{"id":"https://openalex.org/W3214987860","doi":"https://doi.org/10.1088/2632-2153/ac9c84","title":"AugLiChem: data augmentation library of chemical structures for machine learning","display_name":"AugLiChem: data augmentation library of chemical structures for machine learning","publication_year":2022,"publication_date":"2022-10-21","ids":{"openalex":"https://openalex.org/W3214987860","doi":"https://doi.org/10.1088/2632-2153/ac9c84","mag":"3214987860"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ac9c84","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac9c84","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac9c84/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac9c84/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011452751","display_name":"Rishikesh Magar","orcid":"https://orcid.org/0000-0001-6216-0518"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rishikesh Magar","raw_affiliation_strings":["Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-6216-0518","affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100409331","display_name":"Yuyang Wang","orcid":"https://orcid.org/0000-0003-0723-6246"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yuyang Wang","raw_affiliation_strings":["Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":"https://orcid.org/0000-0003-0723-6246","affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057870209","display_name":"Cooper Lorsung","orcid":"https://orcid.org/0000-0003-1410-9077"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cooper Lorsung","raw_affiliation_strings":["Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":"https://orcid.org/0000-0003-1410-9077","affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101957211","display_name":"Liang Chen","orcid":"https://orcid.org/0000-0002-3149-0239"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chen Liang","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034739166","display_name":"Hariharan Ramasubramanian","orcid":"https://orcid.org/0009-0000-1643-9745"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hariharan Ramasubramanian","raw_affiliation_strings":["Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100777625","display_name":"Peiyuan Li","orcid":"https://orcid.org/0009-0008-0019-2125"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peiyuan Li","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008745801","display_name":"Amir Barati Farimani","orcid":"https://orcid.org/0000-0002-2952-8576"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Amir Barati Farimani","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-2952-8576","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]},{"raw_affiliation_string":"Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States of America","institution_ids":["https://openalex.org/I74973139"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5008745801"],"corresponding_institution_ids":["https://openalex.org/I74973139"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":2.6965,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.91032267,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"3","issue":"4","first_page":"045015","last_page":"045015"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9406999945640564,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.8370732069015503},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7810590267181396},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.516987681388855},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5056712627410889},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5055522918701172},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5003845691680908},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.48270463943481445},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4533424377441406},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.43978258967399597},{"id":"https://openalex.org/keywords/fingerprint","display_name":"Fingerprint (computing)","score":0.4253312945365906},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.4233812093734741},{"id":"https://openalex.org/keywords/data-structure","display_name":"Data structure","score":0.4102591872215271},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.39515265822410583},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.20549044013023376},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.17326387763023376},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.08769810199737549}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.8370732069015503},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7810590267181396},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.516987681388855},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5056712627410889},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5055522918701172},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5003845691680908},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.48270463943481445},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4533424377441406},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.43978258967399597},{"id":"https://openalex.org/C2777826928","wikidata":"https://www.wikidata.org/wiki/Q3745713","display_name":"Fingerprint (computing)","level":2,"score":0.4253312945365906},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.4233812093734741},{"id":"https://openalex.org/C162319229","wikidata":"https://www.wikidata.org/wiki/Q175263","display_name":"Data structure","level":2,"score":0.4102591872215271},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.39515265822410583},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.20549044013023376},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.17326387763023376},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.08769810199737549},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"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/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/2632-2153/ac9c84","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac9c84","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac9c84/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ac9c84","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ac9c84","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ac9c84/pdf","source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.5600000023841858}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3214987860.pdf"},"referenced_works_count":142,"referenced_works":["https://openalex.org/W1553287791","https://openalex.org/W1975147762","https://openalex.org/W1988037271","https://openalex.org/W1992985800","https://openalex.org/W1999404243","https://openalex.org/W2000290293","https://openalex.org/W2022476850","https://openalex.org/W2029413789","https://openalex.org/W2151697120","https://openalex.org/W2170240176","https://openalex.org/W2187089797","https://openalex.org/W2194775991","https://openalex.org/W2251658415","https://openalex.org/W2290847742","https://openalex.org/W2530960271","https://openalex.org/W2594183968","https://openalex.org/W2604296437","https://openalex.org/W2606780347","https://openalex.org/W2610850660","https://openalex.org/W2612591418","https://openalex.org/W2624431344","https://openalex.org/W2726670313","https://openalex.org/W2746314669","https://openalex.org/W2765407302","https://openalex.org/W2766518642","https://openalex.org/W2766856748","https://openalex.org/W2775461895","https://openalex.org/W2778051509","https://openalex.org/W2786273134","https://openalex.org/W2804047946","https://openalex.org/W2806351858","https://openalex.org/W2811124557","https://openalex.org/W2884278444","https://openalex.org/W2896457183","https://openalex.org/W2900694120","https://openalex.org/W2903745629","https://openalex.org/W2907492528","https://openalex.org/W2917193084","https://openalex.org/W2919115771","https://openalex.org/W2923868908","https://openalex.org/W2945551948","https://openalex.org/W2949095042","https://openalex.org/W2950022236","https://openalex.org/W2950697450","https://openalex.org/W2950890616","https://openalex.org/W2951659295","https://openalex.org/W2951751045","https://openalex.org/W2951884431","https://openalex.org/W2952832237","https://openalex.org/W2953128081","https://openalex.org/W2954996726","https://openalex.org/W2962711740","https://openalex.org/W2962767366","https://openalex.org/W2963012544","https://openalex.org/W2963216553","https://openalex.org/W2963341956","https://openalex.org/W2963399829","https://openalex.org/W2963521729","https://openalex.org/W2963545917","https://openalex.org/W2963711743","https://openalex.org/W2963858333","https://openalex.org/W2964015378","https://openalex.org/W2964113829","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2968923792","https://openalex.org/W2971028215","https://openalex.org/W2972423375","https://openalex.org/W2990045899","https://openalex.org/W2996443485","https://openalex.org/W2996604169","https://openalex.org/W2998496395","https://openalex.org/W3005552578","https://openalex.org/W3005680577","https://openalex.org/W3011694901","https://openalex.org/W3011847211","https://openalex.org/W3026092005","https://openalex.org/W3034978746","https://openalex.org/W3035649237","https://openalex.org/W3041603413","https://openalex.org/W3049517558","https://openalex.org/W3095602948","https://openalex.org/W3098062507","https://openalex.org/W3098341425","https://openalex.org/W3100157108","https://openalex.org/W3102176376","https://openalex.org/W3102419180","https://openalex.org/W3103227378","https://openalex.org/W3104644561","https://openalex.org/W3106428938","https://openalex.org/W3108458441","https://openalex.org/W3125542198","https://openalex.org/W3125817276","https://openalex.org/W3129766184","https://openalex.org/W3132956480","https://openalex.org/W3152893301","https://openalex.org/W3156636935","https://openalex.org/W3162734203","https://openalex.org/W3174828871","https://openalex.org/W3176707157","https://openalex.org/W3178108585","https://openalex.org/W3210035614","https://openalex.org/W4214868967","https://openalex.org/W4287828570","https://openalex.org/W4289145467","https://openalex.org/W4294558607","https://openalex.org/W4295727797","https://openalex.org/W4297733535","https://openalex.org/W4297951436","https://openalex.org/W4300537282","https://openalex.org/W6685053522","https://openalex.org/W6685350579","https://openalex.org/W6687483927","https://openalex.org/W6691212626","https://openalex.org/W6695909211","https://openalex.org/W6726873649","https://openalex.org/W6735249503","https://openalex.org/W6736161267","https://openalex.org/W6736685754","https://openalex.org/W6738964360","https://openalex.org/W6743428213","https://openalex.org/W6745136726","https://openalex.org/W6746932923","https://openalex.org/W6748565628","https://openalex.org/W6751455638","https://openalex.org/W6751795773","https://openalex.org/W6753331806","https://openalex.org/W6754929296","https://openalex.org/W6755207826","https://openalex.org/W6757415572","https://openalex.org/W6757634740","https://openalex.org/W6758616918","https://openalex.org/W6760846229","https://openalex.org/W6763810570","https://openalex.org/W6767582755","https://openalex.org/W6767957595","https://openalex.org/W6771809849","https://openalex.org/W6772452955","https://openalex.org/W6774314701","https://openalex.org/W6777179611","https://openalex.org/W6780017182","https://openalex.org/W6784694379"],"related_works":["https://openalex.org/W2153037537","https://openalex.org/W2317928565","https://openalex.org/W3143892890","https://openalex.org/W2561309435","https://openalex.org/W2185159477","https://openalex.org/W2903373627","https://openalex.org/W2066666235","https://openalex.org/W158734140","https://openalex.org/W2988249053","https://openalex.org/W2127121938"],"abstract_inverted_index":{"Abstract":[0],"Machine":[1],"learning":[2],"(ML)":[3],"has":[4],"demonstrated":[5,142],"the":[6,53,60,75,114,125,143,152],"promise":[7],"for":[8,25,79,84,96,158,166],"accurate":[9,22],"and":[10,16,39,48,68,88,100,140],"efficient":[11],"property":[12,28],"prediction":[13],"of":[14,42,55,62,116,161],"molecules":[15,89],"crystalline":[17,86],"materials.":[18],"To":[19],"develop":[20],"highly":[21],"ML":[23,56,98,117],"models":[24,99,150],"chemical":[26,43,80,167],"structure":[27],"prediction,":[29],"datasets":[30],"with":[31,147],"sufficient":[32,40],"samples":[33],"are":[34,90],"required.":[35],"However,":[36],"obtaining":[37],"clean":[38],"data":[41,63,76],"properties":[44],"can":[45,93,130],"be":[46,94,131],"expensive":[47],"time-consuming,":[49],"which":[50,92],"greatly":[51],"limits":[52],"performance":[54,115],"models.":[57],"Inspired":[58],"by":[59],"success":[61],"augmentations":[64,126],"in":[65],"computer":[66],"vision":[67],"natural":[69],"language":[70],"processing,":[71],"we":[72,128],"developed":[73,129],"AugLiChem:":[74],"augmentation":[77,110,164],"library":[78,165],"structures.":[81],"Augmentation":[82],"methods":[83],"both":[85],"systems":[87],"introduced,":[91],"utilized":[95],"fingerprint-based":[97],"graph":[101],"neural":[102],"networks":[103],"(GNNs).":[104],"We":[105],"show":[106],"that":[107,127],"using":[108,121],"our":[109,159],"strategies":[111],"significantly":[112],"improves":[113],"models,":[118],"especially":[119],"when":[120,145],"GNNs.":[122],"In":[123],"addition,":[124],"used":[132],"as":[133],"a":[134],"direct":[135],"plug-in":[136],"module":[137],"during":[138],"training":[139],"have":[141],"effectiveness":[144],"implemented":[146],"different":[148],"GNN":[149],"through":[151],"AugliChem":[153],"library.":[154],"The":[155],"Python-based":[156],"package":[157],"implementation":[160],"Auglichem:":[162],"Data":[163],"structures,":[168],"is":[169],"publicly":[170],"available":[171],"at:":[172],"https://github.com/BaratiLab/AugLiChem":[173],".":[174]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":16},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":3}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}