| Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations | May 27, 2025 | Chemical Reaction PredictionDrug Design | —Unverified | 0 |
| A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly | May 27, 2025 | DenoisingDrug Design | —Unverified | 0 |
| Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization | May 22, 2025 | Drug DesignPose Prediction | —Unverified | 0 |
| Evolutionary training-free guidance in diffusion model for 3D multi-objective molecular generation | May 16, 2025 | DenoisingDrug Design | —Unverified | 0 |
| Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design | May 15, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule | May 12, 2025 | Drug DesignScheduling | CodeCode Available | 2 |
| A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization | May 9, 2025 | Drug Design | —Unverified | 0 |
| Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning | May 5, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks | May 1, 2025 | Deep Reinforcement LearningDrug Design | —Unverified | 0 |
| Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening | Apr 24, 2025 | Computational EfficiencyDrug Design | —Unverified | 0 |
