12 citations · 23 across the 10 of their papers we have counts for
5 papers · 1 filter
Force-Guided Bridge Matching for Full-Atom Time-Coarsened Dynamics of Peptides
Ziyang Yu, Wenbing Huang, Yang Liu
Molecular Dynamics (MD) is crucial in various fields such as materials science, chemistry, and pharmacology to name a few. Conventional MD software struggles with the balance betwe…
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
Jiaqi Han, Jiacheng Cen, Liming Wu +13
Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physi…
Full-Atom Peptide Design with Geometric Latent Diffusion
Xiangzhe Kong, Yinjun Jia, Wenbing Huang +1
Peptide design plays a pivotal role in therapeutics, allowing brand new possibility to leverage target binding sites that are previously undruggable. Most existing methods are eith…
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
Rui Jiao, Xiangzhe Kong, Li Zhang +5
Pretraining on a large number of unlabeled 3D molecules has showcased superiority in various scientific applications. However, prior efforts typically focus on pretraining models i…
Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface Prediction
Ziyang Yu, Wenbing Huang, Yang Liu
The study of rigid protein-protein docking plays an essential role in a variety of tasks such as drug design and protein engineering. Recently, several learning-based methods have…