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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |