DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

[Image: see text] We present a robust and computationally efficient approach for assigning partial charges of atoms in molecules. The method is based on a hierarchical tree constructed from attention values extracted from a graph neural network (GNN), which was trained to predict atomic partial char...

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Detalles Bibliográficos
Autores principales: Lehner, Marc T., Katzberger, Paul, Maeder, Niels, Schiebroek, Carl C.G., Teetz, Jakob, Landrum, Gregory A., Riniker, Sereina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565818/
https://www.ncbi.nlm.nih.gov/pubmed/37738206
http://dx.doi.org/10.1021/acs.jcim.3c00800

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565818/
https://www.ncbi.nlm.nih.gov/pubmed/37738206
http://dx.doi.org/10.1021/acs.jcim.3c00800

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