IBEX trains a 3D diffusion model on scaffold-hopping tasks and refines generated poses with a six-degree-of-freedom physics optimization, raising zero-shot docking success from 53% to 64% on CBGBench.
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IBEX: Information-Bottleneck-EXplored Coarse-to-Fine Molecular Generation under Limited Data
IBEX trains a 3D diffusion model on scaffold-hopping tasks and refines generated poses with a six-degree-of-freedom physics optimization, raising zero-shot docking success from 53% to 64% on CBGBench.