| Visualizing Convolutional Neural Network Protein-Ligand Scoring | Mar 6, 2018 | Drug Design | CodeCode Available | 0 |
| Dr-COVID: Graph Neural Networks for SARS-CoV-2 Drug Repurposing | Dec 3, 2020 | Drug DesignGraph Neural Network | CodeCode Available | 0 |
| DP-Fast MH: Private, Fast, and Accurate Metropolis-Hastings for Large-Scale Bayesian Inference | Mar 10, 2023 | Bayesian InferenceDrug Design | CodeCode Available | 0 |
| Discriminative Embeddings of Latent Variable Models for Structured Data | Mar 17, 2016 | Drug Design | CodeCode Available | 0 |
| Carbonic anhydrase II simulated with a universal neural network potential | Mar 18, 2025 | Drug Design | CodeCode Available | 0 |
| GEO-Nav: a geometric dataset of voltage-gated sodium channels | Jun 21, 2023 | Drug DesignMorphological Analysis | CodeCode Available | 0 |
| TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models | Oct 28, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening | Jul 20, 2024 | Drug Design | CodeCode Available | 0 |
| Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation | Jun 1, 2025 | Bayesian OptimizationDrug Design | CodeCode Available | 0 |
| YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-Attention | Jun 27, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference? | Mar 20, 2021 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| A Deep Generative Model for Fragment-Based Molecule Generation | Feb 28, 2020 | Drug DesignLanguage Modeling | CodeCode Available | 0 |
| Geometric Graph Learning with Extended Atom-Types Features for Protein-Ligand Binding Affinity Prediction | Jan 15, 2023 | Drug DesignGraph Learning | CodeCode Available | 0 |
| DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction | Jan 19, 2024 | Contrastive LearningDrug Design | CodeCode Available | 0 |
| Deep Reinforcement Learning for De-Novo Drug Design | Nov 29, 2017 | Deep Reinforcement LearningDrug Design | CodeCode Available | 0 |
