| From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics | Jun 13, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching | Jun 11, 2024 | 3D GenerationDrug Design | —Unverified | 0 |
| Diffusion Models in De Novo Drug Design | Jun 7, 2024 | Computational chemistryDenoising | —Unverified | 0 |
| A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences | Jun 7, 2024 | Bayesian OptimizationDrug Design | CodeCode Available | 1 |
| Modeling PROTAC Degradation Activity with Machine Learning | Jun 4, 2024 | Binary ClassificationDrug Design | CodeCode Available | 1 |
| Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate? | Jun 4, 2024 | Drug Design | CodeCode Available | 1 |
| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| TAGMol: Target-Aware Gradient-guided Molecule Generation | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Predicting solvation free energies with an implicit solvent machine learning potential | May 31, 2024 | Drug DesignGraph Neural Network | CodeCode Available | 0 |
| Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Backbone Generation | May 30, 2024 | DiversityDrug Design | CodeCode Available | 3 |
