| Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction | May 20, 2024 | Drug DesignMolecular Docking | CodeCode Available | 5 | 5 |
| Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation | May 30, 2024 | DiversityDrug Design | CodeCode Available | 3 | 5 |
| DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking | Oct 4, 2022 | Blind DockingDrug Design | CodeCode Available | 3 | 5 |
| ACEGEN: Reinforcement learning of generative chemical agents for drug discovery | May 7, 2024 | BenchmarkingDecision Making | 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 |
| CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph | Jun 16, 2024 | Drug DesignFairness | CodeCode Available | 3 | 5 |
| PPFlow: Target-aware Peptide Design with Torsional Flow Matching | Mar 5, 2024 | Drug DesignDrug Discovery | CodeCode Available | 2 | 5 |
| Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing | Dec 21, 2022 | Contrastive LearningDrug Design | CodeCode Available | 2 | 5 |
| Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule | May 12, 2025 | Drug DesignScheduling | CodeCode Available | 2 | 5 |
| 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 | 5 |
| A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation | Feb 13, 2024 | Drug Design | CodeCode Available | 2 | 5 |
| NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models | Dec 14, 2024 | BenchmarkingDrug Design | CodeCode Available | 2 | 5 |
| Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets | May 15, 2022 | Drug DesignGraph Neural Network | CodeCode Available | 2 | 5 |
| Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration | May 30, 2023 | Drug Design | CodeCode Available | 2 | 5 |
| Mamba-360: Survey of State Space Models as Transformer Alternative for Long Sequence Modelling: Methods, Applications, and Challenges | Apr 24, 2024 | Drug DesignInductive Bias | CodeCode Available | 2 | 5 |
| DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design | Feb 26, 2024 | AvgDrug Design | CodeCode Available | 2 | 5 |
| 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction | Mar 6, 2023 | Drug Design | CodeCode Available | 2 | 5 |
| Multi-Objective Molecule Generation using Interpretable Substructures | Feb 8, 2020 | DiversityDrug Design | CodeCode Available | 2 | 5 |
| A 3D Generative Model for Structure-Based Drug Design | Mar 20, 2022 | Drug Designvalid | CodeCode Available | 2 | 5 |
| Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond | Jul 13, 2023 | Drug DesignDrug Discovery | CodeCode Available | 2 | 5 |
| Generative Flows on Synthetic Pathway for Drug Design | Oct 6, 2024 | Drug DesignDrug Discovery | CodeCode Available | 2 | 5 |
| Hopfield Networks is All You Need | Jul 16, 2020 | AllDrug Design | CodeCode Available | 2 | 5 |
| Compositional Flows for 3D Molecule and Synthesis Pathway Co-design | Apr 10, 2025 | Drug Design | CodeCode Available | 2 | 5 |
| A Systematic Survey of Chemical Pre-trained Models | Oct 29, 2022 | Drug Designmolecular representation | CodeCode Available | 2 | 5 |
| Efficient Evolutionary Search Over Chemical Space with Large Language Models | Jun 23, 2024 | Drug DesignEvolutionary Algorithms | CodeCode Available | 2 | 5 |
