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Artificial intelligence for advanced functional materials: exploring current and future directions

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dc.contributor.authorMalica, Cristianoen
dc.contributor.authorNovoselov, Kostya S.en
dc.contributor.authorBarnard, Amanda S.en
dc.contributor.authorKalinin, Sergei V.en
dc.contributor.authorSpurgeon, Steven R.en
dc.contributor.authorReuter, Karstenen
dc.contributor.authorAlducin, Maiteen
dc.contributor.authorDeringer, Volker L.en
dc.contributor.authorCsányi, Gáboren
dc.contributor.authorMarzari, Nicolaen
dc.contributor.authorHuang, Shirongen
dc.contributor.authorCuniberti, Gianaurelioen
dc.contributor.authorDeng, Qiushien
dc.contributor.authorOrdejón, Pabloen
dc.contributor.authorCole, Ivanen
dc.contributor.authorChoudhary, Kamalen
dc.contributor.authorHippalgaonkar, Kedaren
dc.contributor.authorZhu, Ruimingen
dc.contributor.authorvon Lilienfeld, O. Anatoleen
dc.contributor.authorHibat-Allah, Mohameden
dc.contributor.authorCarrasquilla, Juanen
dc.contributor.authorCisotto, Giuliaen
dc.contributor.authorZancanaro, Albertoen
dc.contributor.authorWenzel, Wolfgangen
dc.contributor.authorFerrari, Andrea C.en
dc.contributor.authorUstyuzhanin, Andreyen
dc.contributor.authorRoche, Stephanen
dc.date.accessioned2025-06-11T09:36:28Z
dc.date.available2025-06-11T09:36:28Z
dc.date.issued2025-03-19en
dc.description.abstractThis perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicine, composites, nanoelectronics or quantum technologies. It gives a current view of experts in the field, insisting on challenges and opportunities provided by the development of large materials databases, novel schemes for implementing AI into materials production and characterization as well as progress in the quest of simulating physical and chemical properties of realistic atomic models reaching the trillion atoms scale and with near ab initio accuracy.en
dc.description.sponsorshipC M acknowledges the support by the European Commission through the MaX Centre of Excellence for supercomputing applications (grant number 101093374). C M and N M acknowledge support from the Deutsche Forschungsgemeinschaft (DFG) under Germany's Excellence Strategy (EXC 2077, No. 390741603, University Allowance, University of Bremen) and Lucio Colombi Ciacchi, the host of the 'U Bremen Excellence Chair Program'. S R acknowledges funding from 2021 SGR 00997, funded by Generalitat de Catalunya and Grant PID2022-138283NB-I00 funded by MICIU/AEI/ 10.13039/501100011033 and by 'ERDF/EU'. ICN2 is funded by the CERCA Programme/Generalitat de Catalunya and supported by the Severo Ochoa Centres of Excellence programme, Grant CEX2021-001214-S, funded by MCIN/AEI/10.13039.501100011033. K S N and A U acknowledge support by the Ministry of Education, Singapore, under its Research Centre of Excellence award to the Institute for Functional Intelligent Materials (I-FIM, project No. EDUNC-33-18-279-V12) and National Research Foundation, Singapore under its AI Singapore Programme (AISG Award No: AISG3-RP-2022-028). M A acknowledges financial support from the Spanish MCIN/AEI/10.13039/501100011033 (Grant No. PID2022-140163NB-I00), Gobierno Vasco-UPV/EHU (Project No. IT1569-22), and the Basque Government Education Departments' IKUR program, also co-funded by the European NextGenerationEU action through the Spanish Plan de Recuperacion, Transformacion y Resiliencia (PRTR). V L D acknowledges support from UK Research and Innovation [grant number EP/X016188/1]. O A v L acknowledges the support by the Natural Sciences and Engineering Research Council of Canada (NSERC), [funding reference number RGPIN-2023-04853], the University of Toronto's Acceleration Consortium via the Canada First Research Excellence Fund, grant number: CFREF-2022-00042, the Ed Clark Chair of Advanced Materials, a Canada CIFAR AI Chair, the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 772834). W W acknowledges the support by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy for the Excellence Cluster '3D Matter Made to Order' (Grant No. EXC-2082/1-390761711) and by the Carl Zeiss Foundation.en
dc.description.statusPeer-revieweden
dc.format.extent20en
dc.identifier.otherWOS:001473720000001en
dc.identifier.otherORCID:/0000-0002-4784-2382/work/185262556en
dc.identifier.scopus105003766969en
dc.identifier.urihttp://www.scopus.com/inward/record.url?scp=105003766969&partnerID=8YFLogxKen
dc.identifier.urihttps://hdl.handle.net/1885/733758484
dc.language.isoenen
dc.provenanceOriginal content from this work may be used under the terms of the Creative Commons Attribution 4.0 licenceen
dc.rights © 2025 The Author(s). en
dc.sourceJPhys Materialsen
dc.subjectartificial intelligence (AI)en
dc.subjectmachine learning (ML)en
dc.subjectmaterials scienceen
dc.titleArtificial intelligence for advanced functional materials: exploring current and future directionsen
dc.typeJournal articleen
dspace.entity.typePublicationen
local.contributor.affiliationMalica, Cristiano; University of Bremenen
local.contributor.affiliationNovoselov, Kostya S.; National University of Singaporeen
local.contributor.affiliationBarnard, Amanda S.; School of Computing, ANU College of Systems and Society, The Australian National Universityen
local.contributor.affiliationKalinin, Sergei V.; University of Tennessee, Knoxvilleen
local.contributor.affiliationSpurgeon, Steven R.; National Renewable Energy Laboratory (NREL)en
local.contributor.affiliationReuter, Karsten; Fritz Haber Institute of the Max Planck Societyen
local.contributor.affiliationAlducin, Maite; Centro de Física de Materiales (CFM/MPC)en
local.contributor.affiliationDeringer, Volker L.; University of Oxforden
local.contributor.affiliationCsányi, Gábor; University of Cambridgeen
local.contributor.affiliationMarzari, Nicola; University of Bremenen
local.contributor.affiliationHuang, Shirong; Technische Universität Dresdenen
local.contributor.affiliationCuniberti, Gianaurelio; Technische Universität Dresdenen
local.contributor.affiliationDeng, Qiushi; Royal Melbourne Institute of Technology Universityen
local.contributor.affiliationOrdejón, Pablo; Catalan Institute of Nanoscience and Nanotechnologyen
local.contributor.affiliationCole, Ivan; Australian National Universityen
local.contributor.affiliationChoudhary, Kamal; National Institute of Standards and Technologyen
local.contributor.affiliationHippalgaonkar, Kedar; Nanyang Technological Universityen
local.contributor.affiliationZhu, Ruiming; Nanyang Technological Universityen
local.contributor.affiliationvon Lilienfeld, O. Anatole; University of Torontoen
local.contributor.affiliationHibat-Allah, Mohamed; Vector Instituteen
local.contributor.affiliationCarrasquilla, Juan; Swiss Federal Institute of Technology Zurichen
local.contributor.affiliationCisotto, Giulia; University of Triesteen
local.contributor.affiliationZancanaro, Alberto; University of Paduaen
local.contributor.affiliationWenzel, Wolfgang; Karlsruhe Institute of Technologyen
local.contributor.affiliationFerrari, Andrea C.; University of Cambridgeen
local.contributor.affiliationUstyuzhanin, Andrey; National University of Singaporeen
local.contributor.affiliationRoche, Stephan; Catalan Institute of Nanoscience and Nanotechnologyen
local.identifier.citationvolume8en
local.identifier.doi10.1088/2515-7639/adc29den
local.identifier.pure81ef4038-7374-4bdd-bbb8-5a31f776ff99en
local.identifier.urlhttps://www.scopus.com/pages/publications/105003766969en
local.type.statusPublisheden

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