Catalogue of Plausible Molecular Models for the Molecular Dynamics of Asphaltenes and Resins Obtained from Quantitative Molecular Representation
Sign Up to like & getrecommendations! Published in 2019 at "Energy & Fuels"
DOI: 10.1021/acs.energyfuels.9b02605
Abstract: Computer simulation studies aimed at elucidating the phase behavior of crude oils inevitably require atomistically detailed models of representative molecules. For the lighter fractions of crudes, such molecules are readily available, as the chemical composition… read more here.
Keywords: molecular dynamics; molecular representation; plausible molecular; catalogue plausible ... See more keywords
FunQG: Molecular Representation Learning Via Quotient Graphs
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c00445
Abstract: To accurately predict molecular properties, it is important to learn expressive molecular representations. Graph neural networks (GNNs) have made significant advances in this area, but they often face limitations like neighbors-explosion, under-reaching, oversmoothing, and oversquashing.… read more here.
Keywords: quotient graphs; representation learning; quotient; molecular representation ... See more keywords
ComABAN: refining molecular representation with the graph attention mechanism to accelerate drug discovery
Sign Up to like & getrecommendations! Published in 2022 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbac350
Abstract: An unsolved challenge in developing molecular representation is determining an optimal method to characterize the molecular structure. Comprehension of intramolecular interactions is paramount toward achieving this goal. In this study, ComABAN, a new graph-attention-based approach,… read more here.
Keywords: graph attention; molecular representation; representation; drug discovery ... See more keywords
A Novel Molecular Representation Learning for Molecular Property Prediction with a Multiple SMILES-Based Augmentation
Sign Up to like & getrecommendations! Published in 2022 at "Computational Intelligence and Neuroscience"
DOI: 10.1155/2022/8464452
Abstract: Deep learning has brought a rapid development in the aspect of molecular representation for various tasks, such as molecular property prediction. The prediction of molecular properties is a crucial task in the field of drug… read more here.
Keywords: property prediction; molecular representation; prediction; multiple smiles ... See more keywords