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洞察 - Drug Discovery
Hierarchical Graph Explainability for Molecular Moieties in Drug Discovery
Graph Neural Networks (GNN) with hierarchical explainability provide accurate multi-target screening in drug discovery.
Structure-Based Drug Design with 3D Molecular Generative Pre-training and Sampling
Combining 3D molecular generation with optimization frameworks for improved drug design.
Decomposed Priors Enhance Drug Design Diffusion Models
Incorporating decomposed priors improves diffusion model performance for drug design.
