| Improving black-box optimization in VAE latent space using decoder uncertainty | Jun 30, 2021 | DecoderDrug Design | CodeCode Available | 1 |
| Scientific Language Models for Biomedical Knowledge Base Completion: An Empirical Study | Jun 17, 2021 | Drug DesignKnowledge Base Completion | CodeCode Available | 1 |
| Machine Learning Implicit Solvation for Molecular Dynamics | Jun 14, 2021 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
| Robust Graph Meta-learning for Weakly-supervised Few-shot Node Classification | Jun 12, 2021 | ClassificationDrug Design | —Unverified | 0 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Realistic molecule optimization on a learned graph manifold | Jun 3, 2021 | Drug DesignGraph Generation | —Unverified | 0 |
| 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 |
| Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates | May 7, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Combating small molecule aggregation with machine learning | May 1, 2021 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
