A framework pretrained on authentic binary occlusion masks uses guided sampling and intersection-based partitioning to train diffusion models on incomplete physical observations without zero-query regions.
Empower structure-based molecule optimization with gradient guided bayesian flow networks.arXiv preprint arXiv:2411.13280,
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DEPPA reformulates the denoising process of pocket-aware diffusion models as a multi-step MDP and applies RL fine-tuning with a coarse scheduler to optimize ligands for binding affinity, drug-likeness, synthesizability and diversity on CrossDocked2020.
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Observation-Aligned Mask Priors for Learning Physical Dynamics from Authentic Occlusions
A framework pretrained on authentic binary occlusion masks uses guided sampling and intersection-based partitioning to train diffusion models on incomplete physical observations without zero-query regions.
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Fine-tuning Pocket-Aware Diffusion Models via Denoising Policy Optimization
DEPPA reformulates the denoising process of pocket-aware diffusion models as a multi-step MDP and applies RL fine-tuning with a coarse scheduler to optimize ligands for binding affinity, drug-likeness, synthesizability and diversity on CrossDocked2020.