| Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks | Feb 20, 2025 | BenchmarkingCombinatorial Optimization | —Unverified | 0 |
| Towards Efficient Molecular Property Optimization with Graph Energy Based Models | Feb 17, 2025 | Drug Design | —Unverified | 0 |
| Knowledge-aware contrastive heterogeneous molecular graph learning | Feb 17, 2025 | BenchmarkingContrastive Learning | —Unverified | 0 |
| E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction | Feb 15, 2025 | Activity PredictionDrug Design | —Unverified | 0 |
| Mol-MoE: Training Preference-Guided Routers for Molecule Generation | Feb 8, 2025 | BenchmarkingDrug Design | CodeCode Available | 0 |
| 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery | Feb 7, 2025 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Accurate Pocket Identification for Binding-Site-Agnostic Docking | Feb 4, 2025 | Blind DockingDrug Design | CodeCode Available | 1 |
| Test-Time Training Scaling Laws for Chemical Exploration in Drug Design | Jan 31, 2025 | Drug DesignDrug Discovery | CodeCode Available | 3 |
| Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization | Jan 31, 2025 | Bayesian OptimizationDrug Design | —Unverified | 0 |
| REINFORCE-ING Chemical Language Models in Drug Design | Jan 27, 2025 | Drug Design | —Unverified | 0 |
