22 citations · 68 across the 15 of their papers we have counts for
4 papers · 1 filter
UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
Gongbo Zhang, Yanting Li, Renqian Luo +31
Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from crit…
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…
FABind: Fast and Accurate Protein-Ligand Binding
Qizhi Pei, Kaiyuan Gao, Lijun Wu +7
Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements i…
NAGphormer: A Tokenized Graph Transformer for Node Classification in Large Graphs
Jinsong Chen, Kaiyuan Gao, Gaichao Li +1
The graph Transformer emerges as a new architecture and has shown superior performance on various graph mining tasks. In this work, we observe that existing graph Transformers trea…