| Retro Drug Design: From Target Properties to Molecular Structures | May 11, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| tFold-TR: Combining Deep Learning Enhanced Hybrid Potential Energy for Template-Based Modeling Structure Refinement | May 10, 2021 | Drug DesignProtein Structure Prediction | —Unverified | 0 |
| Combating small molecule aggregation with machine learning | May 1, 2021 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| Using the structural kinome to systematize kinase drug discovery | Apr 27, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| Learning to design drug-like molecules in three-dimensional space using deep generative models | Apr 17, 2021 | Drug Designvalid | —Unverified | 0 |
| ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning | Apr 17, 2021 | Drug DesignMolecular Docking | CodeCode Available | 0 |
| Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference? | Mar 20, 2021 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Molecular Representation Learning by Leveraging Chemical Information | Mar 15, 2021 | Drug DesignGraph Property Prediction | —Unverified | 0 |
| Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective | Feb 10, 2021 | Drug Design | —Unverified | 0 |
| ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening | Feb 8, 2021 | Drug DesignGraph Neural Network | —Unverified | 0 |
