Changes

On December 2, 2024 at 10:01:53 PM UTC, admin:
Set author of QM9 dataset to Ramakrishnan et al. (previously Stephan Günnemann)
Updated description of QM9 dataset from
The QM9 dataset contains approximately 130,000 molecules made up of H, C, N, O, and F atoms along with 13 quantum chemical properties (e.g., atomization energy, HOMO, and LUMO) for each molecule calculated using a hybrid quantum simulation.
to
The dataset used in this paper is a collection of chemical compounds, with each compound represented by a set of features extracted using the Chemistry Development Kit (CDK). The dataset is used to demonstrate the effectiveness of the Deep Archetypal Analysis (DAA) model in learning meaningful representations of chemical space.
Added the following tags to QM9 dataset
Changed value of field defined_in to https://doi.org/10.48550/arXiv.1906.00957 in QM9 dataset
Changed value of field citation to ['https://doi.org/10.48550/arXiv.2106.09575', 'https://doi.org/10.1088/2632-2153/ab9c3e', 'https://doi.org/10.48550/arXiv.2007.03513', 'https://doi.org/10.48550/arXiv.2402.14017', 'https://doi.org/10.48550/arXiv.2002.00815', 'https://doi.org/10.1002/aic.17971', 'https://doi.org/10.48550/arXiv.2011.14115'] in QM9 dataset
Changed value of field landing_page to https://doi.org/10.1038/sdata.2014.22 in QM9 dataset
Deleted resource Original Metadata from QM9 dataset
              
    
          
          
        
        
            f 1 { f 1 {
            2   "access_rights": "", 2   "access_rights": "",
            n 3   "author": "Stephan G\u00fcnnemann", n 3   "author": "Ramakrishnan et al.",
            4   "author_email": "", 4   "author_email": "",
            5   "citation": [ 5   "citation": [
            n n 6     "https://doi.org/10.48550/arXiv.2106.09575",
            7     "https://doi.org/10.1088/2632-2153/ab9c3e",
            6     "https://doi.org/10.48550/arXiv.2003.03123", 8     "https://doi.org/10.48550/arXiv.2007.03513",
            9     "https://doi.org/10.48550/arXiv.2402.14017",
            10     "https://doi.org/10.48550/arXiv.2002.00815",
            11     "https://doi.org/10.1002/aic.17971",
            7     "https://doi.org/10.48550/arXiv.2011.07929" 12     "https://doi.org/10.48550/arXiv.2011.14115"
            8   ], 13   ],
            9   "creator_user_id": "17755db4-395a-4b3b-ac09-e8e3484ca700", 14   "creator_user_id": "17755db4-395a-4b3b-ac09-e8e3484ca700",
            n 10   "defined_in": "https://doi.org/10.48550/arXiv.2009.12710", n 15   "defined_in": "https://doi.org/10.48550/arXiv.1906.00957",
            11   "doi": "10.57702/xhp58yns", 16   "doi": "10.57702/xhp58yns",
            12   "doi_date_published": "2024-11-25", 17   "doi_date_published": "2024-11-25",
            13   "doi_publisher": "TIB", 18   "doi_publisher": "TIB",
            14   "doi_status": true, 19   "doi_status": true,
            15   "domain": "https://service.tib.eu/ldmservice", 20   "domain": "https://service.tib.eu/ldmservice",
            n 16   "extra_authors": [ n 21   "groups": [
            17     { 22     {
            n 18       "extra_author": "Johannes Gasteiger", n 23       "description": "",
            19       "orcid": "" 24       "display_name": "Chemical Properties",
            25       "id": "88383251-0a1e-46e6-b5d9-14a652e43784",
            26       "image_display_url": "",
            27       "name": "chemical-properties",
            28       "title": "Chemical Properties"
            20     }, 29     },
            21     { 30     {
            n 22       "extra_author": "Janek Gro\u00df", n 31       "description": "",
            23       "orcid": "" 32       "display_name": "Chemical Space",
            33       "id": "7bd4fa55-ffe7-4a88-9cf3-56280d8dc446",
            34       "image_display_url": "",
            35       "name": "chemical-space",
            36       "title": "Chemical Space"
            37     },
            38     {
            39       "description": "",
            40       "display_name": "Chemistry",
            41       "id": "c0f36b78-cd17-4792-8301-60807bc5a9ac",
            42       "image_display_url": "",
            43       "name": "chemistry",
            44       "title": "Chemistry"
            45     },
            46     {
            47       "description": "",
            48       "display_name": "Fuel Design",
            49       "id": "a8430c9f-77d1-4b16-b49f-1c5ec292fd28",
            50       "image_display_url": "",
            51       "name": "fuel-design",
            52       "title": "Fuel Design"
            53     },
            54     {
            55       "description": "",
            56       "display_name": "Machine Learning",
            57       "id": "1d8623c9-adbd-4f91-be1e-53847c4ac32a",
            58       "image_display_url": "",
            59       "name": "machine-learning",
            60       "title": "Machine Learning"
            61     },
            62     {
            63       "description": "",
            64       "display_name": "Materials Science",
            65       "id": "4cd332f8-2491-4b21-a705-494ae90dd95c",
            66       "image_display_url": "",
            67       "name": "materials-science",
            68       "title": "Materials Science"
            69     },
            70     {
            71       "description": "",
            72       "display_name": "Molecular Chemistry",
            73       "id": "d4a4a323-8255-4972-ad55-94eb046ab4f3",
            74       "image_display_url": "",
            75       "name": "molecular-chemistry",
            76       "title": "Molecular Chemistry"
            77     },
            78     {
            79       "description": "",
            80       "display_name": "Molecular Dynamics",
            81       "id": "f65a2f63-8ebc-45ae-80f0-3e132b50f26b",
            82       "image_display_url": "",
            83       "name": "molecular-dynamics",
            84       "title": "Molecular Dynamics"
            85     },
            86     {
            87       "description": "",
            88       "display_name": "Molecular Modeling",
            89       "id": "f41949b2-e5c8-4ce4-a39f-fe69921e1cde",
            90       "image_display_url": "",
            91       "name": "molecular-modeling",
            92       "title": "Molecular Modeling"
            93     },
            94     {
            95       "description": "",
            96       "display_name": "Molecular Properties",
            97       "id": "e8683a01-66f3-40be-aa05-9d5bcfe979d4",
            98       "image_display_url": "",
            99       "name": "molecular-properties",
            100       "title": "Molecular Properties"
            101     },
            102     {
            103       "description": "",
            104       "display_name": "Quantum Chemistry",
            105       "id": "fd04895f-f184-4e0c-b219-0995398b8904",
            106       "image_display_url": "",
            107       "name": "quantum-chemistry",
            108       "title": "Quantum Chemistry"
            109     },
            110     {
            111       "description": "",
            112       "display_name": "Quantum Mechanics",
            113       "id": "46463471-e3c1-4e7a-b5a6-ed2ec8277a4f",
            114       "image_display_url": "",
            115       "name": "quantum-mechanics",
            116       "title": "Quantum Mechanics"
            24     } 117     }
            25   ], 118   ],
            n 26   "groups": [], n 
            27   "id": "64503b2d-3cbb-4272-b5e4-e495b5f08bf0", 119   "id": "64503b2d-3cbb-4272-b5e4-e495b5f08bf0",
            28   "isopen": false, 120   "isopen": false,
            n 29   "landing_page": "http://quantum-machine.org/datasets/", n 121   "landing_page": "https://doi.org/10.1038/sdata.2014.22",
            30   "license_title": null, 122   "license_title": null,
            31   "link_orkg": "", 123   "link_orkg": "",
            32   "metadata_created": "2024-11-25T14:44:41.390838", 124   "metadata_created": "2024-11-25T14:44:41.390838",
            n 33   "metadata_modified": "2024-11-25T14:44:41.787950", n 125   "metadata_modified": "2024-12-02T22:01:52.526806",
            34   "name": "qm9-dataset", 126   "name": "qm9-dataset",
            n 35   "notes": "The QM9 dataset contains approximately 130,000 molecules  n 127   "notes": "The dataset used in this paper is a collection of chemical 
            36 made up of H, C, N, O, and F atoms along with 13 quantum chemical  128 compounds, with each compound represented by a set of features 
            37 properties (e.g., atomization energy, HOMO, and LUMO) for each  129 extracted using the Chemistry Development Kit (CDK). The dataset is 
            38 molecule calculated using a hybrid quantum simulation.", 130 used to demonstrate the effectiveness of the Deep Archetypal Analysis 
            131 (DAA) model in learning meaningful representations of chemical 
            132 space.",
            39   "num_resources": 1, 133   "num_resources": 0,
            40   "num_tags": 0, 134   "num_tags": 20,
            41   "organization": { 135   "organization": {
            42     "approval_status": "approved", 136     "approval_status": "approved",
            43     "created": "2024-11-25T12:11:38.292601", 137     "created": "2024-11-25T12:11:38.292601",
            44     "description": "", 138     "description": "",
            45     "id": "079d46db-32df-4b48-91f3-0a8bc8f69559", 139     "id": "079d46db-32df-4b48-91f3-0a8bc8f69559",
            46     "image_url": "", 140     "image_url": "",
            47     "is_organization": true, 141     "is_organization": true,
            48     "name": "no-organization", 142     "name": "no-organization",
            49     "state": "active", 143     "state": "active",
            50     "title": "No Organization", 144     "title": "No Organization",
            51     "type": "organization" 145     "type": "organization"
            52   }, 146   },
            53   "owner_org": "079d46db-32df-4b48-91f3-0a8bc8f69559", 147   "owner_org": "079d46db-32df-4b48-91f3-0a8bc8f69559",
            54   "private": false, 148   "private": false,
            55   "relationships_as_object": [], 149   "relationships_as_object": [],
            56   "relationships_as_subject": [], 150   "relationships_as_subject": [],
            n 57   "resources": [ n 151   "resources": [],
            58     { 152   "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": "bfbfe9a7-c963-4c5e-9927-01b218136b0e", 
            84       "last_modified": "2024-11-25T14:44:41.781057", 
            85       "metadata_modified": "2024-11-25T14:44:41.791023", 
            86       "mimetype": "application/json", 
            87       "mimetype_inner": null, 
            88       "name": "Original Metadata", 
            89       "package_id": "64503b2d-3cbb-4272-b5e4-e495b5f08bf0", 
            90       "position": 0, 
            91       "resource_type": null, 
            92       "size": 1298, 
            93       "state": "active", 153   "state": "active",
            94       "url":  154   "tags": [
            95 resource/bfbfe9a7-c963-4c5e-9927-01b218136b0e/download/metadata.json", 155     {
            96       "url_type": "upload" 156       "display_name": "Chemistry",
            157       "id": "b279ae85-dacc-4221-8ddb-84811254dd3b",
            158       "name": "Chemistry",
            159       "state": "active",
            160       "vocabulary_id": null
            161     },
            162     {
            163       "display_name": "Fuel Design",
            164       "id": "a29c28a7-9f05-4003-8879-cc13db299339",
            165       "name": "Fuel Design",
            166       "state": "active",
            167       "vocabulary_id": null
            168     },
            169     {
            170       "display_name": "Graph Neural Networks",
            171       "id": "8c619694-1a66-4a7d-bcda-bb2d6265d082",
            172       "name": "Graph Neural Networks",
            173       "state": "active",
            174       "vocabulary_id": null
            175     },
            176     {
            177       "display_name": "Machine Learning",
            178       "id": "c4f3defc-ca48-45a9-9217-ce35bd3ed73c",
            179       "name": "Machine Learning",
            180       "state": "active",
            181       "vocabulary_id": null
            182     },
            183     {
            184       "display_name": "Materials Science",
            185       "id": "eb9a16df-c6d9-448b-8d15-0afff8c86e7b",
            186       "name": "Materials Science",
            187       "state": "active",
            188       "vocabulary_id": null
            189     },
            190     {
            191       "display_name": "Molecular Dynamics",
            192       "id": "3e042b83-591c-4e1f-9be8-10a601f890e2",
            193       "name": "Molecular Dynamics",
            194       "state": "active",
            195       "vocabulary_id": null
            196     },
            197     {
            198       "display_name": "Molecular Graphs",
            199       "id": "591a20d8-2c75-4ab9-bcfa-7959ca167c65",
            200       "name": "Molecular Graphs",
            201       "state": "active",
            202       "vocabulary_id": null
            203     },
            204     {
            205       "display_name": "Molecular Property Prediction",
            206       "id": "4b9f2afd-1c40-4fd4-99d7-11a894639823",
            207       "name": "Molecular Property Prediction",
            208       "state": "active",
            209       "vocabulary_id": null
            210     },
            211     {
            212       "display_name": "QM9",
            213       "id": "789f74bf-5e58-44af-83d1-5bc831803b26",
            214       "name": "QM9",
            215       "state": "active",
            216       "vocabulary_id": null
            217     },
            218     {
            219       "display_name": "Quantum Chemistry",
            220       "id": "b4c9fc12-af33-4a0b-aca5-f13f64c019de",
            221       "name": "Quantum Chemistry",
            222       "state": "active",
            223       "vocabulary_id": null
            224     },
            225     {
            226       "display_name": "atomic positions",
            227       "id": "6af9aeb6-3d3a-40a8-a4a4-104c20bcdba9",
            228       "name": "atomic positions",
            229       "state": "active",
            230       "vocabulary_id": null
            231     },
            232     {
            233       "display_name": "chemical compounds",
            234       "id": "11e2fd2c-30c4-42e6-b61a-7afca11ca909",
            235       "name": "chemical compounds",
            236       "state": "active",
            237       "vocabulary_id": null
            238     },
            239     {
            240       "display_name": "chemical space",
            241       "id": "37ef1342-c7ec-425c-9f0e-ddbcc01ffb5f",
            242       "name": "chemical space",
            243       "state": "active",
            244       "vocabulary_id": null
            245     },
            246     {
            247       "display_name": "machine learning",
            248       "id": "9e42784b-6ee7-47e8-a69a-28b8c510212b",
            249       "name": "machine learning",
            250       "state": "active",
            251       "vocabulary_id": null
            252     },
            253     {
            254       "display_name": "molecular characteristics",
            255       "id": "c8448faf-551b-4de1-97e0-d0e812f21575",
            256       "name": "molecular characteristics",
            257       "state": "active",
            258       "vocabulary_id": null
            259     },
            260     {
            261       "display_name": "molecular properties",
            262       "id": "f799284d-135c-4d8e-873a-4a6f18c24c8c",
            263       "name": "molecular properties",
            264       "state": "active",
            265       "vocabulary_id": null
            266     },
            267     {
            268       "display_name": "organic molecules",
            269       "id": "987e3960-35c1-4280-8a29-7e6db074beba",
            270       "name": "organic molecules",
            271       "state": "active",
            272       "vocabulary_id": null
            273     },
            274     {
            275       "display_name": "quantum chemistry",
            276       "id": "cc36ea4e-35bd-4510-a992-fb5872c4f2c5",
            277       "name": "quantum chemistry",
            278       "state": "active",
            279       "vocabulary_id": null
            280     },
            281     {
            282       "display_name": "quantum mechanics",
            283       "id": "8234976b-6b09-4457-8dea-722250cb662c",
            284       "name": "quantum mechanics",
            285       "state": "active",
            286       "vocabulary_id": null
            287     },
            288     {
            289       "display_name": "small molecules",
            290       "id": "d324b2b1-12ad-4843-9515-204d89fb85cb",
            291       "name": "small molecules",
            292       "state": "active",
            293       "vocabulary_id": null
            97     } 294     }
            98   ], 295   ],
            t 99   "services_used_list": "", t 
            100   "state": "active", 
            101   "tags": [], 
            102   "title": "QM9 dataset", 296   "title": "QM9 dataset",
            103   "type": "dataset", 297   "type": "dataset",
            104   "version": "" 298   "version": ""
            105 } 299 }