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| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | 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 |
| DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping | Aug 14, 2023 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Modeling PROTAC Degradation Activity with Machine Learning | Jun 4, 2024 | Binary ClassificationDrug Design | CodeCode Available | 1 | 5 |
| GraphGT: Machine Learning Datasets for Graph Generation and Transformation | Sep 24, 2021 | BIG-bench Machine LearningDrug Design | CodeCode Available | 1 | 5 |
| A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories | Jun 19, 2020 | Drug Design | CodeCode Available | 1 | 5 |
| GraphXForm: Graph transformer for computer-aided molecular design | Nov 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop | Jun 22, 2023 | Computational EfficiencyDrug Design | CodeCode Available | 1 | 5 |
| Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning | Apr 26, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
