{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T02:45:13Z","timestamp":1790736313853,"version":"4.1.0"},"reference-count":93,"publisher":"American Chemical Society (ACS)","issue":"23","license":[{"start":{"date-parts":[[2024,11,21]],"date-time":"2024-11-21T00:00:00Z","timestamp":1732147200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001711","name":"Schweizerischer Nationalfonds zur F??rderung der Wissenschaftlichen Forschung","doi-asserted-by":"publisher","award":["200020_175496"],"award-info":[{"award-number":["200020_175496"]}],"id":[{"id":"10.13039\/501100001711","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010663","name":"European Commission","doi-asserted-by":"publisher","award":["817977"],"award-info":[{"award-number":["817977"]}],"id":[{"id":"10.13039\/100010663","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Ecole Polytechnique Federale de Lausanne"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2024,12,10]]},"DOI":"10.1021\/acs.jctc.4c01201","type":"journal-article","created":{"date-parts":[[2024,11,21]],"date-time":"2024-11-21T13:08:56Z","timestamp":1732194536000},"page":"10350-10361","source":"Crossref","is-referenced-by-count":10,"title":["Capturing Dichotomic Solvent Behavior in Solute\u2013Solvent Reactions with Neural Network Potentials"],"prefix":"10.1021","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8584-6547","authenticated-orcid":true,"given":"Fr\u00e9d\u00e9ric","family":"C\u00e9lerse","sequence":"first","affiliation":[{"name":"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6293-5616","authenticated-orcid":true,"given":"Veronika","family":"Juraskova","sequence":"additional","affiliation":[{"name":"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8027-6781","authenticated-orcid":true,"given":"Shubhajit","family":"Das","sequence":"additional","affiliation":[{"name":"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6006-671X","authenticated-orcid":true,"given":"Matthew D.","family":"Wodrich","sequence":"additional","affiliation":[{"name":"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"},{"name":"National Center for Competence in Research-Catalysis (NCCR-Catalysis), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7993-2879","authenticated-orcid":true,"given":"Clemence","family":"Corminboeuf","sequence":"additional","affiliation":[{"name":"Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"},{"name":"National Center for Competence in Research-Catalysis (NCCR-Catalysis), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,11,21]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.9b01228"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4039(00)94736-1"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ja056251v"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2019.110650"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jp0743929"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2015.01.060"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp41719g"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ja5111392"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP06508F"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP01454D"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s11244-021-01520-2"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)85090-2"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(82)85072-6"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540151009"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/P29930000799"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jp004192w"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.0c07011"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-009-0511-y"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jp025928n"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23144"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b11347"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b01537"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.0c00613"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/S1386-1425(97)89474-7"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","unstructured":"Jia, W.; Wang, H.; Chen, M.; Lu, D.; Lin, L.; Car, R.; Weinan, E.; Zhang, L. In\n                      SC20: International conference for high performance computing, networking, storage and analysis\n                      , 2020; pp 1\u201314.","DOI":"10.1109\/SC41405.2020.00009"},{"key":"ref27\/cit27","unstructured":"Guo, Z.; Lu, D.; Yan, Y.; Hu, S.; Liu, R.; Tan, G.; Sun, N.; Jiang, W.; Liu, L.; Chen, Y.; Zhang, L.; Chen, M.; Wang, H. In\n                      Proceedings of the 27th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming\n                      , 2022; pp 205\u2013218."},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24836"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-042018-052331"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146401"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00033"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.2c00212"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00816"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2021.03.018"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1039\/D2SC06696C"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00400"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2407.07751"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2024-nsp7n"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2023\u2013x82fz"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC02910D"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.0c00857"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s41596-022-00726-2"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202200399"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ja506579t"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/nature15691"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.7b00450"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00763"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jo991067b"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.7b03278"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00118"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/5.0085153"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.020603"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/5.0036522"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00099"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00362"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.5027392"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.109.020601"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.2432340"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1109\/TKDE.2009.191"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.5555\/1577069.1755839"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-10827-4"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref64\/cit64","volume-title":"Gaussian16 Revision C.01","author":"Frisch M. J.","year":"2016"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref66\/cit66","volume-title":"Amber 2021","author":"Case D. A.","year":"2021"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.09.020"},{"key":"ref68\/cit68","unstructured":"Laplaza\nSolanes, R. xtb_ase_io_calculator https:\/\/github.com\/lcmd-epfl\/xtb_ase_io_calculator, (accessed: June 5, 2024)."},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1093\/amrx\/abs010"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.4802990"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.75.056707"},{"key":"ref72\/cit72","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198803195.001.0001","volume-title":"Computer Simulation of Liquids","author":"Allen M. P.","year":"2017"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.48.1818"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1063\/1.445195"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1063\/1.2770708"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1063\/5.0007045"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/ct1002225"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.03.016"},{"key":"ref82\/cit82","first-page":"1","volume":"31","author":"Zhang L.","year":"2018","journal-title":"Adv. Neural Inf. Process."},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.8326202.v1"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.09.018"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1063\/1.3518369"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.159.98"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202205735"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/ja031828z"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1063\/1.5126701"},{"key":"ref91\/cit91","unstructured":"Christensen, A. S.; Faber, F.; Huang, B.; Bratholm, L.; Tkatchenko, A.; Muller, K.; von Lilienfeld, O. QML: A Python Toolkit for Quantum Machine Learning. URL https:\/\/github.com\/qmlcode\/qml, 2017."},{"key":"ref92\/cit92","first-page":"2579","volume":"9","author":"Van der Maaten L.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref93\/cit93","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.4c01201","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.4c01201","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,10]],"date-time":"2024-12-10T06:13:42Z","timestamp":1733811222000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.4c01201"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,21]]},"references-count":93,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2024,12,10]]}},"alternative-id":["10.1021\/acs.jctc.4c01201"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.4c01201","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2024-27mtm","asserted-by":"object"}]},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,21]]}}}