{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T17:21:22Z","timestamp":1782148882601,"version":"3.54.5"},"reference-count":143,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T00:00:00Z","timestamp":1756771200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T00:00:00Z","timestamp":1756771200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T00:00:00Z","timestamp":1756771200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006112","name":"Microsoft Research","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100006112","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100018992","name":"Fonds der Chemischen Industrie","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100018992","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,9,22]]},"DOI":"10.1021\/acs.jcim.5c01364","type":"journal-article","created":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T12:18:16Z","timestamp":1756815496000},"page":"9576-9587","source":"Crossref","is-referenced-by-count":8,"title":["Chemical Space Exploration with Artificial \u201cMindless\u201d Molecules"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4864-1758","authenticated-orcid":true,"given":"Thomas","family":"Gasevic","sequence":"first","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry","place":["Bonn, Germany"]},{"name":"University of Bonn","place":["Bonn, Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5398-4192","authenticated-orcid":true,"given":"Marcel","family":"M\u00fcller","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry","place":["Bonn, Germany"]},{"name":"University of Bonn","place":["Bonn, Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-4163-646X","authenticated-orcid":true,"given":"Jonathan","family":"Sch\u00f6ps","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry","place":["Bonn, Germany"]},{"name":"University of Bonn","place":["Bonn, Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-8212-3238","authenticated-orcid":true,"given":"Stephanie","family":"Lanius","sequence":"additional","affiliation":[{"name":"Microsoft Research AI for Science, Karl-Liebknecht-Str. 32, 10178 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2779-0749","authenticated-orcid":true,"given":"Jan","family":"Hermann","sequence":"additional","affiliation":[{"name":"Microsoft Research AI for Science, Karl-Liebknecht-Str. 32, 10178 Berlin, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5844-4371","authenticated-orcid":true,"given":"Stefan","family":"Grimme","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry","place":["Bonn, Germany"]},{"name":"University of Bonn","place":["Bonn, Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1659-8206","authenticated-orcid":true,"given":"Andreas","family":"Hansen","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry","place":["Bonn, Germany"]},{"name":"University of Bonn","place":["Bonn, Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,9,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ar500432k"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00632"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-025-00954-0"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.4c00220"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00598-4"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cn3000422"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00752"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC00554A"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c06833"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/D4FD00063C"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2021.05.019"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/tx500145h"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-022-05263-2"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biodatasci-122120-124216"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01063"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-018-0337-2"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.0c01303"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/cr200107z"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202205735"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2017.1333644"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1126\/science.aah5975"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1126\/science.aam9364"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1126\/science.aam9550"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1737"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac956"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky1075"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/ad8f13"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.058301"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/15\/9\/095003"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-021-00812-2"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2014.22"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC05720A"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-020-0473-z"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00083"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00675"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-022-01288-4"},{"key":"ref37\/cit37","unstructured":"Levine, D. S.The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models, 2025."},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP04913G"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja902302h"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ci300415d"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ct800511q"},{"key":"ref42\/cit42","unstructured":"Khan, D.; Benali, A.; Kim, S. Y. H.; von Rudorff, G. F.; von Lilienfeld, O. A.\n                      Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr\n                      , 2024."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-025-04720-7"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/D4SC02358G"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5c00512"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0341-z"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.2c01860"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c13467"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00118"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01176"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1493"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.4c08263"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800987"},{"key":"ref54\/cit54","unstructured":"TURBOMOLE\nGmbH,\n                      TURBOMOLE V7.9, a development\nof University of Karlsruhe\nand Forschungszentrum Karlsruhe GmbH, 1989\u20132007\n                      , 2025; https:\/\/www.turbomole.org\/."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.70019"},{"key":"ref56\/cit56","first-page":"36","volume":"39","author":"Shelby J.","year":"1998","journal-title":"Phys. Chem. Glas."},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/cm502689x"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201501887"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201604682"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP03072F"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.471637"},{"key":"ref62\/cit62","unstructured":"https:\/\/www.faccts.de\/docs\/orca\/6.0\/manual\/contents\/detailed\/stabilityanalysis.html, [Accessed 06-08-2025]."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00617"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.4993215"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/ct500725e"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00843"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00554"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00799"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b01141"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00192"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01129"},{"key":"ref74\/cit74","unstructured":"Werner, H.J.MOLPRO, version 2025.1, a package of ab initio programs. 2025; see https:\/\/www.molpro.net."},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005081"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1039\/D3CP06217A"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.82"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00270"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00801"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27248"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202004239"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-007-0233-4"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.2174\/1573409911309010011"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1667-x"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.8326202"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01694"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1063\/1.4907719"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.33.8822"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1063\/1.2370993"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01082"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c02405"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c03077"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1063\/5.0041008"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.146401"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC00705H"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1021\/jp050536c"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1063\/5.0086040"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1063\/1.1626543"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp54374a"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1063\/1.4952647"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00717"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1063\/5.0174988"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1021\/jp5005506"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1021\/ct100466k"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c01294"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1063\/1.5025226"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1063\/1.3244209"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23317"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1063\/1.5012601"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1063\/5.0040021"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1063\/1.4927476"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1063\/5.0133026"},{"key":"ref200\/cit200","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2025-bjxvt"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1039\/D4SC08572H"},{"key":"ref119\/cit119","unstructured":"Wood, B. M.UMA: A Family of Universal Models for Atoms, 2025."},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1007\/s002149900101"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1063\/1.1305880"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1063\/1.1622924"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref125\/cit125","doi-asserted-by":"publisher","DOI":"10.1063\/1.5090222"},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP00502A"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1039\/D4CP01514B"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.103.063004"},{"key":"ref129\/cit129","doi-asserted-by":"publisher","DOI":"10.1021\/ct200644w"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1063\/1.3521275"},{"key":"ref131\/cit131","unstructured":"Stewart, J. J. P;\n                      MOPAC2016, Stewart Computational Chemistry, Colorado Springs, CO, USA\n                      , 2016, http:\/\/OpenMOPAC.net."},{"key":"ref132\/cit132","unstructured":"GitHub\u2500facebookresearch\/fairchem:\nFAIR Chemistry\u2019s library of machine learning methods for chemistry\u2500github.com. https:\/\/github.com\/facebookresearch\/fairchem, [Accessed 04-06-2025]."},{"key":"ref133\/cit133","unstructured":"s-DFT-D3 at GitHub, https:\/\/github.com\/dftd3\/simple-dftd3 [Accessed 06-02-2025]."},{"key":"ref134\/cit134","doi-asserted-by":"publisher","DOI":"10.21105\/joss.07169"},{"key":"ref135\/cit135","unstructured":"DFT-D4\nat GitHub, https:\/\/github.com\/dftd4\/dftd4 [Accessed 06-02-2025]."},{"key":"ref136\/cit136","doi-asserted-by":"publisher","DOI":"10.1063\/1.1390175"},{"key":"ref137\/cit137","unstructured":"GitHub\u2500isayevlab\/AIMNet2\u2500github.com. https:\/\/github.com\/isayevlab\/AIMNet2, [Accessed 04-06-2025]."},{"key":"ref138\/cit138","doi-asserted-by":"publisher","DOI":"10.1063\/1.2137315"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.1063\/1.2222365"},{"key":"ref140\/cit140","doi-asserted-by":"publisher","DOI":"10.1063\/1.2436882"},{"key":"ref141\/cit141","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00546"},{"key":"ref142\/cit142","doi-asserted-by":"crossref","unstructured":"Surzhikova, E.; Proppe, J. regAL: Python Package for Active Learning of Regression Problems, 2024. 10.48550\/arXiv.2410.17917","DOI":"10.1088\/2632-2153\/addf11"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01364","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01364","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,22]],"date-time":"2025-09-22T08:10:33Z","timestamp":1758528633000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01364"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,2]]},"references-count":143,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2025,9,22]]}},"alternative-id":["10.1021\/acs.jcim.5c01364"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01364","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-rdsd0-v2","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv-2025-rdsd0","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,9,2]]}}}