| HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space | Nov 30, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking | Nov 15, 2021 | Drug DesignGraph Matching | CodeCode Available | 1 |
| Equivalent Distance Geometry Error for Molecular Conformation Comparison | Nov 13, 2021 | Drug Design | CodeCode Available | 0 |
| AI challenges for predicting the impact of mutations on protein stability | Nov 8, 2021 | Computational EfficiencyDrug Design | —Unverified | 0 |
| Structure-aware generation of drug-like molecules | Nov 7, 2021 | Drug Design | —Unverified | 0 |
| Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces | Nov 1, 2021 | Bayesian OptimizationDrug Design | CodeCode Available | 1 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| De Novo Molecular Generation with Stacked Adversarial Model | Oct 24, 2021 | Drug Designvalid | —Unverified | 0 |
| Molecular Graph Generation via Geometric Scattering | Oct 12, 2021 | Drug DesignGraph Generation | —Unverified | 0 |
| An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design | Oct 10, 2021 | Drug DesignGenerative Adversarial Network | —Unverified | 0 |
