An unsupervised machine learning approach for the automatic construction of local chemical descriptors
Publication date:
2024
Publisher version:
Citación:
Journal of Chemical Information and Modeling, 64(8), p. 3059-3079 (2024); doi:10.1021/acs.jcim.3c01906
Descripción física:
p. 3059-3079
ISSN:
Patrocinado por:
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.
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