The Human-In-the-Loop Drug Design Framework with Equivariant Rectified Flow
Youming Zhao, Yanwen Huang, Xingang Peng, Haowei Lin, Qiao Xu, Yu-Zhe Shi, Xingchao Liu, Yijie Wang, Qiang Liu, Jian Peng, Jianzhu Ma
The paper introduces HIL-DD, a human-in-the-loop drug design framework that uses an Equivariant Rectified Flow Model to enable efficient collaboration between human experts and AI for generating drug-like molecules.
bioRxiv · Nov 20, 2025 · PreprintBioinformatics