ||
| 333 | "state": "active", | 374 | "state": "active", | ||
| 334 | "vocabulary_id": null | 375 | "vocabulary_id": null | ||
| 335 | }, | 376 | }, | ||
| 336 | { | 377 | { | ||
| 337 | "display_name": "small organic molecules", | 378 | "display_name": "small organic molecules", | ||
| 338 | "id": "768b7f41-9aa5-4b47-acb5-34c4435ea3af", | 379 | "id": "768b7f41-9aa5-4b47-acb5-34c4435ea3af", | ||
| 339 | "name": "small organic molecules", | 380 | "name": "small organic molecules", | ||
| 340 | "state": "active", | 381 | "state": "active", | ||
| 341 | "vocabulary_id": null | 382 | "vocabulary_id": null | ||
| 342 | }, | 383 | }, | ||
| 343 | { | 384 | { | ||
| 344 | "display_name": "solids", | 385 | "display_name": "solids", | ||
| 345 | "id": "6bdf5024-d451-46b3-a5c0-813692f6cfa3", | 386 | "id": "6bdf5024-d451-46b3-a5c0-813692f6cfa3", | ||
| 346 | "name": "solids", | 387 | "name": "solids", | ||
| 347 | "state": "active", | 388 | "state": "active", | ||
| 348 | "vocabulary_id": null | 389 | "vocabulary_id": null | ||
| 349 | } | 390 | } | ||
| 350 | ], | 391 | ], | ||
| 351 | "title": "QM9", | 392 | "title": "QM9", | ||
| 352 | "type": "dataset", | 393 | "type": "dataset", | ||
| 353 | "version": "" | 394 | "version": "" | ||
| 354 | } | 395 | } |