| Towards Efficient Molecular Property Optimization with Graph Energy Based Models | Feb 17, 2025 | Drug Design | —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 |
| 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 |
| BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation | Jan 26, 2025 | 3D Molecule GenerationDrug Design | CodeCode Available | 0 |
| Federated Discrete Denoising Diffusion Model for Molecular Generation with OpenFL | Jan 21, 2025 | DenoisingDrug Design | CodeCode Available | 0 |
| Molecular Graph Contrastive Learning with Line Graph | Jan 15, 2025 | AttributeContrastive Learning | CodeCode Available | 0 |
| AlgoRxplorers | Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools | Jan 13, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| EquiBoost: An Equivariant Boosting Approach to Molecular Conformation Generation | Jan 9, 2025 | DiversityDrug Design | CodeCode Available | 0 |
| Unified Guidance for Geometry-Conditioned Molecular Generation | Jan 5, 2025 | Drug Design | —Unverified | 0 |
| BioTD: an online database of biotoxins | Dec 28, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners | Dec 15, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking | Dec 13, 2024 | Drug Design | —Unverified | 0 |
| Pharmacophore-guided de novo drug design with diffusion bridge | Dec 10, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Vector Optimization with Gaussian Process Bandits | Dec 3, 2024 | Drug Design | CodeCode Available | 0 |
| Rectified Flow For Structure Based Drug Design | Dec 2, 2024 | AvgDiversity | —Unverified | 0 |
| Enhancing Molecular Design through Graph-based Topological Reinforcement Learning | Nov 22, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| M2oE: Multimodal Collaborative Expert Peptide Model | Nov 20, 2024 | Drug Designmodel | CodeCode Available | 0 |
| Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction | Nov 13, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Hashing for Protein Structure Similarity Search | Nov 13, 2024 | Drug DesignProtein Function Prediction | —Unverified | 0 |
| Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening | Nov 11, 2024 | Drug DesignMolecular Docking | —Unverified | 0 |
| Improving Molecular Graph Generation with Flow Matching and Optimal Transport | Nov 8, 2024 | Drug DesignGraph Generation | —Unverified | 0 |
| Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy | Nov 5, 2024 | Drug Design | CodeCode Available | 0 |
| Towards Cross-Modal Text-Molecule Retrieval with Better Modality Alignment | Oct 31, 2024 | Contrastive Learningcross-modal alignment | CodeCode Available | 0 |
