| General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design | Jun 24, 2024 | BenchmarkingDrug Design | CodeCode Available | 1 |
| Efficient Evolutionary Search Over Chemical Space with Large Language Models | Jun 23, 2024 | Drug DesignEvolutionary Algorithms | CodeCode Available | 2 |
| Explainable Machine Learning and Deep Learning Models for Predicting TAS2R-Bitter Molecule Interactions | Jun 21, 2024 | Drug DesignExplainable Models | —Unverified | 0 |
| Geometric-informed GFlowNets for Structure-Based Drug Design | Jun 16, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph | Jun 16, 2024 | Drug DesignFairness | CodeCode Available | 3 |
| 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 |
| BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design | May 27, 2024 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 |
| Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model | May 25, 2024 | Drug DesignRetrosynthesis | —Unverified | 0 |
| PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling | May 23, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction | May 20, 2024 | Drug DesignMolecular Docking | CodeCode Available | 5 |
| Guided Multi-objective Generative AI to Enhance Structure-based Drug Design | May 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning | May 10, 2024 | Drug DesignLanguage Modeling | —Unverified | 0 |
| DrugLLM: Open Large Language Model for Few-shot Molecule Generation | May 7, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| ACEGEN: Reinforcement learning of generative chemical agents for drug discovery | May 7, 2024 | BenchmarkingDecision Making | CodeCode Available | 3 |
| Navigating Chemical Space with Latent Flows | May 7, 2024 | DiversityDrug Design | CodeCode Available | 1 |
| Structure-based drug design by denoising voxel grids | May 7, 2024 | DenoisingDrug Design | CodeCode Available | 1 |
