Xingang Peng

1. Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
   2022/05/15 by Xingang Peng, Peng, Xingang, Shitong Luo +9 · 32 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
2. 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
   2023/03/06 by Jiaqi Guan, Guan, Jiaqi, Wesley Wei Qian +9 · 25 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
3. MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
   2023/05/11 by Xingang Peng, Jiaqi Guan, Peng, Xingang +5 · 10 citations
   Materials Science · Engineering · #Machine Learning in Materials Science #Innovative Microfluidic and Catalytic Techniques Innovation #Microfluidic and Capillary Electrophoresis Applications
4. Boosting the Cycle Counting Power of Graph Neural Networks with I²-GNNs
   2022/10/22 by Yinan Huang, Xingang Peng, Huang, Yinan +5 · 2 citations
   Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Advanced Graph Neural Networks
5. Geometric Representation Condition Improves Equivariant Molecule Generation
   2024/10/04 by Zian Li, Cai Cun Zhou, Li, Zian +7 · 3 citations
   Pharmacology, Toxicology and Pharmaceutics · #Artificial Intelligence (cs.AI) #Chemical Reactions and Isotopes #FOS: Computer and information sciences #Machine Learning (cs.LG)