{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,7,4]],"date-time":"2024-07-04T08:31:40Z","timestamp":1720081900241},"reference-count":41,"publisher":"Wiley","issue":"27","license":[{"start":{"date-parts":[[2016,8,18]],"date-time":"2016-08-18T00:00:00Z","timestamp":1471478400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/K005472"],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2016,10,15]]},"abstract":"Machine learning algorithms have been demonstrated to predict atomistic properties approaching the accuracy of quantum chemical calculations at significantly less computational cost. Difficulties arise, however, when attempting to apply these techniques to large systems, or systems possessing excessive conformational freedom. In this article, the machine learning method kriging is applied to predict both the intra\u2010atomic and interatomic energies, as well as the electrostatic multipole moments, of the atoms of a water molecule at the center of a 10 water molecule (decamer) cluster. Unlike previous work, where the properties of small water clusters were predicted using a molecular local frame, and where training set inputs (features<\/jats:italic>) were based on atomic index, a variety of feature definitions and coordinate frames are considered here to increase prediction accuracy. It is shown that, for a water molecule at the center of a decamer, no single method of defining features or coordinate schemes is optimal for every property. However, explicitly accounting for the structure of the first solvation shell in the definition of the features of the kriging training set, and centring the coordinate frame on the atom\u2010of\u2010interest will, in general, return better predictions than models that apply the standard methods of feature definition, or a molecular coordinate frame. \u00a9 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24465","type":"journal-article","created":{"date-parts":[[2016,8,18]],"date-time":"2016-08-18T07:53:53Z","timestamp":1471506833000},"page":"2409-2422","source":"Crossref","is-referenced-by-count":15,"title":["Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer"],"prefix":"10.1002","volume":"37","author":[{"given":"Stuart J","family":"Davie","sequence":"first","affiliation":[{"name":"Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester M1 7DN, Great Britain and School of Chemistry, University of Manchester, Oxford Road Manchester M13 9PL Great Britain"}]},{"given":"Nicodemo","family":"Di Pasquale","sequence":"additional","affiliation":[{"name":"Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester M1 7DN, Great Britain and School of Chemistry, University of Manchester, Oxford Road Manchester M13 9PL Great Britain"}]},{"given":"Paul L. A.","family":"Popelier","sequence":"additional","affiliation":[{"name":"Manchester Institute of Biotechnology (MIB), 131 Princess Street, Manchester M1 7DN, Great Britain and School of Chemistry, University of Manchester, Oxford Road Manchester M13 9PL Great Britain"}]}],"member":"311","published-online":{"date-parts":[[2016,8,18]]},"reference":[{"key":"e_1_2_5_1_1","first-page":"141","volume":"1","author":"Marx D.","year":"2000","journal-title":"Modern Methods and Algorithms of Quantum Chemistry"},{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.55.2471"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3409563"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.20025"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.309.5731.75"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-7322(02)00094-6"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/b805531a"},{"key":"e_1_2_5_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2009.09.029"},{"key":"e_1_2_5_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.03.025"},{"key":"e_1_2_5_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24900"},{"key":"e_1_2_5_13_1","doi-asserted-by":"crossref","volume-title":"Atoms in Molecules","author":"Bader R. F.","year":"1990","DOI":"10.1093\/oso\/9780198551683.001.0001"},{"key":"e_1_2_5_14_1","first-page":"143","author":"Popelier P. L. A.","year":"2000","journal-title":"Chemical Modelling: Applications and Theory, Vol. 1"},{"key":"e_1_2_5_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct0501093"},{"key":"e_1_2_5_16_1","doi-asserted-by":"publisher","DOI":"10.1214\/ss\/1177012413"},{"key":"e_1_2_5_17_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1008306431147"},{"key":"e_1_2_5_18_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1012771025575"},{"key":"e_1_2_5_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1361247"},{"key":"e_1_2_5_20_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.058301"},{"key":"e_1_2_5_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00301"},{"key":"e_1_2_5_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23333"},{"key":"e_1_2_5_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct500416k"},{"key":"e_1_2_5_24_1","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1007\/s00214-015-1739-y","volume":"134","author":"Fletcher T. L.","year":"2015","journal-title":"Theor. Chem. Acc."},{"key":"e_1_2_5_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b01456"},{"key":"e_1_2_5_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24006"},{"key":"e_1_2_5_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct800468h"},{"key":"e_1_2_5_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/b905748j"},{"key":"e_1_2_5_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp53204f"},{"key":"e_1_2_5_30_1","doi-asserted-by":"publisher","DOI":"10.1139\/V10-075"},{"key":"e_1_2_5_31_1","doi-asserted-by":"crossref","first-page":"14304","DOI":"10.1002\/chem.201300656","volume":"19","author":"Guevara, \u2010Vela J. M.","year":"2013","journal-title":"Chemistry"},{"key":"e_1_2_5_32_1","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1080\/15533170701854189","volume":"38","author":"Handley C. M.","year":"2008","journal-title":"Synthesis and Reactivity in Inorganic, Metal\u2010Organic, and Nano\u2010Metal Chemistry"},{"key":"e_1_2_5_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)00389-L"},{"key":"e_1_2_5_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00936"},{"key":"e_1_2_5_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct700266n"},{"key":"e_1_2_5_36_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0263-7855(96)00043-4"},{"key":"e_1_2_5_37_1","volume-title":"Gaussian 09, Revision B. 01","author":"Frisch M. J.","year":"2010"},{"key":"e_1_2_5_38_1","unstructured":"Keith T. A. AIMAll (Version 14.06. 21); TK Gristmill Software: Overland Park KS 2014."},{"key":"e_1_2_5_39_1","author":"Maxwell P.","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"e_1_2_5_40_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00158-008-0306-8"},{"key":"e_1_2_5_41_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.89.205118"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.24465","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.24465","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,18]],"date-time":"2024-06-18T22:27:38Z","timestamp":1718749658000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.24465"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,8,18]]},"references-count":41,"journal-issue":{"issue":"27","published-print":{"date-parts":[[2016,10,15]]}},"alternative-id":["10.1002\/jcc.24465"],"URL":"https:\/\/doi.org\/10.1002\/jcc.24465","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,8,18]]}}}