5 citations · 5 across the 2 of their papers we have counts for
9 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…
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…
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…
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…
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…