{"id":"https://openalex.org/W4411025531","doi":"https://doi.org/10.3390/sym17060873","title":"Add-GNN: A Dual-Representation Fusion Molecular Property Prediction Based on Graph Neural Networks with Additive Attention","display_name":"Add-GNN: A Dual-Representation Fusion Molecular Property Prediction Based on Graph Neural Networks with Additive Attention","publication_year":2025,"publication_date":"2025-06-04","ids":{"openalex":"https://openalex.org/W4411025531","doi":"https://doi.org/10.3390/sym17060873"},"language":"en","primary_location":{"id":"doi:10.3390/sym17060873","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym17060873","pdf_url":"https://www.mdpi.com/2073-8994/17/6/873/pdf?version=1749020042","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/17/6/873/pdf?version=1749020042","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089130253","display_name":"Ronghe Zhou","orcid":null},"institutions":[{"id":"https://openalex.org/I114117164","display_name":"University of Science and Technology Liaoning","ror":"https://ror.org/03grx7119","country_code":"CN","type":"education","lineage":["https://openalex.org/I114117164"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ronghe Zhou","raw_affiliation_strings":["School of Electronic and Information Engineering, University of Science and Technology Liaoning, Anshan 114051, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Electronic and Information Engineering, University of Science and Technology Liaoning, Anshan 114051, China","institution_ids":["https://openalex.org/I114117164"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010498426","display_name":"Yong Zhang","orcid":"https://orcid.org/0000-0002-4586-3737"},"institutions":[{"id":"https://openalex.org/I114117164","display_name":"University of Science and Technology Liaoning","ror":"https://ror.org/03grx7119","country_code":"CN","type":"education","lineage":["https://openalex.org/I114117164"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yong Zhang","raw_affiliation_strings":["School of Electronic and Information Engineering, University of Science and Technology Liaoning, Anshan 114051, China"],"raw_orcid":"https://orcid.org/0000-0002-4586-3737","affiliations":[{"raw_affiliation_string":"School of Electronic and Information Engineering, University of Science and Technology Liaoning, Anshan 114051, China","institution_ids":["https://openalex.org/I114117164"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072237318","display_name":"Kai He","orcid":"https://orcid.org/0000-0002-5534-1705"},"institutions":[{"id":"https://openalex.org/I114117164","display_name":"University of Science and Technology Liaoning","ror":"https://ror.org/03grx7119","country_code":"CN","type":"education","lineage":["https://openalex.org/I114117164"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kai He","raw_affiliation_strings":["School of Electronic and Information Engineering, University of Science and Technology Liaoning, Anshan 114051, China"],"raw_orcid":"https://orcid.org/0000-0002-5534-1705","affiliations":[{"raw_affiliation_string":"School of Electronic and Information Engineering, University of Science and Technology Liaoning, Anshan 114051, China","institution_ids":["https://openalex.org/I114117164"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5115595124","display_name":"Hao Liu","orcid":"https://orcid.org/0009-0004-2137-0892"},"institutions":[{"id":"https://openalex.org/I114117164","display_name":"University of Science and Technology Liaoning","ror":"https://ror.org/03grx7119","country_code":"CN","type":"education","lineage":["https://openalex.org/I114117164"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Liu","raw_affiliation_strings":["School of Science, University of Science and Technology Liaoning, Anshan 114051, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Science, University of Science and Technology Liaoning, Anshan 114051, China","institution_ids":["https://openalex.org/I114117164"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5010498426"],"corresponding_institution_ids":["https://openalex.org/I114117164"],"apc_list":{"value":2400,"currency":"CHF","value_usd":2896},"apc_paid":{"value":2400,"currency":"CHF","value_usd":2896},"fwci":2.7035,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.90925584,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"17","issue":"6","first_page":"873","last_page":"873"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9993000030517578,"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9714000225067139,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.6406626105308533},{"id":"https://openalex.org/keywords/dual","display_name":"Dual (grammatical number)","score":0.6345612406730652},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6044524908065796},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5363774299621582},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.490358829498291},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.48171597719192505},{"id":"https://openalex.org/keywords/fusion","display_name":"Fusion","score":0.4579471945762634},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.4412861764431},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3690694570541382},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.2933949828147888}],"concepts":[{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6406626105308533},{"id":"https://openalex.org/C2780980858","wikidata":"https://www.wikidata.org/wiki/Q110022","display_name":"Dual (grammatical number)","level":2,"score":0.6345612406730652},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6044524908065796},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5363774299621582},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.490358829498291},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.48171597719192505},{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.4579471945762634},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.4412861764431},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3690694570541382},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2933949828147888},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C124952713","wikidata":"https://www.wikidata.org/wiki/Q8242","display_name":"Literature","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3390/sym17060873","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym17060873","pdf_url":"https://www.mdpi.com/2073-8994/17/6/873/pdf?version=1749020042","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.3390/sym17060873","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym17060873","pdf_url":"https://www.mdpi.com/2073-8994/17/6/873/pdf?version=1749020042","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4411025531.pdf","grobid_xml":"https://content.openalex.org/works/W4411025531.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W1437335841","https://openalex.org/W1988037271","https://openalex.org/W1988045387","https://openalex.org/W2027224584","https://openalex.org/W2033757486","https://openalex.org/W2038702914","https://openalex.org/W2052226480","https://openalex.org/W2136132422","https://openalex.org/W2159887157","https://openalex.org/W2290847742","https://openalex.org/W2467309505","https://openalex.org/W2594183968","https://openalex.org/W2612872092","https://openalex.org/W2617717275","https://openalex.org/W2624431344","https://openalex.org/W2749279690","https://openalex.org/W2791355014","https://openalex.org/W2885195348","https://openalex.org/W2888164077","https://openalex.org/W2901411193","https://openalex.org/W2901476322","https://openalex.org/W2911964244","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2970971581","https://openalex.org/W2973114758","https://openalex.org/W2976040872","https://openalex.org/W2984339599","https://openalex.org/W2999001809","https://openalex.org/W3000478925","https://openalex.org/W3000953558","https://openalex.org/W3007309629","https://openalex.org/W3012107310","https://openalex.org/W3013263853","https://openalex.org/W3023042104","https://openalex.org/W3033251065","https://openalex.org/W3033966854","https://openalex.org/W3092619459","https://openalex.org/W3095617312","https://openalex.org/W3100157108","https://openalex.org/W3113447514","https://openalex.org/W3130274530","https://openalex.org/W3140854437","https://openalex.org/W3154492312","https://openalex.org/W3165037864","https://openalex.org/W3165369424","https://openalex.org/W3196214900","https://openalex.org/W3203782756","https://openalex.org/W3216236866","https://openalex.org/W4210436046","https://openalex.org/W4211165734","https://openalex.org/W4214817272","https://openalex.org/W4224220091","https://openalex.org/W4229075624","https://openalex.org/W4239510810","https://openalex.org/W4280602833","https://openalex.org/W4297179162","https://openalex.org/W4308988941","https://openalex.org/W4311584330","https://openalex.org/W4322102662","https://openalex.org/W4362468772","https://openalex.org/W4385367029","https://openalex.org/W4388423838","https://openalex.org/W4396720916","https://openalex.org/W6736685754","https://openalex.org/W6804122422"],"related_works":["https://openalex.org/W2062195135","https://openalex.org/W2317351040","https://openalex.org/W2952466936","https://openalex.org/W1988622314","https://openalex.org/W2393949104","https://openalex.org/W2582753012","https://openalex.org/W2099421762","https://openalex.org/W4236344264","https://openalex.org/W3046201198","https://openalex.org/W2530546662"],"abstract_inverted_index":{"Molecular":[0],"property":[1,112],"prediction,":[2,113],"as":[3,45],"one":[4],"of":[5,19,42,68,87,153,159,167,178],"the":[6,46,69,85,91,116,131,138,151,157,164,176,182,191,195,204],"important":[7],"tasks":[8],"in":[9,40,90,95,127,137],"cheminformatics,":[10],"is":[11,22,73,221],"attracting":[12],"more":[13,15,134],"and":[14,28,53,119,156,185,201,210,223],"attention.":[16],"The":[17],"structure":[18,32,39],"a":[20,29,57,64,75,100],"molecule":[21],"closely":[23],"related":[24],"to":[25,77,83,122,129,161,174,181,190],"its":[26],"properties,":[27,43],"symmetrical":[30],"molecular":[31,59,92,111,117,120,125,132],"may":[33],"differ":[34],"significantly":[35],"from":[36],"an":[37,143],"asymmetrical":[38],"terms":[41],"such":[44],"melting":[47],"point,":[48,50],"boiling":[49],"water":[51],"solubility,":[52],"so":[54],"on.":[55],"However,":[56],"single":[58],"representation":[60,67],"does":[61],"not":[62],"provide":[63],"better":[65,78,162],"overall":[66],"molecule.":[70],"And,":[71],"it":[72],"also":[74],"challenge":[76],"use":[79],"graph":[80,102,118,212],"neural":[81,103,213],"networks":[82],"aggregate":[84],"information":[86,166],"neighboring":[88,154],"nodes":[89,155],"graph.":[93],"So,":[94],"this":[96],"paper,":[97],"we":[98,141,171],"constructed":[99],"novel":[101],"network":[104,214],"with":[105],"additive":[106,144],"attention":[107,145],"(termed":[108],"Add-GNN)":[109],"for":[110],"which":[114],"fuses":[115],"descriptors":[121],"jointly":[123],"represent":[124],"features":[126,152,158],"order":[128],"make":[130],"representations":[133],"comprehensive.":[135],"Then,":[136],"message-passing":[139],"stage,":[140],"designed":[142],"mechanism":[146],"that":[147,203,217],"can":[148],"effectively":[149],"fuse":[150],"edges":[160],"capture":[163],"intrinsic":[165],"molecules.":[168],"In":[169],"addition,":[170],"applied":[172],"L2-norm":[173],"calculate":[175],"importance":[177],"each":[179],"atom":[180],"predicted":[183],"results":[184],"visualized":[186],"it,":[187],"providing":[188],"interpretability":[189],"model.":[192],"We":[193],"validated":[194],"proposed":[196,219],"model":[197,205],"on":[198],"public":[199],"datasets":[200],"showed":[202],"outperforms":[206],"graph-based":[207],"baseline":[208],"methods":[209],"some":[211],"variants,":[215],"proving":[216],"our":[218],"method":[220],"feasible":[222],"competitive.":[224]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1}],"updated_date":"2026-08-23T07:36:19.812096","created_date":"2025-10-10T00:00:00"}
