BoKDiff fine-tunes a diffusion model for 3D ligand generation on the highest-scoring candidates using QED, SA, and Vina rewards, and shows that best-of-N sampling alone improves property metrics.
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
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BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation
BoKDiff fine-tunes a diffusion model for 3D ligand generation on the highest-scoring candidates using QED, SA, and Vina rewards, and shows that best-of-N sampling alone improves property metrics.