| Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces | Dec 16, 2024 | AllDrug Design | CodeCode Available | 1 | 5 |
| Learning programs with magic values | Aug 5, 2022 | Drug DesignInductive logic programming | CodeCode Available | 1 | 5 |
| Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models? | Aug 14, 2023 | BenchmarkingDrug Design | CodeCode Available | 1 | 5 |
| DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks | Aug 10, 2021 | Drug Design | CodeCode Available | 1 | 5 |
| Accurate Pocket Identification for Binding-Site-Agnostic Docking | Feb 4, 2025 | Blind DockingDrug Design | CodeCode Available | 1 | 5 |
| Modeling PROTAC Degradation Activity with Machine Learning | Jun 4, 2024 | Binary ClassificationDrug Design | CodeCode Available | 1 | 5 |
| PepMNet: a hybrid deep learning model for predicting peptide properties using hierarchical graph representations | Dec 11, 2024 | Drug DesignProperty Prediction | CodeCode Available | 1 | 5 |
| DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking | Oct 15, 2024 | Blind DockingDrug Design | CodeCode Available | 1 | 5 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| De novo Drug Design using Reinforcement Learning with Multiple GPT Agents | Dec 21, 2023 | DiversityDrug Design | CodeCode Available | 1 | 5 |
| DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback | Nov 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Protein Language Models and Structure Prediction: Connection and Progression | Nov 30, 2022 | Drug DesignLanguage Modelling | CodeCode Available | 1 | 5 |
| Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining | Jun 16, 2020 | Drug DesignMolecular Graph Generation | CodeCode Available | 1 | 5 |
| Domain-Agnostic Molecular Generation with Chemical Feedback | Jan 26, 2023 | Drug DesignLanguage Modeling | CodeCode Available | 1 | 5 |
| DiffBindFR: An SE(3) Equivariant Network for Flexible Protein-Ligand Docking | Nov 26, 2023 | Drug DesignMolecular Docking | CodeCode Available | 1 | 5 |
| Structure-based drug design by denoising voxel grids | May 7, 2024 | DenoisingDrug Design | CodeCode Available | 1 | 5 |
| DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping | Aug 14, 2023 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Carbonic anhydrase II simulated with a universal neural network potential | Mar 18, 2025 | Drug Design | CodeCode Available | 0 | 5 |
| An Equivariant Generative Framework for Molecular Graph-Structure Co-Design | Apr 12, 2023 | 3D geometryDrug Design | CodeCode Available | 0 | 5 |
| Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation | Jun 1, 2025 | Bayesian OptimizationDrug Design | CodeCode Available | 0 | 5 |
| Discriminative Embeddings of Latent Variable Models for Structured Data | Mar 17, 2016 | Drug Design | CodeCode Available | 0 | 5 |
| An Efficient MCMC Approach to Energy Function Optimization in Protein Structure Prediction | Nov 6, 2022 | CPUDrug Design | CodeCode Available | 0 | 5 |
| Multi-Objective De Novo Drug Design with Conditional Graph Generative Model | Jan 18, 2018 | Drug Designvalid | CodeCode Available | 0 | 5 |
| N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules | Jun 24, 2018 | Drug DesignGraph Neural Network | CodeCode Available | 0 | 5 |
| BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation | Jan 26, 2025 | 3D Molecule GenerationDrug Design | CodeCode Available | 0 | 5 |
