乐胖代购免代理版

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However, an accurate calculation of its value, which could potentially allow experimentalists to identify materials suitable for device applications, is very computationally expensive. Here, active machine learning algorithms are used to leverage a limited number of accurate density functional theory calculations to robustly predict the bandgap of a very large number of novel 2D heterostructures. Using this approach, a database of \u22482.2\u2009million bandgap values for various novel 2D van der Waals heterostructures is produced.<\/jats:p><\/jats:sec>","DOI":"10.1002\/aisy.202100080","type":"journal-article","created":{"date-parts":[[2021,8,23]],"date-time":"2021-08-23T05:22:48Z","timestamp":1629696168000},"update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures"],"prefix":"10.1002","volume":"3","author":[{"given":"Marco","family":"Fronzi","sequence":"first","affiliation":[{"name":"SIT Research Laboratories Shibaura Institute of Technology 3-7-5, Toyosu, Koto-ku Tokyo 135-8548 Japan"},{"name":"School of Mathematical and Physical Science University of Technology Sydney Ultimo NSW 2007 Australia"}]},{"given":"Olexandr","family":"Isayev","sequence":"additional","affiliation":[{"name":"Department of Chemistry Mellon College of Science Carnegie Mellon University Pittsburgh PA 15219 USA"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-7301-6076","authenticated-orcid":false,"given":"David A.","family":"Winkler","sequence":"additional","affiliation":[{"name":"Monash Institute of Pharmaceutical Sciences Monash University 381 Royal Parade Parkville VIC 3052 Australia"},{"name":"Department of Biochemistry and Genetics La Trobe Institute for Molecular Science La Trobe University Kingsbury Drive Bundoora VIC 3086 Australia"},{"name":"School of Pharmacy The University of Nottingham Nottingham NG7 2RD UK"}]},{"given":"Joseph G.","family":"Shapter","sequence":"additional","affiliation":[{"name":"Australian Institute for Bioengineering and Nanotechnology The University of Queensland St Lucia Brisbane Qld 4072 Australia"},{"name":"College of Science and Engineering Flinders University Bedford Park Adelaide SA 5042 Australia"}]},{"given":"Amanda V.","family":"Ellis","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering University of Melbourne Parkville VIC 3010 Australia"}]},{"given":"Peter C.","family":"Sherrell","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering University of Melbourne Parkville VIC 3010 Australia"}]},{"given":"Nick A.","family":"Shepelin","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering University of Melbourne Parkville VIC 3010 Australia"},{"name":"Laboratory for Multiscale Materials Experiments Paul Scherrer Institut Villigen CH-5232 Switzerland"}]},{"given":"Alexander","family":"Corletto","sequence":"additional","affiliation":[{"name":"Australian Institute for Bioengineering and Nanotechnology The University of Queensland St Lucia Brisbane Qld 4072 Australia"}]},{"given":"Michael J.","family":"Ford","sequence":"additional","affiliation":[{"name":"School of Mathematical and Physical Science University of Technology Sydney Ultimo NSW 2007 Australia"}]}],"member":"311","published-online":{"date-parts":[[2021,8,22]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.99.216802"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nphoton.2012.285"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.81.109"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar9001069"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41699-020-00162-4"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijhydene.2006.09.010"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C0NR00323A"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl2000743"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pmatsci.2020.100637"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8TC06050A"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/inf2.12018"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apmt.2018.12.010"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.201901347"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/adom.202000045"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0007479"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005648"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41377-020-00356-x"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.74.601"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.9b00994"},{"key":"e_1_2_8_21_1","volume":"10","author":"Kamban H. 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