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cs.AI2026
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…
cs.AI2026
MADDIE: Multi-Agent Drug Discovery Engine
Ye Liu, Reza Averly, Avery Meyer +4
Drug discovery remains a resource-intensive and time-consuming process, involving billions of dollars and a decade of development to advance a drug to market. While many in silico…
cs.AI2026
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…