{"id":"https://openalex.org/W4385488675","doi":"https://doi.org/10.1109/ijcnn54540.2023.10191051","title":"PCVAE: A Physics-informed Neural Network for Determining the Symmetry and Geometry of Crystals","display_name":"PCVAE: A Physics-informed Neural Network for Determining the Symmetry and Geometry of Crystals","publication_year":2023,"publication_date":"2023-06-18","ids":{"openalex":"https://openalex.org/W4385488675","doi":"https://doi.org/10.1109/ijcnn54540.2023.10191051"},"language":"en","primary_location":{"id":"doi:10.1109/ijcnn54540.2023.10191051","is_oa":false,"landing_page_url":"https://doi.org/10.1109/ijcnn54540.2023.10191051","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2023 International Joint Conference on Neural Networks (IJCNN)","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101134350","display_name":"Ke Liu","orcid":"https://orcid.org/0009-0007-8635-2830"},"institutions":[{"id":"https://openalex.org/I168879160","display_name":"Zhejiang University of Science and Technology","ror":"https://ror.org/05mx0wr29","country_code":"CN","type":"education","lineage":["https://openalex.org/I168879160"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ke Liu","raw_affiliation_strings":["College of Computer Science and Technology, Zhejiang University,China","College of Computer Science and Technology, Zhejiang University, China","ZJU-Hangzhou Global Scientific and Technological Innovation Center, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University,China","institution_ids":["https://openalex.org/I168879160"]},{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University, China","institution_ids":["https://openalex.org/I168879160"]},{"raw_affiliation_string":"ZJU-Hangzhou Global Scientific and Technological Innovation Center, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046279405","display_name":"Shangde Gao","orcid":"https://orcid.org/0000-0003-2218-2872"},"institutions":[{"id":"https://openalex.org/I168879160","display_name":"Zhejiang University of Science and Technology","ror":"https://ror.org/05mx0wr29","country_code":"CN","type":"education","lineage":["https://openalex.org/I168879160"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shangde Gao","raw_affiliation_strings":["College of Computer Science and Technology, Zhejiang University,China","College of Computer Science and Technology, Zhejiang University, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University,China","institution_ids":["https://openalex.org/I168879160"]},{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University, China","institution_ids":["https://openalex.org/I168879160"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024429682","display_name":"Kaifan Yang","orcid":"https://orcid.org/0000-0003-4063-5927"},"institutions":[{"id":"https://openalex.org/I168879160","display_name":"Zhejiang University of Science and Technology","ror":"https://ror.org/05mx0wr29","country_code":"CN","type":"education","lineage":["https://openalex.org/I168879160"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kaifan Yang","raw_affiliation_strings":["College of Computer Science and Technology, Zhejiang University,China","College of Computer Science and Technology, Zhejiang University, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University,China","institution_ids":["https://openalex.org/I168879160"]},{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University, China","institution_ids":["https://openalex.org/I168879160"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018679708","display_name":"Yuqiang Han","orcid":"https://orcid.org/0000-0003-1565-961X"},"institutions":[{"id":"https://openalex.org/I168879160","display_name":"Zhejiang University of Science and Technology","ror":"https://ror.org/05mx0wr29","country_code":"CN","type":"education","lineage":["https://openalex.org/I168879160"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuqiang Han","raw_affiliation_strings":["College of Computer Science and Technology, Zhejiang University,China","College of Computer Science and Technology, Zhejiang University, China","ZJU-Hangzhou Global Scientific and Technological Innovation Center, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University,China","institution_ids":["https://openalex.org/I168879160"]},{"raw_affiliation_string":"College of Computer Science and Technology, Zhejiang University, China","institution_ids":["https://openalex.org/I168879160"]},{"raw_affiliation_string":"ZJU-Hangzhou Global Scientific and Technological Innovation Center, China","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5101134350"],"corresponding_institution_ids":["https://openalex.org/I168879160"],"apc_list":null,"apc_paid":null,"fwci":0.1961,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.40615861,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":95},"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9943000078201294,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9923999905586243,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/symmetry","display_name":"Symmetry (geometry)","score":0.6038106679916382},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.5890324711799622},{"id":"https://openalex.org/keywords/crystal","display_name":"Crystal (programming language)","score":0.5481087565422058},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4746031165122986},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.44949105381965637},{"id":"https://openalex.org/keywords/crystal-structure-prediction","display_name":"Crystal structure prediction","score":0.43230748176574707},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.43070849776268005},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3992968499660492},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.38762083649635315},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.36130291223526},{"id":"https://openalex.org/keywords/theoretical-physics","display_name":"Theoretical physics","score":0.3524013161659241},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2627910375595093},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.19695815443992615},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.16325998306274414},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.16020247340202332}],"concepts":[{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.6038106679916382},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.5890324711799622},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.5481087565422058},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4746031165122986},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.44949105381965637},{"id":"https://openalex.org/C84947059","wikidata":"https://www.wikidata.org/wiki/Q5191417","display_name":"Crystal structure prediction","level":3,"score":0.43230748176574707},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.43070849776268005},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3992968499660492},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.38762083649635315},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.36130291223526},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.3524013161659241},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2627910375595093},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.19695815443992615},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16325998306274414},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16020247340202332},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/ijcnn54540.2023.10191051","is_oa":false,"landing_page_url":"https://doi.org/10.1109/ijcnn54540.2023.10191051","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2023 International Joint Conference on Neural Networks (IJCNN)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Life in Land","score":0.5899999737739563,"id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1579978384","https://openalex.org/W1930624869","https://openalex.org/W1959608418","https://openalex.org/W1984389479","https://openalex.org/W1992985800","https://openalex.org/W1994624373","https://openalex.org/W2039224564","https://openalex.org/W2062065599","https://openalex.org/W2076498834","https://openalex.org/W2158327254","https://openalex.org/W2167510172","https://openalex.org/W2170254950","https://openalex.org/W2188365844","https://openalex.org/W2464725281","https://openalex.org/W2804765537","https://openalex.org/W2806294570","https://openalex.org/W2933118606","https://openalex.org/W2962770929","https://openalex.org/W2979285519","https://openalex.org/W2997100726","https://openalex.org/W3038100938","https://openalex.org/W3081267000","https://openalex.org/W3100710928","https://openalex.org/W3159176610","https://openalex.org/W3161883761","https://openalex.org/W3162011170","https://openalex.org/W4285601941","https://openalex.org/W4288102734","https://openalex.org/W6640963894","https://openalex.org/W6684372118","https://openalex.org/W6687045409","https://openalex.org/W6768104975","https://openalex.org/W6795208335"],"related_works":["https://openalex.org/W2091732774","https://openalex.org/W1979123604","https://openalex.org/W2122719185","https://openalex.org/W618285221","https://openalex.org/W2557989796","https://openalex.org/W1967181841","https://openalex.org/W2045554694","https://openalex.org/W2327488075","https://openalex.org/W2164272775","https://openalex.org/W2313973809"],"abstract_inverted_index":{"The":[0,153],"symmetry":[1,120],"and":[2,12,23,37,81,121,155],"geometry":[3,122],"of":[4,44,51,60,129,151],"a":[5,110,130,137],"crystal":[6,16,24,89,131,141],"fundamentally":[7],"determine":[8],"its":[9],"various":[10,73,127],"physical":[11],"chemical":[13,65,94],"properties.":[14],"However,":[15],"structure":[17,25,49,59,142],"prediction,":[18],"including":[19],"space":[20],"group":[21],"determination":[22],"optimization,":[26],"remains":[27],"an":[28],"ongoing":[29],"challenge":[30],"because":[31],"traditional":[32],"DFT-based":[33],"approaches":[34],"are":[35,157],"time-":[36],"computational-intensive":[38],"even":[39],"for":[40,83],"one":[41,93],"specific":[42],"set":[43],"material,":[45],"not":[46],"to":[47,72,92,117],"mention":[48],"prediction":[50],"massive":[52,61],"materials.":[53],"This":[54],"paper":[55],"determines":[56],"the":[57,147],"geometric":[58],"crystals":[62],"solely":[63],"from":[64,67],"formulae":[66],"scratch.":[68],"In":[69],"addition,":[70],"due":[71],"phases":[74,128],"or":[75,101],"changing":[76],"environmental":[77],"conditions,":[78],"different":[79],"pressure":[80],"temperature":[82],"example,":[84],"there":[85],"could":[86],"be":[87],"multiple":[88],"structures":[90],"corresponding":[91],"formula":[95],"(MS4OF),":[96],"which":[97],"has":[98],"been":[99],"overlooked":[100],"poorly":[102],"addressed":[103],"in":[104,140],"previous":[105],"research.":[106],"Hereby,":[107],"we":[108],"propose":[109],"Physics-informed":[111],"Conditional":[112],"Variational":[113],"Auto":[114],"Encoder":[115],"(PCVAE)":[116],"encode":[118],"possible":[119],"distribution":[123],"as":[124,126],"well":[125],"with":[132],"Gaussian":[133],"distributions.":[134],"PCVAE":[135],"achieves":[136],"new":[138],"state-of-the-art":[139],"prediction.":[143],"Extensive":[144],"experiments":[145],"demonstrate":[146],"strong":[148],"predictive":[149],"power":[150],"PCVAE.":[152],"code":[154],"datasets":[156],"available":[158],"at":[159],"https://github.com/zjuKeLiu/PCVAE.":[160]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
