Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design

Kangyu Zheng, Kai Zhang, Jiale Tan, Xuehan Chen, Yingzhou Lu, Zaixi Zhang, Lichao Sun, Marinka Zitnik, Tianfan Fu, Zhiding Liang

Transactions on Machine Learning Research, 2026

QCS-ADME: Quantum Circuit Search for Drug Property Prediction with Imbalanced Data and Regression Adaptation

Kangyu Zheng, Tianfan Fu, Zhiding Liang

2025

Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?

Kangyu Zheng, Yingzhou Lu, Zaixi Zhang, Zhongwei Wan, Yao Ma, Marinka Zitnik, Tianfan Fu

2024