structure-based drug design
- Controllable 3D Molecular Generation for Structure-Based Drug Design Through Bayesian Flow Networks and Gradient Integration
- NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models
- Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number
- UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection
- Unified all-atom molecule generation with neural fields