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| A 3D Generative Model for Structure-Based Drug Design | Mar 20, 2022 | Drug Designvalid | CodeCode Available | 2 |
| Efficient Evolutionary Search Over Chemical Space with Large Language Models | Jun 23, 2024 | Drug DesignEvolutionary Algorithms | CodeCode Available | 2 |
| Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule | May 12, 2025 | Drug DesignScheduling | CodeCode Available | 2 |
| Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets | May 15, 2022 | Drug DesignGraph Neural Network | CodeCode Available | 2 |
| Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration | May 30, 2023 | Drug Design | CodeCode Available | 2 |
| SILVR: Guided Diffusion for Molecule Generation | Apr 21, 2023 | Drug Design | CodeCode Available | 2 |
| NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models | Dec 14, 2024 | BenchmarkingDrug Design | CodeCode Available | 2 |
| Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks | Nov 20, 2024 | Bayesian InferenceDrug Design | CodeCode Available | 2 |
