3 papers
cs.LG2024
ProtScape: A molecular structure and energy-aware representation for protein conformation generation
Siddharth Viswanath, Dhananjay Bhaskar, Xingzhi Sun +13
Molecular dynamics (MD) simulations are a principled but computationally expensive approach for studying protein conformational variability, making it challenging to generate large…
cs.LG2022
Learnable Filters for Geometric Scattering Modules
Alexander Tong, Frederik Wenkel, Dhananjay Bhaskar +5
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.…
cs.LG2021
Molecular Graph Generation via Geometric Scattering
Dhananjay Bhaskar, Jackson D. Grady, Michael A. Perlmutter +1
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 a…