Shikun Feng

Tsinghua University. BEIJING, P.R.China

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Updated: I recently joined Zhongguancun Academy as an Assistant Professor and PhD supervisor. and I am currently recruiting PhD students. If you have already been admitted to Zhongguancun Academy and are interested in my research areas, please feel free to contact me via email at kunayumi@163.com or reach out to me directly on DingTalk.

My name is Shikun Feng, and I am a fourth-year PhD candidate in the Department of Computer Science at Tsinghua University, under the supervision of Professors Yanyan Lan and Wei-Ying Ma. My research interests focus on self-supervised pretraining, multi-modality alignment, and generative models, with applications in AI for Science. Prior to pursuing my PhD, I worked as a senior algorithm engineer at SenseTime.

selected publications

  1. NeurIPS25
    FIGRDock: Fast Interaction-Guided Regression for Flexible Docking
    Shikun Feng, Bicheng Lin, Yuanhuan Mo, and 6 more authors
    2025
  2. NeurIPS25
    Straight-Line Diffusion Model for Efficient 3D Molecular Generation
    Yuyan Ni, Shikun Feng, Haohan Chi, and 5 more authors
    arXiv preprint arXiv:2503.02918, 2025
  3. ICLR25
    UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
    Shikun Feng, Yuyan Ni, Yan Lu, and 3 more authors
    arXiv preprint arXiv:2410.10516, 2025
  4. ICML23
    Fractional denoising for 3d molecular pre-training
    Shikun Feng, Yuyan Ni, Yanyan Lan, and 2 more authors
    In International Conference on Machine Learning, 2023
    PDF
  5. arXiv
    Unimap: universal smiles-graph representation learning
    Shikun Feng, Lixin Yang, Weiying Ma, and 1 more author
    arXiv preprint arXiv:2310.14216, 2023
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  6. ICLR24
    Protein-ligand binding representation learning from fine-grained interactions
    Shikun Feng, Minghao Li, Yinjun Jia, and 2 more authors
    In The Twelfth International Conference on Learning Representations, 2024
    PDF
  7. ICML24
    UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
    Shikun Feng, Yuyan Ni, Minghao Li, and 4 more authors
    In Forty-first International Conference on Machine Learning, 2024
    PDF
  8. Nat Mach Intell
    Pre-training with fractional denoising to enhance molecular property prediction
    Yuyan Ni, Shikun Feng, Xin Hong, and 5 more authors
    Nature Machine Intelligence, 2024
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  9. ICLR24
    Sliced Denoising: A Physics-Informed Molecular Pre-Training Method
    Yuyan Ni, Shikun Feng, Wei-Ying Ma, and 2 more authors
    In The Twelfth International Conference on Learning Representations, 2024
    PDF
  10. ICLR24
    Multimodal Molecular Pretraining via Modality Blending
    Qiying Yu, Yudi Zhang, Yuyan Ni, and 4 more authors
    In The Twelfth International Conference on Learning Representations, 2024
    PDF
  11. arXiv
    MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis
    Shikun Feng, Jiaxin Zheng, Yinjun Jia, and 4 more authors
    arXiv preprint arXiv:2406.17797, 2024
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