{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,9]],"date-time":"2026-04-09T06:25:03Z","timestamp":1775715903876,"version":"3.50.1"},"reference-count":18,"publisher":"Springer Science and Business Media LLC","issue":"6","license":[{"start":{"date-parts":[[2024,6,12]],"date-time":"2024-06-12T00:00:00Z","timestamp":1718150400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2024,6,12]],"date-time":"2024-06-12T00:00:00Z","timestamp":1718150400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Nat Comput Sci"],"DOI":"10.1038\/s43588-024-00636-1","type":"journal-article","created":{"date-parts":[[2024,6,12]],"date-time":"2024-06-12T10:02:47Z","timestamp":1718186567000},"page":"384-387","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Data as the next challenge in atomistic machine learning"],"prefix":"10.1038","volume":"4","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6695-1402","authenticated-orcid":false,"given":"Chiheb","family":"Ben Mahmoud","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0009-0006-7377-7146","authenticated-orcid":false,"given":"John L. A.","family":"Gardner","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6873-0278","authenticated-orcid":false,"given":"Volker L.","family":"Deringer","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2024,6,12]]},"reference":[{"key":"636_CR1","doi-asserted-by":"publisher","first-page":"547","DOI":"10.1038\/s41586-018-0337-2","volume":"559","author":"KT Butler","year":"2018","unstructured":"Butler, K. T., Davies, D. W., Cartwright, H., Isayev, O. & Walsh, A. Nature 559, 547\u2013555 (2018).","journal-title":"Nature"},{"key":"636_CR2","doi-asserted-by":"publisher","first-page":"746","DOI":"10.1038\/s41928-023-01030-x","volume":"6","author":"Y Zhou","year":"2023","unstructured":"Zhou, Y., Zhang, W., Ma, E. & Deringer, V. L. Nat. Electron. 6, 746\u2013754 (2023).","journal-title":"Nat. Electron."},{"key":"636_CR3","doi-asserted-by":"publisher","first-page":"80","DOI":"10.1038\/s41586-023-06735-9","volume":"624","author":"A Merchant","year":"2023","unstructured":"Merchant, A. et al. Nature 624, 80\u201385 (2023).","journal-title":"Nature"},{"key":"636_CR4","doi-asserted-by":"publisher","first-page":"12828","DOI":"10.1002\/anie.201703114","volume":"56","author":"J Behler","year":"2017","unstructured":"Behler, J. Angew. Chem. Int. Ed. 56, 12828\u201312840 (2017).","journal-title":"Angew. Chem. Int. Ed."},{"key":"636_CR5","doi-asserted-by":"publisher","first-page":"10142","DOI":"10.1021\/acs.chemrev.0c01111","volume":"121","author":"OT Unke","year":"2021","unstructured":"Unke, O. T. et al. Chem. Rev. 121, 10142\u201310186 (2021).","journal-title":"Chem. Rev."},{"key":"636_CR6","doi-asserted-by":"publisher","first-page":"10073","DOI":"10.1021\/acs.chemrev.1c00022","volume":"121","author":"VL Deringer","year":"2021","unstructured":"Deringer, V. L. et al. Chem. Rev. 121, 10073\u201310141 (2021).","journal-title":"Chem. Rev."},{"key":"636_CR7","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-29939-5","volume":"13","author":"S Batzner","year":"2022","unstructured":"Batzner, S. et al. Nat. Commun. 13, 2453 (2022).","journal-title":"Nat. Commun."},{"key":"636_CR8","doi-asserted-by":"publisher","first-page":"998","DOI":"10.1038\/s43588-023-00561-9","volume":"3","author":"TW Ko","year":"2023","unstructured":"Ko, T. W. & Ong, S. P. Nat. Comput. Sci. 3, 998\u20131000 (2023).","journal-title":"Nat. Comput. Sci."},{"key":"636_CR9","doi-asserted-by":"publisher","first-page":"015003","DOI":"10.1088\/2632-2153\/ad1626","volume":"5","author":"JLA Gardner","year":"2024","unstructured":"Gardner, J. L. A., Baker, K. T. & Deringer, V. L. Mach. Learn. Sci. Technol. 5, 015003 (2024).","journal-title":"Mach. Learn. Sci. Technol."},{"key":"636_CR10","doi-asserted-by":"publisher","first-page":"104105","DOI":"10.1063\/5.0099929","volume":"157","author":"JD Morrow","year":"2022","unstructured":"Morrow, J. D. & Deringer, V. L. J. Chem. Phys. 157, 104105 (2022).","journal-title":"J. Chem. Phys."},{"key":"636_CR11","unstructured":"Zhang, D. et al. Preprint at https:\/\/arxiv.org\/abs\/2312.15492 (2023)."},{"key":"636_CR12","doi-asserted-by":"publisher","first-page":"eaaw1147","DOI":"10.1126\/science.aaw1147","volume":"365","author":"F No\u00e9","year":"2019","unstructured":"No\u00e9, F., Olsson, S., K\u00f6hler, J. & Wu, H. Science 365, eaaw1147 (2019).","journal-title":"Science"},{"key":"636_CR13","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1038\/s41578-019-0101-8","volume":"4","author":"AR Oganov","year":"2019","unstructured":"Oganov, A. R., Pickard, C. J., Zhu, Q. & Needs, R. J. Nat. Rev. Mater. 4, 331\u2013348 (2019).","journal-title":"Nat. Rev. Mater."},{"key":"636_CR14","unstructured":"Batatia, I. et al. Preprint at https:\/\/arxiv.org\/abs\/2401.00096 (2024)."},{"key":"636_CR15","unstructured":"Focassio, B., Freitas, L. P. M. & Schleder, G. R. Preprint at http:\/\/arxiv.org\/abs\/2403.04217 (2024)."},{"key":"636_CR16","doi-asserted-by":"publisher","first-page":"3678","DOI":"10.1021\/acs.jctc.9b00181","volume":"15","author":"OT Unke","year":"2019","unstructured":"Unke, O. T. & Meuwly, M. J. Chem. Theory Comput. 15, 3678\u20133693 (2019).","journal-title":"J. Chem. Theory Comput."},{"key":"636_CR17","doi-asserted-by":"publisher","first-page":"505","DOI":"10.1038\/s41557-021-00716-z","volume":"13","author":"N Artrith","year":"2021","unstructured":"Artrith, N. et al. Nat. Chem. 13, 505\u2013508 (2021).","journal-title":"Nat. Chem."},{"key":"636_CR18","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-021-00981-0","volume":"8","author":"L Tedersoo","year":"2021","unstructured":"Tedersoo, L. et al. Sci. Data 8, 192 (2021).","journal-title":"Sci. Data"}],"container-title":["Nature Computational Science"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s43588-024-00636-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s43588-024-00636-1","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s43588-024-00636-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T16:14:11Z","timestamp":1719418451000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s43588-024-00636-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,12]]},"references-count":18,"journal-issue":{"issue":"6","published-online":{"date-parts":[[2024,6]]}},"alternative-id":["636"],"URL":"https:\/\/doi.org\/10.1038\/s43588-024-00636-1","relation":{},"ISSN":["2662-8457"],"issn-type":[{"value":"2662-8457","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,6,12]]},"assertion":[{"value":"12 June 2024","order":1,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}]}}