| BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation | Jan 26, 2025 | 3D Molecule GenerationDrug Design | CodeCode Available | 0 |
| TFG-Flow: Training-free Guidance in Multimodal Generative Flow | Jan 24, 2025 | Drug Design | CodeCode Available | 1 |
| 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 |
| MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights | Dec 21, 2024 | Drug DesignMamba | CodeCode Available | 1 |
| Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces | Dec 16, 2024 | AllDrug Design | CodeCode Available | 1 |
| Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners | Dec 15, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models | Dec 14, 2024 | BenchmarkingDrug Design | CodeCode Available | 2 |
| Quadratic unconstrained binary optimization and constraint programming approaches for lattice-based cyclic peptide docking | Dec 13, 2024 | Drug Design | —Unverified | 0 |
| PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations | Dec 11, 2024 | Drug DesignProperty Prediction | CodeCode Available | 1 |
| Pharmacophore-guided de novo drug design with diffusion bridge | Dec 10, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| M^3-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery | Dec 8, 2024 | Drug DesignMolecular Property Prediction | CodeCode Available | 2 |
| 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 |
| DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback | Nov 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks | Nov 20, 2024 | Bayesian InferenceDrug Design | CodeCode Available | 2 |
| Hashing for Protein Structure Similarity Search | Nov 13, 2024 | Drug DesignProtein Function Prediction | —Unverified | 0 |
| Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction | Nov 13, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Dockformer: A transformer-based molecular docking paradigm for large-scale virtual screening | Nov 11, 2024 | Drug DesignMolecular Docking | —Unverified | 0 |
