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| 3D Molecular Generation via Virtual Dynamics | Feb 12, 2023 | Drug DesignDrug Discovery | —Unverified | 0 |
| Transfer Learning for Bayesian Optimization: A Survey | Feb 12, 2023 | Bayesian OptimizationDrug Design | —Unverified | 0 |
| Protein-protein docking using a tensor train black-box optimization method | Feb 7, 2023 | Drug Design | —Unverified | 0 |
| Data-Efficient Protein 3D Geometric Pretraining via Refinement of Diffused Protein Structure Decoy | Feb 5, 2023 | DiversityDrug Design | —Unverified | 0 |
| Persistent Dirac for molecular representation | Feb 5, 2023 | Drug Designmolecular representation | —Unverified | 0 |
| StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes | Jan 29, 2023 | Drug Design | —Unverified | 0 |
| Domain-Agnostic Molecular Generation with Chemical Feedback | Jan 26, 2023 | Drug DesignLanguage Modeling | CodeCode Available | 1 |
| Geometric Graph Learning with Extended Atom-Types Features for Protein-Ligand Binding Affinity Prediction | Jan 15, 2023 | Drug DesignGraph Learning | CodeCode Available | 0 |
| Critical review of conformational B-cell epitope prediction methods | Jan 10, 2023 | BenchmarkingDrug Design | CodeCode Available | 0 |
