Gradient guidance inside Bayesian Flow Network updates generates 3D drug candidates with stronger predicted docking scores, better retrosynthesis feasibility, and improved kinase selectivity than diffusion baselines.
Pid- iff: Physics informed diffusion model for protein pocket-specific 3d molecular generation
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Controllable 3D Molecular Generation for Structure-Based Drug Design Through Bayesian Flow Networks and Gradient Integration
Gradient guidance inside Bayesian Flow Network updates generates 3D drug candidates with stronger predicted docking scores, better retrosynthesis feasibility, and improved kinase selectivity than diffusion baselines.