| Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction | May 20, 2024 | Drug DesignMolecular Docking | CodeCode Available | 5 |
| Test-Time Training Scaling Laws for Chemical Exploration in Drug Design | Jan 31, 2025 | Drug DesignDrug Discovery | CodeCode Available | 3 |
| CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph | Jun 16, 2024 | Drug DesignFairness | CodeCode Available | 3 |
| Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation | May 30, 2024 | DiversityDrug Design | CodeCode Available | 3 |
| ACEGEN: Reinforcement learning of generative chemical agents for drug discovery | May 7, 2024 | BenchmarkingDecision Making | CodeCode Available | 3 |
| DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking | Oct 4, 2022 | Blind DockingDrug Design | CodeCode Available | 3 |
| Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule | May 12, 2025 | Drug DesignScheduling | CodeCode Available | 2 |
| Compositional Flows for 3D Molecule and Synthesis Pathway Co-design | Apr 10, 2025 | Drug Design | CodeCode Available | 2 |
| NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models | Dec 14, 2024 | BenchmarkingDrug Design | CodeCode Available | 2 |
| M^3-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery | Dec 8, 2024 | Drug DesignMolecular Property Prediction | CodeCode Available | 2 |
