| Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation | Oct 4, 2021 | Drug DesignMolecular Docking | —Unverified | 0 |
| Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design | Oct 4, 2021 | Dimensionality ReductionDrug Design | —Unverified | 0 |
| Knowledge Guided Geometric Editing for Unsupervised Drug Design | Sep 29, 2021 | Drug Design | —Unverified | 0 |
| Deep Denerative Models for Drug Design and Response | Sep 14, 2021 | Drug DesignDrug Response Prediction | —Unverified | 0 |
| Hybrid quantum-classical machine learning for generative chemistry and drug design | Aug 26, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design | Aug 23, 2021 | Drug Design | —Unverified | 0 |
| New Candidates for Furin Inhibition as Probable Treat for COVID-19: Docking Output | Jul 27, 2021 | Drug Design | —Unverified | 0 |
| 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 |
| Realistic molecule optimization on a learned graph manifold | Jun 3, 2021 | Drug DesignGraph Generation | —Unverified | 0 |
