20 citations · 40 across the 11 of their papers we have counts for
11 papers
VecMol: Vector-Field Representations for 3D Molecule Generation
Yuchen Hua, Xingang Peng, Jianzhu Ma +1
Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent mo…
Designing Cyclic Peptides via Harmonic SDE with Atom-Bond Modeling
Xiangxin Zhou, Mingyu Li, Yi Xiao +5
Cyclic peptides offer inherent advantages in pharmaceuticals. For example, cyclic peptides are more resistant to enzymatic hydrolysis compared to linear peptides and usually exhibi…
Group Ligands Docking to Protein Pockets
Jiaqi Guan, Jiahan Li, Xiangxin Zhou +5
Molecular docking is a key task in computational biology that has attracted increasing interest from the machine learning community. While existing methods have achieved success, t…
Geometric Point Attention Transformer for 3D Shape Reassembly
Jiahan Li, Chaoran Cheng, Jianzhu Ma +1
Shape assembly, which aims to reassemble separate parts into a complete object, has gained significant interest in recent years. Existing methods primarily rely on networks to pred…
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
Xiangxin Zhou, Jiaqi Guan, Yijia Zhang +3
Dual-target therapeutic strategies have become a compelling approach and attracted significant attention due to various benefits, such as their potential in overcoming drug resista…
Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
Jiahan Li, Tong Chen, Shitong Luo +7
Peptides, short chains of amino acids, interact with target proteins, making them a unique class of protein-based therapeutics for treating human diseases. Recently, deep generativ…
FAFE: Immune Complex Modeling with Geodesic Distance Loss on Noisy Group Frames
Ruidong Wu, Ruihan Guo, Rui Wang +7
Despite the striking success of general protein folding models such as AlphaFold2(AF2, Jumper et al. (2021)), the accurate computational modeling of antibody-antigen complexes rema…
Full-Atom Peptide Design based on Multi-modal Flow Matching
Jiahan Li, Chaoran Cheng, Zuofan Wu +5
Peptides, short chains of amino acid residues, play a vital role in numerous biological processes by interacting with other target molecules, offering substantial potential in drug…
Projecting Molecules into Synthesizable Chemical Spaces
Shitong Luo, Wenhao Gao, Zuofan Wu +3
Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative…
InstaFlow: One Step is Enough for High-Quality Diffusion-Based Text-to-Image Generation
Xingchao Liu, Xiwen Zhang, Jianzhu Ma +2
Diffusion models have revolutionized text-to-image generation with its exceptional quality and creativity. However, its multi-step sampling process is known to be slow, often requi…
A 3D Generative Model for Structure-Based Drug Design
Shitong Luo, Jiaqi Guan, Jianzhu Ma +1
We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep…