{"id":"https://openalex.org/W4393094737","doi":"https://doi.org/10.1093/bioinformatics/btae160","title":"Integrating physics in deep learning algorithms: a force field as a PyTorch module","display_name":"Integrating physics in deep learning algorithms: a force field as a PyTorch module","publication_year":2024,"publication_date":"2024-03-19","ids":{"openalex":"https://openalex.org/W4393094737","doi":"https://doi.org/10.1093/bioinformatics/btae160","pmid":"https://pubmed.ncbi.nlm.nih.gov/38514422"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btae160","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae160","pdf_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae160/57056276/btae160.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae160/57056276/btae160.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5077010254","display_name":"Gabriele Orlando","orcid":"https://orcid.org/0000-0002-5935-5258"},"institutions":[{"id":"https://openalex.org/I4210092815","display_name":"VIB-KU Leuven Center for Cancer Biology","ror":"https://ror.org/00eyng893","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210092815","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I4210115377","display_name":"VIB-KU Leuven Center for Microbiology","ror":"https://ror.org/02bpp8r91","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210115377","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I4210153928","display_name":"VIB-KU Leuven Center for Brain & Disease Research","ror":"https://ror.org/045c7t348","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210153928","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Gabriele Orlando","raw_affiliation_strings":["Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven , Leuven 3000, Belgium","Switch Laboratory, VIB Center for AI & Computational Biology, VIB , Leuven 3000, Belgium","Switch Laboratory, VIB Center for Brain and Disease Research, VIB , Leuven 3000, Belgium","Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven, Leuven, 3000, Belgium","Switch Laboratory, VIB Center for Brain and Disease Research, VIB, Leuven, 3000, Belgium","Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium"],"raw_orcid":"https://orcid.org/0000-0002-5935-5258","affiliations":[{"raw_affiliation_string":"Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I4210092815","https://openalex.org/I4210115377","https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for Brain and Disease Research, VIB , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for Brain and Disease Research, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080707475","display_name":"Lu\u00eds Serrano","orcid":"https://orcid.org/0000-0002-5276-1392"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I4210132884","display_name":"Barcelona Institute of Science and Technology","ror":"https://ror.org/03kpps236","country_code":"ES","type":"education","lineage":["https://openalex.org/I4210132884"]},{"id":"https://openalex.org/I4210137962","display_name":"Centre for Genomic Regulation","ror":"https://ror.org/03wyzt892","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I4210132884","https://openalex.org/I4210137962","https://openalex.org/I4387153040"]},{"id":"https://openalex.org/I4210153928","display_name":"VIB-KU Leuven Center for Brain & Disease Research","ror":"https://ror.org/045c7t348","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210153928","https://openalex.org/I99464096"]}],"countries":["BE","ES"],"is_corresponding":false,"raw_author_name":"Luis Serrano","raw_affiliation_strings":["Centre for Genomic Regulation (CRG), The Barcelona Institute for Science and Technology , Dr Aiguader 88 , Barcelona 08003, Spain","IC REA, Pg. Lluis Companys 23 , Barcelona 08010, Spain","Universitat Pompeu Fabra (UPF) , Barcelona, Spain","Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium"],"raw_orcid":"https://orcid.org/0000-0002-5276-1392","affiliations":[{"raw_affiliation_string":"Centre for Genomic Regulation (CRG), The Barcelona Institute for Science and Technology , Dr Aiguader 88 , Barcelona 08003, Spain","institution_ids":["https://openalex.org/I4210137962","https://openalex.org/I4210132884"]},{"raw_affiliation_string":"IC REA, Pg. Lluis Companys 23 , Barcelona 08010, Spain","institution_ids":["https://openalex.org/I11932220"]},{"raw_affiliation_string":"Universitat Pompeu Fabra (UPF) , Barcelona, Spain","institution_ids":["https://openalex.org/I170486558"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031589452","display_name":"Joost Schymkowitz","orcid":"https://orcid.org/0000-0003-2020-0168"},"institutions":[{"id":"https://openalex.org/I4210092815","display_name":"VIB-KU Leuven Center for Cancer Biology","ror":"https://ror.org/00eyng893","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210092815","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I4210115377","display_name":"VIB-KU Leuven Center for Microbiology","ror":"https://ror.org/02bpp8r91","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210115377","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I4210153928","display_name":"VIB-KU Leuven Center for Brain & Disease Research","ror":"https://ror.org/045c7t348","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210153928","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Joost Schymkowitz","raw_affiliation_strings":["Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven , Leuven 3000, Belgium","Switch Laboratory, VIB Center for AI & Computational Biology, VIB , Leuven 3000, Belgium","Switch Laboratory, VIB Center for Brain and Disease Research, VIB , Leuven 3000, Belgium","Switch Laboratory, VIB Center for Brain and Disease Research, VIB, Leuven, 3000, Belgium","Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium","Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven, Leuven, 3000, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I4210092815","https://openalex.org/I4210115377","https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for Brain and Disease Research, VIB , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for Brain and Disease Research, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I99464096"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008256216","display_name":"Fr\u00e9d\u00e9ric Rousseau","orcid":"https://orcid.org/0000-0002-9189-7399"},"institutions":[{"id":"https://openalex.org/I4210092815","display_name":"VIB-KU Leuven Center for Cancer Biology","ror":"https://ror.org/00eyng893","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210092815","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I4210115377","display_name":"VIB-KU Leuven Center for Microbiology","ror":"https://ror.org/02bpp8r91","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210115377","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I4210153928","display_name":"VIB-KU Leuven Center for Brain & Disease Research","ror":"https://ror.org/045c7t348","country_code":"BE","type":"facility","lineage":["https://openalex.org/I2802017950","https://openalex.org/I4210153928","https://openalex.org/I99464096"]},{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Frederic Rousseau","raw_affiliation_strings":["Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven , Leuven 3000, Belgium","Switch Laboratory, VIB Center for AI & Computational Biology, VIB , Leuven 3000, Belgium","Switch Laboratory, VIB Center for Brain and Disease Research, VIB , Leuven 3000, Belgium","Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven, Leuven, 3000, Belgium","Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium","Switch Laboratory, VIB Center for Brain and Disease Research, VIB, Leuven, 3000, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I4210092815","https://openalex.org/I4210115377","https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for Brain and Disease Research, VIB , Leuven 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, Department of Cellular and Molecular Medicine, KU Leuven, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for AI & Computational Biology, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]},{"raw_affiliation_string":"Switch Laboratory, VIB Center for Brain and Disease Research, VIB, Leuven, 3000, Belgium","institution_ids":["https://openalex.org/I4210153928"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5008256216","https://openalex.org/A5031589452"],"corresponding_institution_ids":["https://openalex.org/I4210092815","https://openalex.org/I4210115377","https://openalex.org/I4210153928","https://openalex.org/I99464096"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":0.7052,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.67720235,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"40","issue":"4","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.46399998664855957,"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":0.46399998664855957,"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/T11206","display_name":"Model Reduction and Neural Networks","score":0.10090000182390213,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.05570000037550926,"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/field","display_name":"Field (mathematics)","score":0.623916506767273},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6101409196853638},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.519890308380127},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44011861085891724},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.40100592374801636},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.35183632373809814},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1418621838092804}],"concepts":[{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.623916506767273},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6101409196853638},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.519890308380127},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44011861085891724},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.40100592374801636},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.35183632373809814},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1418621838092804},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","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":false},{"descriptor_ui":"D000465","descriptor_name":"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":false},{"descriptor_ui":"D000465","descriptor_name":"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":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004282","descriptor_name":"Documentation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1093/bioinformatics/btae160","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae160","pdf_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae160/57056276/btae160.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:38514422","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38514422","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":"Bioinformatics (Oxford, England)","raw_type":null},{"id":"pmh:oai:repositori.upf.edu:10230/60874","is_oa":true,"landing_page_url":"http://hdl.handle.net/10230/60874","pdf_url":"http://repositori.upf.edu/bitstream/10230/60874/1/Orlando_bio_inte.pdf","source":{"id":"https://openalex.org/S4306402615","display_name":"Repositori digital de la UPF (Universitat Pompeu Fabra)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I170486558","host_organization_name":"Universitat Pompeu Fabra","host_organization_lineage":["https://openalex.org/I170486558"],"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":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:lirias2repo.kuleuven.be:20.500.12942/738826","is_oa":true,"landing_page_url":"https://lirias.kuleuven.be/handle/20.500.12942/738826","pdf_url":"https://lirias.kuleuven.be/retrieve/b8a173e3-8920-487d-ae79-b046e5beec2d","source":{"id":"https://openalex.org/S7407055369","display_name":"Lirias","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"Bioinformatics, vol. 40 (4), Art.No. ARTN btae160","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11007235","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11007235","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11007235/pdf/btae160.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btae160","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae160","pdf_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae160/57056276/btae160.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Quality Education","score":0.7400000095367432,"id":"https://metadata.un.org/sdg/4"}],"awards":[{"id":"https://openalex.org/G1199942461","display_name":"Rational design of biologics for therapeutic development (FoldCo)","funder_award_id":"S000722N","funder_id":"https://openalex.org/F4320321730","funder_display_name":"Fonds Wetenschappelijk Onderzoek"},{"id":"https://openalex.org/G2262748287","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G3005324705","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320321505","funder_display_name":"Generalitat de Catalunya"},{"id":"https://openalex.org/G3110895200","display_name":null,"funder_award_id":"C0401","funder_id":"https://openalex.org/F4320322837","funder_display_name":"Vlaams Instituut voor Biotechnologie"},{"id":"https://openalex.org/G3480869486","display_name":null,"funder_award_id":"13039","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G5421974903","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G647145013","display_name":null,"funder_award_id":"CEX2020-001049-S","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"},{"id":"https://openalex.org/G6656126374","display_name":null,"funder_award_id":"501100011033","funder_id":"https://openalex.org/F4320315803","funder_display_name":"Centres de Recerca de Catalunya"},{"id":"https://openalex.org/G7266728691","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320335598","funder_display_name":"Agencia Estatal de Investigaci\u00f3n"},{"id":"https://openalex.org/G8055432103","display_name":null,"funder_award_id":"13039/501100011033","funder_id":"https://openalex.org/F4320322930","funder_display_name":"Ministerio de Ciencia e Innovaci\u00f3n"}],"funders":[{"id":"https://openalex.org/F4320315803","display_name":"Centres de Recerca de Catalunya","ror":null},{"id":"https://openalex.org/F4320321505","display_name":"Generalitat de Catalunya","ror":"https://ror.org/01bg62x04"},{"id":"https://openalex.org/F4320321730","display_name":"Fonds Wetenschappelijk Onderzoek","ror":"https://ror.org/03qtxy027"},{"id":"https://openalex.org/F4320322308","display_name":"KU Leuven","ror":"https://ror.org/05f950310"},{"id":"https://openalex.org/F4320322837","display_name":"Vlaams Instituut voor Biotechnologie","ror":"https://ror.org/03xrhmk39"},{"id":"https://openalex.org/F4320322930","display_name":"Ministerio de Ciencia e Innovaci\u00f3n","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320327336","display_name":"Vlaamse regering","ror":null},{"id":"https://openalex.org/F4320335598","display_name":"Agencia Estatal de Investigaci\u00f3n","ror":null}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4393094737.pdf"},"referenced_works_count":20,"referenced_works":["https://openalex.org/W1548178570","https://openalex.org/W1974209877","https://openalex.org/W1974324284","https://openalex.org/W2023490488","https://openalex.org/W2052038479","https://openalex.org/W2092387745","https://openalex.org/W2147993766","https://openalex.org/W2554545588","https://openalex.org/W2788217325","https://openalex.org/W2794503008","https://openalex.org/W2953906682","https://openalex.org/W3113616921","https://openalex.org/W3177828909","https://openalex.org/W4205254860","https://openalex.org/W4210997669","https://openalex.org/W4214886481","https://openalex.org/W4366998330","https://openalex.org/W4378714914","https://openalex.org/W4385898674","https://openalex.org/W6785566885"],"related_works":["https://openalex.org/W2731899572","https://openalex.org/W3215138031","https://openalex.org/W4321369474","https://openalex.org/W3009238340","https://openalex.org/W4360585206","https://openalex.org/W4285208911","https://openalex.org/W3082895349","https://openalex.org/W4213079790","https://openalex.org/W2248239756","https://openalex.org/W4323565446"],"abstract_inverted_index":{"MOTIVATION:":[0],"Deep":[1],"learning":[2,38,61],"algorithms":[3,39,62],"applied":[4],"to":[5,10,12,24,41,57],"structural":[6],"biology":[7],"often":[8],"struggle":[9],"converge":[11],"meaningful":[13],"solutions":[14],"when":[15],"limited":[16],"data":[17],"is":[18,78],"available,":[19],"since":[20],"they":[21],"are":[22],"required":[23],"learn":[25],"complex":[26],"physical":[27],"rules":[28],"from":[29],"examples.":[30],"State-of-the-art":[31],"force-fields,":[32],"however,":[33],"cannot":[34],"interface":[35],"with":[36,59,73],"deep":[37,60],"due":[40],"their":[42],"implementation.":[43],"RESULTS:":[44],"We":[45],"present":[46],"MadraX,":[47],"a":[48,52],"forcefield":[49],"implemented":[50],"as":[51],"differentiable":[53],"PyTorch":[54],"module,":[55],"able":[56],"interact":[58],"in":[63],"an":[64],"end-to-end":[65],"fashion.":[66],"AVAILABILITY":[67],"AND":[68],"IMPLEMENTATION:":[69],"MadraX":[70],"documentation,":[71],"together":[72],"tutorials":[74],"and":[75],"installation":[76],"guide,":[77],"available":[79],"at":[80],"madrax.readthedocs.io.":[81]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":2}],"updated_date":"2026-07-02T09:51:11.867554","created_date":"2025-10-10T00:00:00"}
