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An unsupervised machine learning approach for the automatic construction of local chemical descriptors
| dc.contributor.author | Gallegos González, Miguel | |
| dc.contributor.author | Isamura, B. K. | |
| dc.contributor.author | Popelier, P. L. A. | |
| dc.contributor.author | Martín Pendás, Ángel | |
| dc.date.accessioned | 2024-10-09T06:18:52Z | |
| dc.date.available | 2024-10-09T06:18:52Z | |
| dc.date.issued | 2024 | |
| dc.identifier.citation | Journal of Chemical Information and Modeling, 64(8), p. 3059-3079 (2024); doi:10.1021/acs.jcim.3c01906 | |
| dc.identifier.issn | 1549-9596 | |
| dc.identifier.uri | https://hdl.handle.net/10651/74944 | |
| dc.description.sponsorship | We thank the Spanish MICIU, grant PID2021-122763NB-I00. M.G. specially thanks the Spanish MICIU for the predoctoral FPU grant, FPU19/02903, and the research stay grant, EST23/00004. B.K.I. acknowledges UK Research and Innovation (UKRI) for the award of a MADSIM Ph.D. studentship. He also expresses his gratitude to the BEBUC scholarship system for continued financial support. P.L.A.P. is grateful to the European Research Council (ERC) for the award of an Advanced Grant underwritten by the UKRIfunded Frontier Research grant EP/XO24393/1. | |
| dc.format.extent | p. 3059-3079 | |
| dc.language.iso | eng | |
| dc.relation.ispartof | Journal of Chemical Information and Modeling | |
| dc.rights | © 2024 The Authors | |
| dc.rights | CC Reconocimiento 4.0 Internacional | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.source | Scopus | |
| dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85188109061&doi=10.1021%2facs.jcim.3c01906&partnerID=40&md5=2af25074eef089d4f5e66523edbd7d64 | |
| dc.title | An unsupervised machine learning approach for the automatic construction of local chemical descriptors | |
| dc.type | journal article | |
| dc.identifier.doi | 10.1021/acs.jcim.3c01906 | |
| dc.relation.projectID | PID2021-122763NB-I00 | |
| dc.relation.projectID | FPU19/02903 | |
| dc.relation.projectID | EST23/00004 | |
| dc.relation.publisherversion | http://dx.doi.org/10.1021/acs.jcim.3c01906 | |
| dc.rights.accessRights | open access | |
| dc.type.hasVersion | VoR |
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