| Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction | May 20, 2024 | Drug DesignMolecular Docking | CodeCode Available | 5 | 5 |
| ACEGEN: Reinforcement learning of generative chemical agents for drug discovery | May 7, 2024 | BenchmarkingDecision Making | CodeCode Available | 3 | 5 |
| DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking | Oct 4, 2022 | Blind DockingDrug Design | CodeCode Available | 3 | 5 |
| CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph | Jun 16, 2024 | Drug DesignFairness | CodeCode Available | 3 | 5 |
| Test-Time Training Scaling Laws for Chemical Exploration in Drug Design | Jan 31, 2025 | Drug DesignDrug Discovery | CodeCode Available | 3 | 5 |
| Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation | May 30, 2024 | DiversityDrug Design | CodeCode Available | 3 | 5 |
| Compositional Flows for 3D Molecule and Synthesis Pathway Co-design | Apr 10, 2025 | Drug Design | CodeCode Available | 2 | 5 |
| DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design | Feb 26, 2024 | AvgDrug Design | CodeCode Available | 2 | 5 |
| A Systematic Survey of Chemical Pre-trained Models | Oct 29, 2022 | Drug Designmolecular representation | CodeCode Available | 2 | 5 |
| 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction | Mar 6, 2023 | Drug Design | CodeCode Available | 2 | 5 |
