2 papers
q-bio.BM2025
Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
Keyue Qiu, Yuxuan Song, Zhehuan Fan +5
Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major…
q-bio.BM2024
Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
Keyue Qiu, Yuxuan Song, Jie Yu +7
Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exe…