| HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder | Dec 6, 2021 | BenchmarkingGraph Learning | CodeCode Available | 1 |
| Molecular Graph Generation via Geometric Scattering | Oct 12, 2021 | Drug DesignGraph Generation | —Unverified | 0 |
| GraphEBM: Towards Permutation Invariant and Multi-Objective Molecular Graph Generation | Sep 29, 2021 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| Spanning Tree-based Graph Generation for Molecules | Sep 29, 2021 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| Molecule Generation by Principal Subgraph Mining and Assembling | Jun 29, 2021 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| 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 |
| Molecular Inverse-Design Platform for Material Industries | Apr 24, 2020 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| The general theory of permutation equivarant neural networks and higher order graph variational encoders | Apr 8, 2020 | Graph GenerationGraph Learning | CodeCode Available | 1 |
| GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation | Jan 26, 2020 | Density EstimationDrug Discovery | CodeCode Available | 1 |
| Black Box Recursive Translations for Molecular Optimization | Dec 21, 2019 | Drug DiscoveryMolecular Graph Generation | —Unverified | 0 |
| Graph Residual Flow for Molecular Graph Generation | Sep 30, 2019 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| GraphNVP: an Invertible Flow-based Model for Generating Molecular Graphs | Sep 25, 2019 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| MolecularRNN: Generating realistic molecular graphs with optimized properties | May 31, 2019 | Drug DiscoveryMolecular Graph Generation | CodeCode Available | 0 |
| All SMILES Variational Autoencoder | May 30, 2019 | AllDrug Discovery | —Unverified | 0 |
| GraphNVP: An Invertible Flow Model for Generating Molecular Graphs | May 28, 2019 | Graph GenerationMolecular Graph Generation | CodeCode Available | 0 |
| Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models | Nov 29, 2018 | BenchmarkingDiversity | CodeCode Available | 0 |
