10 citations · 17 across the 5 of their papers we have counts for
5 papers
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…
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…
MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
Yanru Qu, Keyue Qiu, Yuxuan Song +5
Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding…
Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks
Yuxuan Song, Jingjing Gong, Yanru Qu +4
Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to appl…
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling
Yuwei Yang, Siqi Ouyang, Xueyu Hu +3
Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn…