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Ruoxi Gao

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#artificial intelligence Preprint Sep 2026

RIDE: Reference-Anchored Inference-Time Diffusion Editing for Scaffold Hopping

RIDE, a Reference-anchored Inference-time Diffusion Editing framework for scaffold hopping, is introduced and demonstrates its ability to generate distinct scaffolds with different structures and properties, and its ability to introduce substantial 2D variation while maintaining very high 3D similarity.

Ruo-Xi Gao, Frazier N. Baker, Trieu Nguyen et al. · 0 citations
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. · 0 citations

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