{"id":"https://openalex.org/W4416017151","doi":"https://doi.org/10.1145/3746252.3761660","title":"Towards Rational Pesticide Design with Graph Machine Learning Models for Ecotoxicology","display_name":"Towards Rational Pesticide Design with Graph Machine Learning Models for Ecotoxicology","publication_year":2025,"publication_date":"2025-11-08","ids":{"openalex":"https://openalex.org/W4416017151","doi":"https://doi.org/10.1145/3746252.3761660"},"language":null,"primary_location":{"id":"doi:10.1145/3746252.3761660","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3746252.3761660","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 34th ACM International Conference on Information and Knowledge Management","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1145/3746252.3761660","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5077243404","display_name":"Jakub Adamczyk","orcid":"https://orcid.org/0000-0003-4336-4288"},"institutions":[{"id":"https://openalex.org/I23574469","display_name":"Krakow University of Economics","ror":"https://ror.org/0262te083","country_code":"PL","type":"education","lineage":["https://openalex.org/I23574469"]},{"id":"https://openalex.org/I4210092770","display_name":"Cracow University of Technology","ror":null,"country_code":"PL","type":null,"lineage":["https://openalex.org/I4210092770"]},{"id":"https://openalex.org/I686019","display_name":"AGH University of Krakow","ror":"https://ror.org/00bas1c41","country_code":"PL","type":"education","lineage":["https://openalex.org/I686019"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Jakub Adamczyk","raw_affiliation_strings":["Faculty of Computer Science, AGH University of Krakow, Cracow, Poland"],"raw_orcid":"https://orcid.org/0000-0003-4336-4288","affiliations":[{"raw_affiliation_string":"Faculty of Computer Science, AGH University of Krakow, Cracow, Poland","institution_ids":["https://openalex.org/I686019","https://openalex.org/I4210092770","https://openalex.org/I23574469"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5077243404"],"corresponding_institution_ids":["https://openalex.org/I23574469","https://openalex.org/I4210092770","https://openalex.org/I686019"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.28801852,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"6777","last_page":"6780"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11641","display_name":"Insect and Pesticide Research","score":0.6238999962806702,"subfield":{"id":"https://openalex.org/subfields/1109","display_name":"Insect Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11641","display_name":"Insect and Pesticide Research","score":0.6238999962806702,"subfield":{"id":"https://openalex.org/subfields/1109","display_name":"Insect Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.09489999711513519,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.024000000208616257,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.6682999730110168},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5565000176429749},{"id":"https://openalex.org/keywords/suite","display_name":"Suite","score":0.52920001745224},{"id":"https://openalex.org/keywords/pesticide","display_name":"Pesticide","score":0.3100000023841858},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.28760001063346863}],"concepts":[{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6834999918937683},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.6682999730110168},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.60589998960495},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5735999941825867},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5565000176429749},{"id":"https://openalex.org/C79581498","wikidata":"https://www.wikidata.org/wiki/Q1367530","display_name":"Suite","level":2,"score":0.52920001745224},{"id":"https://openalex.org/C161176658","wikidata":"https://www.wikidata.org/wiki/Q131656","display_name":"Pesticide","level":2,"score":0.3100000023841858},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.28760001063346863},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.2752000093460083},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.26899999380111694},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.26600000262260437}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3746252.3761660","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3746252.3761660","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 34th ACM International Conference on Information and Knowledge Management","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.1145/3746252.3761660","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3746252.3761660","pdf_url":null,"source":null,"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 34th ACM International Conference on Information and Knowledge Management","raw_type":"proceedings-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1986357594","https://openalex.org/W2151697120","https://openalex.org/W2594183968","https://openalex.org/W2777416523","https://openalex.org/W2925177113","https://openalex.org/W2970196665","https://openalex.org/W3014385893","https://openalex.org/W3207161423","https://openalex.org/W4210375308","https://openalex.org/W4310273071","https://openalex.org/W4321606696","https://openalex.org/W4382565041","https://openalex.org/W4403947974","https://openalex.org/W4406016459"],"related_works":[],"abstract_inverted_index":{"This":[0],"research":[1],"focuses":[2],"on":[3,30,44,100],"rational":[4],"pesticide":[5,45,116],"design,":[6],"using":[7],"graph":[8,62,67],"machine":[9,56],"learning":[10,57],"to":[11,47,84,86,111],"accelerate":[12],"the":[13,32,36,40,89,112],"development":[14],"of":[15,38,55,115],"safer,":[16],"eco-friendly":[17],"agrochemicals,":[18,87],"inspired":[19],"by":[20],"in":[21,24,79],"silico":[22],"methods":[23,77],"drug":[25],"discovery.":[26,117],"With":[27],"an":[28],"emphasis":[29],"ecotoxicology,":[31],"initial":[33],"contributions":[34],"include":[35],"creation":[37],"ApisTox,":[39],"largest":[41],"curated":[42],"dataset":[43],"toxicity":[46],"honey":[48],"bees.":[49],"We":[50],"conducted":[51],"a":[52,102],"broad":[53],"evaluation":[54],"(ML)":[58],"models":[59,93,109],"for":[60,91],"molecular":[61,65],"classification,":[63],"including":[64],"fingerprints,":[66],"kernels,":[68],"GNNs,":[69],"and":[70,94,106],"pretrained":[71],"transformers.":[72],"The":[73],"results":[74],"show":[75],"that":[76],"successful":[78],"medicinal":[80],"chemistry":[81],"often":[82],"fail":[83],"generalize":[85],"underscoring":[88],"need":[90],"domain-specific":[92],"benchmarks.":[95],"Future":[96],"work":[97],"will":[98],"focus":[99],"developing":[101],"comprehensive":[103],"benchmarking":[104],"suite":[105],"designing":[107],"ML":[108],"tailored":[110],"unique":[113],"challenges":[114]},"counts_by_year":[],"updated_date":"2025-11-08T23:25:12.792448","created_date":"2025-11-08T00:00:00"}
