| Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design | Oct 5, 2021 | Deep Reinforcement LearningDrug Design | —Unverified | 0 |
| Representation Learning on Graphs: Methods and Applications | Sep 17, 2017 | BIG-bench Machine LearningDimensionality Reduction | —Unverified | 0 |
| Research and development of MolAICal for drug design via deep learning and classical programming | Jun 17, 2020 | Deep LearningDrug Design | —Unverified | 0 |
| Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion | Mar 4, 2024 | Contrastive LearningDrug Design | —Unverified | 0 |
| Retro Drug Design: From Target Properties to Molecular Structures | May 11, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design | Nov 25, 2020 | Drug DesignRetrosynthesis | —Unverified | 0 |
| Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model | May 25, 2024 | Drug DesignRetrosynthesis | —Unverified | 0 |
| Rigidity strengthening is a vital mechanism for protein-ligand binding | Mar 31, 2017 | Drug DesignProtein Design | —Unverified | 0 |
| SAFE setup for generative molecular design | Oct 26, 2024 | Data AugmentationDrug Design | —Unverified | 0 |
| Scaffold-constrained molecular generation | Sep 15, 2020 | Drug DesignDrug Discovery | —Unverified | 0 |
