drug design
- Accurately Predicting Protein Mutational Effects via a Hierarchical Many-Body Attention Network
- Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization
- ProteinConformers: Benchmark Dataset for Simulating Protein Conformational Landscape Diversity and Plausibility
- Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization