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| Discriminative Embeddings of Latent Variable Models for Structured Data | Mar 17, 2016 | Drug Design | 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 |
| An Efficient MCMC Approach to Energy Function Optimization in Protein Structure Prediction | Nov 6, 2022 | CPUDrug Design | CodeCode Available | 0 | 5 |
| Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy | Nov 5, 2024 | Drug Design | CodeCode Available | 0 | 5 |
| NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα Receptor | Dec 3, 2023 | Drug Design | 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 |
| Multi-Objective De Novo Drug Design with Conditional Graph Generative Model | Jan 18, 2018 | Drug Designvalid | CodeCode Available | 0 | 5 |
| Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening | Jul 20, 2024 | Drug Design | CodeCode Available | 0 | 5 |
