Výsledky vyhledávání - "GRADY, JACKSON"

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ProtSCAPE: Mapping the landscape of protein conformations in molecular dynamics

Autor: Viswanath, Siddharth, Bhaskar, Dhananjay, Johnson, David R., Rocha, Joao Felipe, Castro, Egbert, Grady, Jackson D., Grigas, Alex T., Perlmutter, Michael A., O'Hern, Corey S., Krishnaswamy, Smita

Understanding the dynamic nature of protein structures is essential for comprehending their biological functions. While significant progress has been made in predicting static folded structures, modeling protein motions on microsecond to millisecond

Externí odkaz: http://arxiv.org/abs/2410.20317

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Learnable Filters for Geometric Scattering Modules

Autor: Tong, Alexander, Wenkel, Frederik, Bhaskar, Dhananjay, Macdonald, Kincaid, Grady, Jackson, Perlmutter, Michael, Krishnaswamy, Smita, Wolf, Guy

We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables adaptive tuni

Externí odkaz: http://arxiv.org/abs/2208.07458

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Molecular Graph Generation via Geometric Scattering

Autor: Bhaskar, Dhananjay, Grady, Jackson D., Perlmutter, Michael A., Krishnaswamy, Smita

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements and bonds

Externí odkaz: http://arxiv.org/abs/2110.06241

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