Structure-Based Molecule Optimization via Gradient-Guided Bayesian
Update
Structure-Based Molecule Optimization via Gradient-Guided Bayesian
Update
Structure-based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exert gradient guidance on generative models given its remarkable success in images, but it is challenging to guide discrete data and risks inconsistencies between modalities. To this …