Jin, Wengong

1. Junction Tree Variational Autoencoder for Molecular Graph Generation
   2018/02/12 by Wengong Jin, Jin, Wengong, Regina Barzilay +3 · 62 citations
   Computer Science · Materials Science · #Advanced Graph Neural Networks #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Neural and Evolutionary Computing (cs.NE)
2. Hierarchical Generation of Molecular Graphs using Structural Motifs
   2020/02/08 by Wengong Jin, Jin, Wengong, Regina Barzilay +3 · 16 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Protein Structure and Dynamics
3. Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
   2017/09/13 by Wengong Jin, Connor W. Coley, Jin, Wengong +5 · 12 citations
   Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science
4. Learning Multimodal Graph-to-Graph Translation for Molecular Optimization
   2018/12/03 by Wengong Jin, Jin, Wengong, Kevin Yang +5 · 16 citations
   Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Topic Modeling
5. Iterative Refinement Graph Neural Network for Antibody Sequence-Structure Co-design
   2021/10/09 by Jin, Wengong, Wohlwend, Jeremy, Barzilay, Regina +1 · 5 citations
   #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
6. Unsupervised Protein-Ligand Binding Energy Prediction via Neural Euler's Rotation Equation
   2023/01/25 by Jin, Wengong, Sarkizova, Siranush, Chen, Xun +2 · 4 citations
   #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
7. Deriving Neural Architectures from Sequence and Graph Kernels
   2017/05/25 by Lei, Tao, Jin, Wengong, Barzilay, Regina +1 · 2 citations
   #Computation and Language (cs.CL) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Neural and Evolutionary Computing (cs.NE)
8. SurfPro: Functional Protein Design Based on Continuous Surface
   2024/05/07 by Song, Zhenqiao, Huang, Tinglin, Li, Lei +1 · 5 citations
   #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
9. RNAFlow: RNA Structure & Sequence Design via Inverse Folding-Based Flow Matching
   2024/05/29 by Nori, Divya, Jin, Wengong · 5 citations
   #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
10. Antibody-Antigen Docking and Design via Hierarchical Equivariant Refinement
    2022/07/14 by Jin, Wengong, Barzilay, Regina, Jaakkola, Tommi · 2 citations
    #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG)
11. Protein-Nucleic Acid Complex Modeling with Frame Averaging Transformer
    2024/06/13 by Tinglin Huang, Zhenqiao Song, Huang, Tinglin +5 · 3 citations
    Environmental Science · Biochemistry, Genetics and Molecular Biology · #Bacteriophages and microbial interactions #Gene expression and cancer classification
12. Hierarchical Graph-to-Graph Translation for Molecules
    2019/06/11 by Wengong Jin, Regina Barzilay, Jin, Wengong +3 · 2 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science
13. Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates
    2024/05/13 by Zhenqiao Song, Yunlong Zhao, Song, Zhenqiao +9 · 2 citations
    Biochemistry, Genetics and Molecular Biology · #Enzyme Catalysis and Immobilization
14. Scalable Generation of Spatial Transcriptomics from Histology Images via Whole-Slide Flow Matching
    2025/05/25 by Huang, Tinglin, Liu, Tianyu, Babadi, Mehrtash +2 · 3 citations
    #Computer Vision and Pattern Recognition (cs.CV) #FOS: Biological sciences #FOS: Computer and information sciences #Genomics (q-bio.GN)
15. Reaction-conditioned De Novo Enzyme Design with GENzyme
    2024/11/10 by Hua, Chenqing, Lu, Jiarui, Liu, Yong +7 · 1 citation
    #Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences
16. Enforcing Predictive Invariance across Structured Biomedical Domains
    2020/06/06 by Wengong Jin, Jin, Wengong, Regina Barzilay +3 · 1 citation
    Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Topic Modeling