Changes

On December 2, 2024 at 5:56:24 PM UTC, admin:
Set author of QM9 to Junde Li (previously Raghunathan Ramakrishnan)
Updated description of QM9 from
The QM9 dataset contains approximately 133,000 organic molecules composed of elements such as H, C, N, O, and F, used for predicting molecular properties like internal energy.
to
A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original molecule from the fingerprint.
Added the following tags to QM9
Changed value of field defined_in to https://doi.org/10.48550/arXiv.2305.07508 in QM9
Changed value of field extra_authors to [{'extra_author': 'Swaroop Ghosh', 'orcid': ''}] in QM9
Changed value of field citation to ['https://doi.org/10.48550/arXiv.2112.12563', 'https://doi.org/10.48550/arXiv.2307.15429', 'https://doi.org/10.48550/arXiv.2310.02970', 'https://doi.org/10.48550/arXiv.2207.08023', 'https://doi.org/10.48550/arXiv.2212.00449', 'https://doi.org/10.48550/arXiv.2402.12269', 'https://doi.org/10.48550/arXiv.2010.06477', 'https://doi.org/10.1038/s41524-022-00863-y'] in QM9
Changed value of field landing_page to https://doi.org/10.1039/C4CC40091F in QM9
Deleted resource Original Metadata from QM9
              
    
          
          
        
        
            f 1 { f 1 {
            2   "access_rights": "", 2   "access_rights": "",
            n 3   "author": "Raghunathan Ramakrishnan", n 3   "author": "Junde Li",
            4   "author_email": "", 4   "author_email": "",
            n 5   "citation": [], n 5   "citation": [
            6     "https://doi.org/10.48550/arXiv.2112.12563",
            7     "https://doi.org/10.48550/arXiv.2307.15429",
            8     "https://doi.org/10.48550/arXiv.2310.02970",
            9     "https://doi.org/10.48550/arXiv.2207.08023",
            10     "https://doi.org/10.48550/arXiv.2212.00449",
            11     "https://doi.org/10.48550/arXiv.2402.12269",
            12     "https://doi.org/10.48550/arXiv.2010.06477",
            13     "https://doi.org/10.1038/s41524-022-00863-y"
            14   ],
            6   "creator_user_id": "17755db4-395a-4b3b-ac09-e8e3484ca700", 15   "creator_user_id": "17755db4-395a-4b3b-ac09-e8e3484ca700",
            n 7   "defined_in": "https://doi.org/10.48550/arXiv.1810.09751", n 16   "defined_in": "https://doi.org/10.48550/arXiv.2305.07508",
            8   "doi": "10.57702/exp0m45r", 17   "doi": "10.57702/exp0m45r",
            9   "doi_date_published": "2024-11-25", 18   "doi_date_published": "2024-11-25",
            10   "doi_publisher": "TIB", 19   "doi_publisher": "TIB",
            11   "doi_status": true, 20   "doi_status": true,
            12   "domain": "https://service.tib.eu/ldmservice", 21   "domain": "https://service.tib.eu/ldmservice",
            13   "extra_authors": [ 22   "extra_authors": [
            14     { 23     {
            n 15       "extra_author": "Pavlo O Dral", n 24       "extra_author": "Swaroop Ghosh",
            16       "orcid": "" 
            17     }, 
            18     { 
            19       "extra_author": "Matthias Rupp", 
            20       "orcid": "" 
            21     }, 
            22     { 
            23       "extra_author": "O Anatole von Lilienfeld", 
            24       "orcid": "" 25       "orcid": ""
            25     } 26     }
            26   ], 27   ],
            n 27   "groups": [], n 28   "groups": [
            29     {
            30       "description": "",
            31       "display_name": "3D Molecule Generation",
            32       "id": "7f211e5d-a05c-4a84-adc2-a2a425d201cd",
            33       "image_display_url": "",
            34       "name": "3d-molecule-generation",
            35       "title": "3D Molecule Generation"
            36     },
            37     {
            38       "description": "",
            39       "display_name": "Chemical Database",
            40       "id": "04ebef53-4112-4003-96a7-a60b55a4dfc7",
            41       "image_display_url": "",
            42       "name": "chemical-database",
            43       "title": "Chemical Database"
            44     },
            45     {
            46       "description": "",
            47       "display_name": "Chemical Molecules",
            48       "id": "179871aa-9aab-4f9e-b455-391057b55a64",
            49       "image_display_url": "",
            50       "name": "chemical-molecules",
            51       "title": "Chemical Molecules"
            52     },
            53     {
            54       "description": "",
            55       "display_name": "Chemical compounds",
            56       "id": "a09927e2-38dc-44af-b4e0-24fb78ecd1db",
            57       "image_display_url": "",
            58       "name": "chemical-compounds",
            59       "title": "Chemical compounds"
            60     },
            61     {
            62       "description": "",
            63       "display_name": "Chemistry",
            64       "id": "c0f36b78-cd17-4792-8301-60807bc5a9ac",
            65       "image_display_url": "",
            66       "name": "chemistry",
            67       "title": "Chemistry"
            68     },
            69     {
            70       "description": "",
            71       "display_name": "Graph Convolutional Networks",
            72       "id": "f69b867e-f967-481f-81f3-643a68db6ee5",
            73       "image_display_url": "",
            74       "name": "graph-convolutional-networks",
            75       "title": "Graph Convolutional Networks"
            76     },
            77     {
            78       "description": "",
            79       "display_name": "Graph Neural Networks",
            80       "id": "eebd8b57-9537-49ea-a9af-acefc8889bb4",
            81       "image_display_url": "",
            82       "name": "graph-neural-networks",
            83       "title": "Graph Neural Networks"
            84     },
            85     {
            86       "description": "",
            87       "display_name": "Materials Science",
            88       "id": "4cd332f8-2491-4b21-a705-494ae90dd95c",
            89       "image_display_url": "",
            90       "name": "materials-science",
            91       "title": "Materials Science"
            92     },
            93     {
            94       "description": "",
            95       "display_name": "Molecular Graphs",
            96       "id": "a443fb1b-716b-4c09-a713-199ef0ace02b",
            97       "image_display_url": "",
            98       "name": "molecular-graphs",
            99       "title": "Molecular Graphs"
            100     },
            101     {
            102       "description": "",
            103       "display_name": "Molecular Properties",
            104       "id": "e8683a01-66f3-40be-aa05-9d5bcfe979d4",
            105       "image_display_url": "",
            106       "name": "molecular-properties",
            107       "title": "Molecular Properties"
            108     },
            109     {
            110       "description": "",
            111       "display_name": "Molecule Generation",
            112       "id": "d90a79c1-d7ca-4bcc-a43b-3ba6178d52a1",
            113       "image_display_url": "",
            114       "name": "molecule-generation",
            115       "title": "Molecule Generation"
            116     },
            117     {
            118       "description": "",
            119       "display_name": "Molecules",
            120       "id": "37bea1cd-19ae-40e3-8053-be65bd82c3b1",
            121       "image_display_url": "",
            122       "name": "molecules",
            123       "title": "Molecules"
            124     },
            125     {
            126       "description": "",
            127       "display_name": "Quantum Chemistry",
            128       "id": "fd04895f-f184-4e0c-b219-0995398b8904",
            129       "image_display_url": "",
            130       "name": "quantum-chemistry",
            131       "title": "Quantum Chemistry"
            132     }
            133   ],
            28   "id": "e4aa4a92-5993-4de3-af61-da898b5d378c", 134   "id": "e4aa4a92-5993-4de3-af61-da898b5d378c",
            29   "isopen": false, 135   "isopen": false,
            n 30   "landing_page": "", n 136   "landing_page": "https://doi.org/10.1039/C4CC40091F",
            31   "license_title": null, 137   "license_title": null,
            32   "link_orkg": "", 138   "link_orkg": "",
            33   "metadata_created": "2024-11-25T14:46:05.174669", 139   "metadata_created": "2024-11-25T14:46:05.174669",
            n 34   "metadata_modified": "2024-11-25T14:46:05.537583", n 140   "metadata_modified": "2024-12-02T17:56:23.668518",
            35   "name": "qm9", 141   "name": "qm9",
            n 36   "notes": "The QM9 dataset contains approximately 133,000 organic  n 142   "notes": "A dataset of small molecules for benchmarking molecule 
            37 molecules composed of elements such as H, C, N, O, and F, used for  143 generation methods. The dataset consists of fingerprints of the 
            38 predicting molecular properties like internal energy.", 144 molecules, and the goal is to predict the original molecule from the 
            145 fingerprint.",
            39   "num_resources": 1, 146   "num_resources": 0,
            40   "num_tags": 0, 147   "num_tags": 26,
            41   "organization": { 148   "organization": {
            42     "approval_status": "approved", 149     "approval_status": "approved",
            43     "created": "2024-11-25T12:11:38.292601", 150     "created": "2024-11-25T12:11:38.292601",
            44     "description": "", 151     "description": "",
            45     "id": "079d46db-32df-4b48-91f3-0a8bc8f69559", 152     "id": "079d46db-32df-4b48-91f3-0a8bc8f69559",
            46     "image_url": "", 153     "image_url": "",
            47     "is_organization": true, 154     "is_organization": true,
            48     "name": "no-organization", 155     "name": "no-organization",
            49     "state": "active", 156     "state": "active",
            50     "title": "No Organization", 157     "title": "No Organization",
            51     "type": "organization" 158     "type": "organization"
            52   }, 159   },
            53   "owner_org": "079d46db-32df-4b48-91f3-0a8bc8f69559", 160   "owner_org": "079d46db-32df-4b48-91f3-0a8bc8f69559",
            54   "private": false, 161   "private": false,
            55   "relationships_as_object": [], 162   "relationships_as_object": [],
            56   "relationships_as_subject": [], 163   "relationships_as_subject": [],
            n 57   "resources": [ n 164   "resources": [],
            58     { 165   "services_used_list": "",
            59       "cache_last_updated": null, 
            60       "cache_url": null, 
            61       "created": "2024-11-25T15:30:26", 
            62       "data": [ 
            63         "dcterms:title", 
            64         "dcterms:accessRights", 
            65         "dcterms:creator", 
            66         "dcterms:description", 
            67         "dcterms:issued", 
            68         "dcterms:language", 
            69         "dcterms:identifier", 
            70         "dcat:theme", 
            71         "dcterms:type", 
            72         "dcat:keyword", 
            73         "dcat:landingPage", 
            74         "dcterms:hasVersion", 
            75         "dcterms:format", 
            76         "mls:task", 
            77         "datacite:isDescribedBy" 
            78       ], 
            79       "description": "The json representation of the dataset with its  
            80 distributions based on DCAT.", 
            81       "format": "JSON", 
            82       "hash": "", 
            83       "id": "384d7412-79fc-4a5d-94b6-c52a97ff7862", 
            84       "last_modified": "2024-11-25T14:46:05.531165", 
            85       "metadata_modified": "2024-11-25T14:46:05.540389", 
            86       "mimetype": "application/json", 
            87       "mimetype_inner": null, 
            88       "name": "Original Metadata", 
            89       "package_id": "e4aa4a92-5993-4de3-af61-da898b5d378c", 
            90       "position": 0, 
            91       "resource_type": null, 
            92       "size": 805, 
            93       "state": "active", 166   "state": "active",
            94       "url":  167   "tags": [
            95 resource/384d7412-79fc-4a5d-94b6-c52a97ff7862/download/metadata.json", 168     {
            96       "url_type": "upload" 169       "display_name": "3D molecular geometry",
            170       "id": "8aaa9296-6ccd-42f5-80ac-147f4efc6617",
            171       "name": "3D molecular geometry",
            172       "state": "active",
            173       "vocabulary_id": null
            174     },
            175     {
            176       "display_name": "3D molecule generation",
            177       "id": "03939f4b-faea-486e-a12b-ed024aea760b",
            178       "name": "3D molecule generation",
            179       "state": "active",
            180       "vocabulary_id": null
            181     },
            182     {
            183       "display_name": "Chemical Database",
            184       "id": "6bc4640f-702d-448e-a703-5f265afaed01",
            185       "name": "Chemical Database",
            186       "state": "active",
            187       "vocabulary_id": null
            188     },
            189     {
            190       "display_name": "Chemical Molecules",
            191       "id": "e94b7074-9a38-49b1-9fef-c8584034069f",
            192       "name": "Chemical Molecules",
            193       "state": "active",
            194       "vocabulary_id": null
            195     },
            196     {
            197       "display_name": "Chemical compounds",
            198       "id": "0053a1b4-e4f2-4b30-acab-3f304c7916b5",
            199       "name": "Chemical compounds",
            200       "state": "active",
            201       "vocabulary_id": null
            202     },
            203     {
            204       "display_name": "Chemistry",
            205       "id": "b279ae85-dacc-4221-8ddb-84811254dd3b",
            206       "name": "Chemistry",
            207       "state": "active",
            208       "vocabulary_id": null
            209     },
            210     {
            211       "display_name": "Density Functional Theory",
            212       "id": "1f7dfa6b-c5ee-4b97-8600-eacce97de413",
            213       "name": "Density Functional Theory",
            214       "state": "active",
            215       "vocabulary_id": null
            216     },
            217     {
            218       "display_name": "Drug discovery",
            219       "id": "8dbbd679-b2f4-44bf-938a-a2571ea3c5db",
            220       "name": "Drug discovery",
            221       "state": "active",
            222       "vocabulary_id": null
            223     },
            224     {
            225       "display_name": "Graph Neural Networks",
            226       "id": "8c619694-1a66-4a7d-bcda-bb2d6265d082",
            227       "name": "Graph Neural Networks",
            228       "state": "active",
            229       "vocabulary_id": null
            230     },
            231     {
            232       "display_name": "Graph attention networks",
            233       "id": "3cda7094-6dc0-481d-a6ac-321b6c46e01f",
            234       "name": "Graph attention networks",
            235       "state": "active",
            236       "vocabulary_id": null
            237     },
            238     {
            239       "display_name": "Molecular graphs",
            240       "id": "75b4baee-9a59-4411-b1ca-67af13c96de9",
            241       "name": "Molecular graphs",
            242       "state": "active",
            243       "vocabulary_id": null
            244     },
            245     {
            246       "display_name": "Molecule Generation",
            247       "id": "c3a3ea8b-54bf-400c-86a1-9b5841a926ed",
            248       "name": "Molecule Generation",
            249       "state": "active",
            250       "vocabulary_id": null
            251     },
            252     {
            253       "display_name": "Molecule Reconstruction",
            254       "id": "bc34a8d2-4e9a-43d0-94a2-39c6a45dd70a",
            255       "name": "Molecule Reconstruction",
            256       "state": "active",
            257       "vocabulary_id": null
            258     },
            259     {
            260       "display_name": "Molecules",
            261       "id": "7526901e-8646-4910-89a7-69b416f1477b",
            262       "name": "Molecules",
            263       "state": "active",
            264       "vocabulary_id": null
            265     },
            266     {
            267       "display_name": "QM9",
            268       "id": "789f74bf-5e58-44af-83d1-5bc831803b26",
            269       "name": "QM9",
            270       "state": "active",
            271       "vocabulary_id": null
            272     },
            273     {
            274       "display_name": "Quantum Chemistry",
            275       "id": "b4c9fc12-af33-4a0b-aca5-f13f64c019de",
            276       "name": "Quantum Chemistry",
            277       "state": "active",
            278       "vocabulary_id": null
            279     },
            280     {
            281       "display_name": "drug design",
            282       "id": "afeb0df8-0b0e-44a4-95a0-708786425497",
            283       "name": "drug design",
            284       "state": "active",
            285       "vocabulary_id": null
            286     },
            287     {
            288       "display_name": "electron density",
            289       "id": "55ad4d77-3830-4754-b03a-1ffd262374ab",
            290       "name": "electron density",
            291       "state": "active",
            292       "vocabulary_id": null
            293     },
            294     {
            295       "display_name": "heavy atoms",
            296       "id": "45aabc47-373b-4e0c-8a27-f51180e7a541",
            297       "name": "heavy atoms",
            298       "state": "active",
            299       "vocabulary_id": null
            300     },
            301     {
            302       "display_name": "liquids",
            303       "id": "2f3f8be4-c396-41d2-81c3-5f7bd92c4222",
            304       "name": "liquids",
            305       "state": "active",
            306       "vocabulary_id": null
            307     },
            308     {
            309       "display_name": "molecular properties",
            310       "id": "f799284d-135c-4d8e-873a-4a6f18c24c8c",
            311       "name": "molecular properties",
            312       "state": "active",
            313       "vocabulary_id": null
            314     },
            315     {
            316       "display_name": "molecule generation",
            317       "id": "888e3058-99a3-4c10-8032-ff3cbc956c30",
            318       "name": "molecule generation",
            319       "state": "active",
            320       "vocabulary_id": null
            321     },
            322     {
            323       "display_name": "molecules",
            324       "id": "a0078ca2-b511-4d79-b701-f207357a4557",
            325       "name": "molecules",
            326       "state": "active",
            327       "vocabulary_id": null
            328     },
            329     {
            330       "display_name": "quantum chemistry",
            331       "id": "cc36ea4e-35bd-4510-a992-fb5872c4f2c5",
            332       "name": "quantum chemistry",
            333       "state": "active",
            334       "vocabulary_id": null
            335     },
            336     {
            337       "display_name": "small organic molecules",
            338       "id": "768b7f41-9aa5-4b47-acb5-34c4435ea3af",
            339       "name": "small organic molecules",
            340       "state": "active",
            341       "vocabulary_id": null
            342     },
            343     {
            344       "display_name": "solids",
            345       "id": "6bdf5024-d451-46b3-a5c0-813692f6cfa3",
            346       "name": "solids",
            347       "state": "active",
            348       "vocabulary_id": null
            97     } 349     }
            98   ], 350   ],
            t 99   "services_used_list": "", t 
            100   "state": "active", 
            101   "tags": [], 
            102   "title": "QM9", 351   "title": "QM9",
            103   "type": "dataset", 352   "type": "dataset",
            104   "version": "" 353   "version": ""
            105 } 354 }