{"id":"https://openalex.org/W4416531152","doi":"https://doi.org/10.1021/acs.jcim.5c02199","title":"Condensation of Force Field Parameters from Machine Learning Predicted Distributions for High-Throughput Virtual Screening Applications","display_name":"Condensation of Force Field Parameters from Machine Learning Predicted Distributions for High-Throughput Virtual Screening Applications","publication_year":2025,"publication_date":"2025-11-21","ids":{"openalex":"https://openalex.org/W4416531152","doi":"https://doi.org/10.1021/acs.jcim.5c02199","pmid":"https://pubmed.ncbi.nlm.nih.gov/41272417"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02199","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02199","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.5c02199","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074637397","display_name":"Domenico Bonanni","orcid":"https://orcid.org/0000-0001-9160-0914"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]},{"id":"https://openalex.org/I26415053","display_name":"University of L'Aquila","ror":"https://ror.org/01j9p1r26","country_code":"IT","type":"education","lineage":["https://openalex.org/I26415053"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Domenico Bonanni","raw_affiliation_strings":["Department of Physical and Chemical Sciences","Istituto Italiano di Tecnologia","University of L\u2019Aquila"],"affiliations":[{"raw_affiliation_string":"Department of Physical and Chemical Sciences","institution_ids":[]},{"raw_affiliation_string":"Istituto Italiano di Tecnologia","institution_ids":["https://openalex.org/I30771326"]},{"raw_affiliation_string":"University of L\u2019Aquila","institution_ids":["https://openalex.org/I26415053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050142664","display_name":"Yuedong Zhang","orcid":"https://orcid.org/0000-0002-2588-5808"},"institutions":[{"id":"https://openalex.org/I4210142020","display_name":"Consorzio di Bioingegneria e Informatica Medica","ror":"https://ror.org/044w95594","country_code":"IT","type":"other","lineage":["https://openalex.org/I4210142020"]},{"id":"https://openalex.org/I93860229","display_name":"Politecnico di Milano","ror":"https://ror.org/01nffqt88","country_code":"IT","type":"education","lineage":["https://openalex.org/I93860229"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Yuedong Zhang","raw_affiliation_strings":["Dipartimento di Elettronica, Informazione e Bioingegneria","Politecnico di Milano"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Elettronica, Informazione e Bioingegneria","institution_ids":["https://openalex.org/I4210142020"]},{"raw_affiliation_string":"Politecnico di Milano","institution_ids":["https://openalex.org/I93860229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059293847","display_name":"Davide Gadioli","orcid":"https://orcid.org/0000-0002-0143-0737"},"institutions":[{"id":"https://openalex.org/I4210142020","display_name":"Consorzio di Bioingegneria e Informatica Medica","ror":"https://ror.org/044w95594","country_code":"IT","type":"other","lineage":["https://openalex.org/I4210142020"]},{"id":"https://openalex.org/I93860229","display_name":"Politecnico di Milano","ror":"https://ror.org/01nffqt88","country_code":"IT","type":"education","lineage":["https://openalex.org/I93860229"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Davide Gadioli","raw_affiliation_strings":["Dipartimento di Elettronica, Informazione e Bioingegneria","Politecnico di Milano"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Elettronica, Informazione e Bioingegneria","institution_ids":["https://openalex.org/I4210142020"]},{"raw_affiliation_string":"Politecnico di Milano","institution_ids":["https://openalex.org/I93860229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053039874","display_name":"Gianluca Scarpellini","orcid":"https://orcid.org/0000-0002-3468-8902"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Gianluca Scarpellini","raw_affiliation_strings":["Istituto Italiano di Tecnologia"],"affiliations":[{"raw_affiliation_string":"Istituto Italiano di Tecnologia","institution_ids":["https://openalex.org/I30771326"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017103754","display_name":"Pietro Morerio","orcid":"https://orcid.org/0000-0001-5259-1496"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Pietro Morerio","raw_affiliation_strings":["Istituto Italiano di Tecnologia"],"affiliations":[{"raw_affiliation_string":"Istituto Italiano di Tecnologia","institution_ids":["https://openalex.org/I30771326"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046971342","display_name":"Alessio Del Bue","orcid":"https://orcid.org/0000-0002-2262-4872"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Alessio Del Bue","raw_affiliation_strings":["Istituto Italiano di Tecnologia"],"affiliations":[{"raw_affiliation_string":"Istituto Italiano di Tecnologia","institution_ids":["https://openalex.org/I30771326"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032283822","display_name":"Andrea R. Beccari","orcid":"https://orcid.org/0000-0001-6830-2695"},"institutions":[{"id":"https://openalex.org/I4210140932","display_name":"Domp\u00e9 (Italy)","ror":"https://ror.org/04erezm33","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210140932"]},{"id":"https://openalex.org/I55892964","display_name":"Andalas University","ror":"https://ror.org/04ded0672","country_code":"ID","type":"education","lineage":["https://openalex.org/I55892964"]}],"countries":["ID","IT"],"is_corresponding":false,"raw_author_name":"Andrea Rosario Beccari","raw_affiliation_strings":["Domp\u00e9 Farmaceutici S.p.A","EXSCALATE"],"affiliations":[{"raw_affiliation_string":"Domp\u00e9 Farmaceutici S.p.A","institution_ids":["https://openalex.org/I4210140932"]},{"raw_affiliation_string":"EXSCALATE","institution_ids":["https://openalex.org/I55892964"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5107950551","display_name":"Gianluca Palermo","orcid":null},"institutions":[{"id":"https://openalex.org/I4210142020","display_name":"Consorzio di Bioingegneria e Informatica Medica","ror":"https://ror.org/044w95594","country_code":"IT","type":"other","lineage":["https://openalex.org/I4210142020"]},{"id":"https://openalex.org/I93860229","display_name":"Politecnico di Milano","ror":"https://ror.org/01nffqt88","country_code":"IT","type":"education","lineage":["https://openalex.org/I93860229"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Gianluca Palermo","raw_affiliation_strings":["Dipartimento di Elettronica, Informazione e Bioingegneria","Politecnico di Milano"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Elettronica, Informazione e Bioingegneria","institution_ids":["https://openalex.org/I4210142020"]},{"raw_affiliation_string":"Politecnico di Milano","institution_ids":["https://openalex.org/I93860229"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5074637397"],"corresponding_institution_ids":["https://openalex.org/I26415053","https://openalex.org/I30771326"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.31227072,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"23","first_page":"12834","last_page":"12845"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.7818999886512756,"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":0.7818999886512756,"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":0.1274999976158142,"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":0.026000000536441803,"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/force-field","display_name":"Force field (fiction)","score":0.7669000029563904},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.47360000014305115},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4706999957561493},{"id":"https://openalex.org/keywords/inverse","display_name":"Inverse","score":0.42500001192092896},{"id":"https://openalex.org/keywords/inverse-problem","display_name":"Inverse problem","score":0.41909998655319214},{"id":"https://openalex.org/keywords/probability-distribution","display_name":"Probability distribution","score":0.4108999967575073},{"id":"https://openalex.org/keywords/condensation","display_name":"Condensation","score":0.4000000059604645},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.3783000111579895},{"id":"https://openalex.org/keywords/experimental-data","display_name":"Experimental data","score":0.3736000061035156}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7669000029563904},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5320000052452087},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.47360000014305115},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4706999957561493},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.43700000643730164},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43560001254081726},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.42500001192092896},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.42340001463890076},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.41929998993873596},{"id":"https://openalex.org/C135252773","wikidata":"https://www.wikidata.org/wiki/Q1567213","display_name":"Inverse problem","level":2,"score":0.41909998655319214},{"id":"https://openalex.org/C149441793","wikidata":"https://www.wikidata.org/wiki/Q200726","display_name":"Probability distribution","level":2,"score":0.4108999967575073},{"id":"https://openalex.org/C200093464","wikidata":"https://www.wikidata.org/wiki/Q166583","display_name":"Condensation","level":2,"score":0.4000000059604645},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.3783000111579895},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.3736000061035156},{"id":"https://openalex.org/C111335779","wikidata":"https://www.wikidata.org/wiki/Q3454686","display_name":"Reduction (mathematics)","level":2,"score":0.33329999446868896},{"id":"https://openalex.org/C21080849","wikidata":"https://www.wikidata.org/wiki/Q13611879","display_name":"Data point","level":2,"score":0.3237000107765198},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.28200000524520874},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.2806999981403351},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.275299996137619},{"id":"https://openalex.org/C190475519","wikidata":"https://www.wikidata.org/wiki/Q544384","display_name":"Massively parallel","level":2,"score":0.27079999446868896},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2696000039577484},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.26919999718666077},{"id":"https://openalex.org/C71907059","wikidata":"https://www.wikidata.org/wiki/Q223323","display_name":"Root mean square","level":2,"score":0.26669999957084656},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.26660001277923584},{"id":"https://openalex.org/C50311922","wikidata":"https://www.wikidata.org/wiki/Q898535","display_name":"Statistical ensemble","level":4,"score":0.26350000500679016},{"id":"https://openalex.org/C184389593","wikidata":"https://www.wikidata.org/wiki/Q603159","display_name":"Curve fitting","level":2,"score":0.2522999942302704},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.25189998745918274}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5c02199","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02199","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41272417","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41272417","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},{"id":"pmh:oai:pubmedcentral.nih.gov:12690595","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12690595/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:re.public.polimi.it:11311/1303269","is_oa":true,"landing_page_url":"https://pubs.acs.org/doi/full/10.1021/acs.jcim.5c02199","pdf_url":null,"source":{"id":"https://openalex.org/S4306400312","display_name":"Virtual Community of Pathological Anatomy (University of Castilla La Mancha)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I79189158","host_organization_name":"University of Castilla-La Mancha","host_organization_lineage":["https://openalex.org/I79189158"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c02199","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02199","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W1976805645","https://openalex.org/W2002042437","https://openalex.org/W2006194328","https://openalex.org/W2045730313","https://openalex.org/W2051707493","https://openalex.org/W2052818547","https://openalex.org/W2057653269","https://openalex.org/W2057715237","https://openalex.org/W2060433756","https://openalex.org/W2070753604","https://openalex.org/W2098055048","https://openalex.org/W2100816704","https://openalex.org/W2107903324","https://openalex.org/W2147421370","https://openalex.org/W2147993766","https://openalex.org/W2155430111","https://openalex.org/W2166035999","https://openalex.org/W2170507872","https://openalex.org/W2768213699","https://openalex.org/W2898021236","https://openalex.org/W2948990653","https://openalex.org/W2967766509","https://openalex.org/W3034390843","https://openalex.org/W3109230444","https://openalex.org/W3113616921","https://openalex.org/W3126679164","https://openalex.org/W3138526880","https://openalex.org/W3159653252","https://openalex.org/W4224950134","https://openalex.org/W4225405705","https://openalex.org/W4283021369","https://openalex.org/W4286655745","https://openalex.org/W4287586570","https://openalex.org/W4295096853","https://openalex.org/W4310009794","https://openalex.org/W4319162181","https://openalex.org/W4384652429","https://openalex.org/W4386592248","https://openalex.org/W4388412569","https://openalex.org/W4390306067","https://openalex.org/W4391972455","https://openalex.org/W4400048270","https://openalex.org/W4406027826","https://openalex.org/W4406385288","https://openalex.org/W4407925765","https://openalex.org/W4408279892"],"related_works":[],"abstract_inverted_index":{"Transferable":[0],"biomolecular":[1,263],"force":[2,111,129,159,258],"fields":[3,112,259],"are":[4,28,45,58,136,250],"developed":[5,35],"by":[6,200],"fitting":[7],"either":[8],"ab":[9],"initio":[10],"or":[11,55],"experimental":[12],"data":[13],"related":[14],"to":[15,23,30,47,126,165,229,254],"representative":[16],"molecules":[17,155],"and":[18,76,113,162,222,246],"can":[19],"then":[20,137],"be":[21],"used":[22,261],"model":[24],"chemical":[25,51,150],"entities":[26],"that":[27,119,143,157],"similar":[29],"the":[31,61,102,105,149,153,166,184,188,196,202,243],"ones":[32],"they":[33,44],"were":[34],"for.":[36],"However,":[37],"once":[38,49],"parametrized":[39],"on":[40,183],"a":[41,115,140,146,213],"given":[42],"dataset,":[43,195],"difficult":[46],"refit":[48],"new":[50,116],"entities,":[52],"sensing":[53],"schemes,":[54],"functional":[56],"forms":[57],"introduced.":[59],"On":[60],"other":[62],"hand,":[63],"Machine":[64],"Learning":[65],"Force":[66],"Fields":[67],"(MLFF)":[68],"have":[69],"recently":[70],"gained":[71],"attention":[72],"for":[73,262],"their":[74,80,85],"accuracy":[75],"ease":[77],"of":[78,104,122,152,187],"expanding":[79],"Applicability":[81],"Domain":[82],"(AD).":[83],"Nonetheless,":[84],"prediction":[86],"times":[87],"make":[88],"them":[89],"incompatible":[90],"with":[91,109,173,207,252],"High-Throughput":[92],"Virtual":[93],"Screening":[94],"(HTVS)":[95],"requirements.":[96],"In":[97],"this":[98],"work,":[99],"we":[100],"follow":[101],"inverse":[103],"widely":[106,260],"adopted":[107],"approach":[108,118],"transferable":[110,257],"propose":[114],"condensation":[117],"takes":[120],"advantage":[121],"machine":[123],"learning":[124],"algorithms":[125],"massively":[127],"predict":[128],"field":[130,160],"parameters.":[131],"The":[132],"generated":[133],"numerical":[134],"distributions":[135],"condensed":[138,208,248],"in":[139,145,176,216],"single":[141],"value":[142],"captures":[144],"statistical":[147],"way":[148],"variability":[151],"underlying":[154],"sharing":[156],"specific":[158],"parameter":[161],"giving":[163],"rise":[164],"distribution":[167],"itself,":[168],"improving":[169],"30\u00d7":[170],"computational":[171],"efficiency":[172],"limited":[174],"reduction":[175],"predicted":[177,236],"molecular":[178,197],"geometries":[179],"accuracy.":[180],"When":[181],"tested":[182],"public":[185],"release":[186],"OpenFF":[189],"Industry":[190],"Benchmark":[191],"Season":[192],"1":[193],"v1.1":[194],"structures":[198],"optimized":[199],"minimizing":[201],"Potential":[203],"Energy":[204],"Surface":[205],"built":[206],"FF":[209,234],"parameters":[210,235],"only":[211],"show":[212],"minor":[214],"decrease":[215],"Root":[217],"Mean":[218],"Squared":[219],"Deviation":[220],"(RMSD)":[221],"Torsion":[223],"Fingerprint":[224],"Deviations":[225],"(TFD)":[226],"performances":[227],"compared":[228],"those":[230],"obtained":[231],"using":[232],"molecule-specific":[233],"at":[237],"runtime.":[238],"To":[239],"give":[240],"more":[241],"context,":[242],"original":[244],"MLFF":[245],"its":[247],"version":[249],"evaluated":[251],"respect":[253],"several":[255],"well-known":[256],"simulations.":[264]},"counts_by_year":[],"updated_date":"2026-03-07T16:01:11.037858","created_date":"2025-11-23T00:00:00"}