| High-Dimensional Bayesian Optimisation with Variational Autoencoders and Deep Metric Learning | Jun 7, 2021 | Bayesian OptimisationMetric Learning | CodeCode Available | 0 |
| Realistic molecule optimization on a learned graph manifold | Jun 3, 2021 | Drug DesignGraph Generation | —Unverified | 0 |
| MARS: Markov Molecular Sampling for Multi-objective Drug Discovery | Mar 18, 2021 | Drug DiscoveryGraph Neural Network | CodeCode Available | 0 |
| Graph Energy-based Model for Molecular Graph Generation | Feb 26, 2021 | Graph Generationmodel | —Unverified | 0 |
| GraphDF: A Discrete Flow Model for Molecular Graph Generation | Feb 1, 2021 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| GraphEBM: Molecular Graph Generation with Energy-Based Models | Jan 31, 2021 | Graph GenerationMolecular Graph Generation | CodeCode Available | 0 |
| Molecular graph generation with Graph Neural Networks | Dec 14, 2020 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| Reinforced Molecular Optimization with Neighborhood-Controlled Grammars | Nov 14, 2020 | Graph GenerationMolecular Graph Generation | CodeCode Available | 0 |
| MoFlow: An Invertible Flow Model for Generating Molecular Graphs | Jun 17, 2020 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining | Jun 16, 2020 | Drug DesignMolecular Graph Generation | CodeCode Available | 1 |
