24 citations · 51 across the 12 of their papers we have counts for
4 papers · 1 filter
Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates
Kaiyuan Gao, Yusong Wang, Haoxiang Guan +5
The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics…
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…
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…