Author

Jiangweizhi Peng

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Jul 2026

Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization

Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding pocket. However, existing diffusion-based S...

Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen et al. · arXiv.org · 0 citations