Biography

I am a 4th-year CS Ph.D. student at the Institute for AI Industry Research (AIR), Tsinghua University, co-supervised by Prof. Wei-Ying Ma and Prof. Hao Zhou. I received my B.S. degree from Department of Computer Science and Technology and my double B.A. degree from Department of Philosophy, Tsinghua University in July, 2022.

My research interest includes Deep Generative Models and their applications in Drug Design.

Selected Publications

†: corresponding author; *: equal contribution

DCFold: Efficient Protein Structure Generation with Single Forward Pass [pdf]
Zhe Zhang, Yuanning Feng, Yuxuan Song, Keyue Qiu, Hao Zhou†, Wei-Ying Ma
International Conference on Learning Representations (ICLR), 2026.
Oral Presentation [223/18949]

Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule [pdf][project]
Keyue Qiu*, Yuxuan Song*, Zhehuan Fan, Peidong Liu, Zhe Zhang, Mingyue Zheng, Hao Zhou†, Wei-Ying Ma
International Conference on Machine Learning (ICML), 2025.

Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks [pdf][project]
Keyue Qiu, Yuxuan Song, Jie Yu, Hongbo Ma, Ziyao Cao, Zhilong Zhang, Yushuai Wu, Mingyue Zheng, Hao Zhou†, Wei-Ying Ma International Conference on Machine Learning (ICML), 2025.

MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space [pdf][code][project]
Yanru Qu*, Keyue Qiu*, Yuxuan Song*, Jingjing Gong†, Jiawei Han, Mingyue Zheng, Hao Zhou†, Wei-Ying Ma
International Conference on Machine Learning (ICML), 2024.

Honors & Awards

  • Friends of Tsinghua - AIR & Lenovo Scholarship, 2025.12
  • Tsinghua-Huangpu Scholarship, 2025.11
  • Outstanding Graduate, Tsinghua University, 2022.06
  • Zhong Shimo Scholarship, 2021.12
  • Tsinghua-Ruiqi Scholarship, 2021.12
  • “Challenge Cup” Beijing College Student Extra-curricular Academic Science and Technology Works Competition, First Prize, 2021.05
  • Jiang Nanxiang Scholarship, 2020.12
  • Google Women Techmakers Scholarship, 2020.04
  • Individual Scholarship, 2019.12

More About Me

Besides academic research in AI, I'm also super excited about learning languages. I have been learning German since 2022 for my bachelor's thesis about Martin Heidegger on truth (Wahrheit), advised by Prof. Xutong Qu. I've also learned a tiny bit of Japanese and French, though I must spend more time with those machine languages!