{"id":"https://openalex.org/W4407693571","doi":"https://doi.org/10.1021/acs.jcim.4c02038","title":"Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start","display_name":"Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start","publication_year":2025,"publication_date":"2025-02-18","ids":{"openalex":"https://openalex.org/W4407693571","doi":"https://doi.org/10.1021/acs.jcim.4c02038","pmid":"https://pubmed.ncbi.nlm.nih.gov/39964951"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02038","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02038","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5100398604","display_name":"Yifan Wang","orcid":"https://orcid.org/0009-0001-7914-5952"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Yifan Wang","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003678661","display_name":"Lorenz Fleitmann","orcid":"https://orcid.org/0000-0002-6350-5116"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]},{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH","DE"],"is_corresponding":false,"raw_author_name":"Lorenz Fleitmann","raw_affiliation_strings":["Energy & Process Systems Engineering, ETH Zurich, Tannenstr. 3, 8092 Zurich, Switzerland","Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Energy & Process Systems Engineering, ETH Zurich, Tannenstr. 3, 8092 Zurich, Switzerland","institution_ids":["https://openalex.org/I35440088"]},{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009234269","display_name":"Lukas Ra\u00dfpe-Lange","orcid":"https://orcid.org/0000-0001-7550-9117"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Lukas Ra\u00dfpe-Lange","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054263137","display_name":"Niklas von der A\u00dfen","orcid":"https://orcid.org/0000-0001-8855-9420"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Niklas von der Assen","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054788795","display_name":"Andr\u00e9 Bardow","orcid":"https://orcid.org/0000-0002-3831-0691"},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Andr\u00e9 Bardow","raw_affiliation_strings":["Energy & Process Systems Engineering, ETH Zurich, Tannenstr. 3, 8092 Zurich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Energy & Process Systems Engineering, ETH Zurich, Tannenstr. 3, 8092 Zurich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050082199","display_name":"Kai Leonhard","orcid":"https://orcid.org/0000-0001-6231-6957"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Kai Leonhard","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, Schinkelstr. 8, 52062 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5050082199"],"corresponding_institution_ids":["https://openalex.org/I887968799"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.03321758,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"5","first_page":"2513","last_page":"2529"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10998","display_name":"Heat Transfer and Optimization","score":0.7991999983787537,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10998","display_name":"Heat Transfer and Optimization","score":0.7991999983787537,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11975","display_name":"Evolutionary Algorithms and Applications","score":0.7792999744415283,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.7616000175476074,"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/computer-science","display_name":"Computer science","score":0.5166090130805969},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.4947656989097595},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.44561222195625305},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.33084017038345337},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2994692027568817}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5166090130805969},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.4947656989097595},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.44561222195625305},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.33084017038345337},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2994692027568817}],"mesh":[{"descriptor_ui":"D000098434","descriptor_name":"Genetic Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098434","descriptor_name":"Genetic Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019800","descriptor_name":"Phenol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c02038","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02038","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39964951","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39964951","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.4300000071525574,"id":"https://metadata.un.org/sdg/13","display_name":"Climate action"}],"awards":[{"id":"https://openalex.org/G1354695261","display_name":null,"funder_award_id":"390919832","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G3572145204","display_name":null,"funder_award_id":"2186","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W860598205","https://openalex.org/W1562424368","https://openalex.org/W1659842140","https://openalex.org/W1718899436","https://openalex.org/W1826740954","https://openalex.org/W1964667833","https://openalex.org/W1975147762","https://openalex.org/W1989943035","https://openalex.org/W1990177275","https://openalex.org/W1991286793","https://openalex.org/W1999638776","https://openalex.org/W2012969516","https://openalex.org/W2022476850","https://openalex.org/W2038702914","https://openalex.org/W2041146183","https://openalex.org/W2045785825","https://openalex.org/W2051810242","https://openalex.org/W2068110511","https://openalex.org/W2078048835","https://openalex.org/W2100585889","https://openalex.org/W2397480710","https://openalex.org/W2410535045","https://openalex.org/W2492137715","https://openalex.org/W2525803753","https://openalex.org/W2535433376","https://openalex.org/W2624596966","https://openalex.org/W2794130733","https://openalex.org/W2797324131","https://openalex.org/W2844713602","https://openalex.org/W2900694120","https://openalex.org/W2914542247","https://openalex.org/W2948020893","https://openalex.org/W2987620995","https://openalex.org/W3089022612","https://openalex.org/W3094704314","https://openalex.org/W3113317199","https://openalex.org/W3160687760","https://openalex.org/W3174376639","https://openalex.org/W3180625569","https://openalex.org/W3196725991","https://openalex.org/W4200447136","https://openalex.org/W4292313198","https://openalex.org/W4309836242","https://openalex.org/W4310993776","https://openalex.org/W4319069705","https://openalex.org/W4322577691","https://openalex.org/W4364320922","https://openalex.org/W4386347293","https://openalex.org/W4387617009","https://openalex.org/W4389480206","https://openalex.org/W4391755193","https://openalex.org/W4393075199","https://openalex.org/W4400656170"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2051487156","https://openalex.org/W2073681303","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109"],"abstract_inverted_index":{"More":[0],"sustainable":[1],"chemical":[2],"processes":[3],"require":[4],"the":[5,64,90,104,132,162,165,188,196,209],"selection":[6],"of":[7,84,89,131,190,219],"suitable":[8],"molecules,":[9,179],"which":[10],"can":[11,32],"be":[12],"supported":[13],"by":[14],"computer-aided":[15],"molecular":[16,24,75,101,105,184,220],"design":[17,76,106,149],"(CAMD).":[18],"CAMD":[19],"often":[20],"generates":[21],"and":[22,37,78,119,154,180,217],"evaluates":[23],"structures":[25],"using":[26],"genetic":[27,30,55,70,133],"algorithms.":[28],"However,":[29],"algorithms":[31],"suffer":[33],"from":[34,97,157],"slow":[35],"convergence,":[36,173],"might":[38],"yield":[39],"suboptimal":[40],"solutions.":[41,159],"In":[42],"response":[43],"to":[44,52,94,136,148,161],"these":[45],"challenges,":[46],"this":[47],"work":[48],"presents":[49],"a":[50,54,69,98,115,121,128,170],"method":[51,61,92,126,141],"fine-tune":[53],"algorithm":[56,71],"for":[57,72,80,151,195],"CAMD.":[58],"The":[59,86,139,199],"proposed":[60,91,140],"builds":[62],"on":[63],"COSMO-CAMD":[65,167,211],"framework":[66,107,168,212],"that":[67],"utilizes":[68],"solving":[73],"optimization-based":[74],"problems":[77],"COSMO-RS":[79],"predicting":[81],"physical":[82],"properties":[83],"molecules.":[85],"key":[87],"idea":[88],"is":[93,142,202],"integrate":[95],"results":[96],"fast":[99],"large-scale":[100],"screening":[102],"into":[103],"through":[108],"an":[109],"automated":[110],"fragmentation":[111],"procedure.":[112],"By":[113],"generating":[114],"promising":[116],"initial":[117],"population":[118],"constructing":[120],"tailored":[122,183],"fragment":[123],"library,":[124],"our":[125],"enables":[127],"targeted":[129],"initialization":[130],"algorithm,":[134],"referred":[135],"as":[137],"warm-start.":[138],"applied":[143],"in":[144,187,204],"two":[145,191],"case":[146],"studies":[147],"solvents":[150,193],"extracting":[152],"\u03b3-valerolactone":[153],"phenol,":[155],"respectively,":[156],"aqueous":[158],"Compared":[160],"benchmark":[163],"method,":[164],"warm-started":[166,210],"achieves":[169],"70%":[171],"faster":[172],"discovers":[174],"4-fold":[175],"more":[176],"top-performing":[177],"candidate":[178],"identifies":[181],"seven":[182],"fragments,":[185],"culminating":[186],"discovery":[189],"novel":[192],"specifically":[194],"phenol":[197],"case.":[198],"optimal":[200],"solvent":[201],"found":[203],"all":[205],"computational":[206],"runs.":[207],"Overall,":[208],"significantly":[213],"improves":[214],"efficiency,":[215],"effectiveness,":[216],"robustness":[218],"design.":[221]},"counts_by_year":[],"updated_date":"2025-12-23T23:11:35.936235","created_date":"2025-10-10T00:00:00"}