9 citations · 25 across the 11 of their papers we have counts for
4 papers · 1 filter
Neural PM: A Long-Range Interaction Modeling Enhancer for Geometric GNNs
Yusong Wang, Chaoran Cheng, Shaoning Li +5
Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range inter…
Design of Ligand-Binding Proteins with Atomic Flow Matching
Junqi Liu, Shaoning Li, Chence Shi +2
Designing novel proteins that bind to small molecules is a long-standing challenge in computational biology, with applications in developing catalysts, biosensors, and more. Curren…
Improving AlphaFlow for Efficient Protein Ensembles Generation
Shaoning Li, Mingyu Li, Yusong Wang +4
Investigating conformational landscapes of proteins is a crucial way to understand their biological functions and properties. AlphaFlow stands out as a sequence-conditioned generat…
Flow: Frame-to-Frame Coarse-grained Molecular Dynamics with SE(3) Guided Flow Matching
Shaoning Li, Yusong Wang, Mingyu Li +4
Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions…