2 papers
q-bio.BM2024
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…
physics.chem-ph2024
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…