Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various prop...

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Detalles Bibliográficos
Autores principales: Jiang, Dejun, Wu, Zhenxing, Hsieh, Chang-Yu, Chen, Guangyong, Liao, Ben, Wang, Zhe, Shen, Chao, Cao, Dongsheng, Wu, Jian, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7888189/
https://www.ncbi.nlm.nih.gov/pubmed/33597034
http://dx.doi.org/10.1186/s13321-020-00479-8

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