Guan, Jiaqi

1. Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
   2022/05/15 by Xingang Peng, Peng, Xingang, Shitong Luo +9 · 37 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 · 30 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. A 3D Generative Model for Structure-Based Drug Design
   2022/03/20 by Shitong Luo, Jiaqi Guan, Luo, Shitong +5 · 23 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Microbial Natural Products and Biosynthesis #Protein Structure and Dynamics
4. MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
   2023/05/11 by Xingang Peng, Peng, Xingang, Jiaqi Guan +5 · 12 citations
   Materials Science · Engineering · #Machine Learning in Materials Science #Innovative Microfluidic and Catalytic Techniques Innovation #Microfluidic and Capillary Electrophoresis Applications
5. DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
   2024/02/26 by Jiaqi Guan, Guan, Jiaqi, Xiangxin Zhou +15 · 15 citations
   Computer Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
6. Equivariant Point Cloud Analysis via Learning Orientations for Message Passing
   2022/03/28 by Shitong Luo, Luo, Shitong, Jiahan Li +11 · 5 citations
   Computer Science · Engineering · #3D Shape Modeling and Analysis #Computer Graphics and Visualization Techniques #Computer Vision and Pattern Recognition (cs.CV) #FOS: Computer and information sciences #Image Processing and 3D Reconstruction
7. Energy-efficient Amortized Inference with Cascaded Deep Classifiers
   2017/10/10 by Jiaqi Guan, Yang Liu, Guan, Jiaqi +5 · 2 citations
   Computer Science · #Advanced Neural Network Applications #Adversarial Robustness in Machine Learning #Domain Adaptation and Few-Shot Learning #FOS: Computer and information sciences #Machine Learning (cs.LG)
8. Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
   2024/11/26 by Jiahan Li, Tong Chen, Li, Jiahan +17 · 6 citations
   Biochemistry, Genetics and Molecular Biology · #Artificial Intelligence (cs.AI) #Biochemical and Structural Characterization #Biomolecules (q-bio.BM) #Chemical Synthesis and Analysis #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Bioinformatics