113 citations · 340 across the 5 of their papers we have counts for
5 papers
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
Jiaqi Guan, Xiangxin Zhou, Yuwei Yang +6
Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignor…
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
Xingang Peng, Jiaqi Guan, Qiang Liu +1
Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated a…
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
Jiaqi Guan, Wesley Wei Qian, Xingang Peng +3
Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted d…
Molecular beam epitaxy growth and scanning tunneling microscopy study of TiSe ultrathin films
Jun-Ping Peng, Jia-Qi Guan, Hui-Min Zhang +5
Molecular beam epitaxy is used to grow TiSe2 ultrathin films on graphitized SiC(0001) substrate. TiSe2films proceed via a nearly layer-by-layer growth mode and exhibit two dominant…
Detection of a superconducting phase in a two-atom layer of hexagonal Ga film grown on semiconducting GaN(0001)
Huimin Zhang, Yi Sun, Wei Li +21
The recent observation of superconducting state at atomic scale has motivated the pursuit of exotic condensed phases in two-dimensional (2D) systems. Here we report on a supercondu…