52 citations · 60 across the 7 of their papers we have counts for
3 papers · 1 filter
MFG: Multi-turn Feedback Guided Molecular Optimization
Trieu Nguyen, Frazier N. Baker, Ruoxi Gao +2
Multi-objective molecular optimization is a critical process in drug discovery that aims to modify a given molecule to simultaneously improve multiple properties while maintaining…
RIDE: Reference-Anchored Inference-Time Diffusion Editing for Scaffold Hopping
Ruoxi Gao, Frazier N. Baker, Trieu Nguyen +1
Scaffold hopping is a critical task in drug discovery, which seeks to discover new, structurally distinct molecules that share key functional groups and similar 3D shape with a ref…
Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization
Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen +10
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 foll…