| Geometry-Complete Diffusion for 3D Molecule Generation and Optimization | Feb 8, 2023 | 3D Molecule GenerationDenoising | CodeCode Available | 2 |
| FastFlows: Flow-Based Models for Molecular Graph Generation | Jan 28, 2022 | Graph GenerationMolecular Graph Generation | CodeCode Available | 2 |
| Optimization of Molecules via Deep Reinforcement Learning | Oct 19, 2018 | Deep Reinforcement LearningMolecular Graph Generation | CodeCode Available | 1 |
| HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder | Dec 6, 2021 | BenchmarkingGraph Learning | CodeCode Available | 1 |
| Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation | May 21, 2023 | 3D Molecule GenerationDrug Discovery | CodeCode Available | 1 |
| Molecule Generation by Principal Subgraph Mining and Assembling | Jun 29, 2021 | 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 |
| MoFlow: An Invertible Flow Model for Generating Molecular Graphs | Jun 17, 2020 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| The general theory of permutation equivarant neural networks and higher order graph variational encoders | Apr 8, 2020 | Graph GenerationGraph Learning | CodeCode Available | 1 |
| Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation | Jan 1, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Junction Tree Variational Autoencoder for Molecular Graph Generation | Feb 12, 2018 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| A Simple and Scalable Representation for Graph Generation | Dec 4, 2023 | Graph GenerationMolecular Graph Generation | CodeCode Available | 1 |
| Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks | Feb 15, 2023 | Generative Adversarial NetworkMolecular Graph Generation | CodeCode Available | 1 |
| GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation | Jan 26, 2020 | Density EstimationDrug Discovery | CodeCode Available | 1 |
| 3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation | Mar 11, 2024 | DecoderDrug Discovery | CodeCode Available | 1 |
| Graph Generation with Diffusion Mixture | Feb 7, 2023 | 3D Molecule GenerationGraph Generation | CodeCode Available | 1 |
| MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation | May 15, 2023 | Graph GenerationMolecular Graph Generation | CodeCode Available | 1 |
| GraphEBM: Towards Permutation Invariant and Multi-Objective Molecular Graph Generation | Sep 29, 2021 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| All SMILES Variational Autoencoder | May 30, 2019 | AllDrug Discovery | —Unverified | 0 |
| GraphDF: A Discrete Flow Model for Molecular Graph Generation | Feb 1, 2021 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| GUISE: Graph GaUssIan Shading watErmark | Oct 14, 2024 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| Conditional β-VAE for De Novo Molecular Generation | May 2, 2022 | Drug DiscoveryMolecular Graph Generation | —Unverified | 0 |
| Graph Residual Flow for Molecular Graph Generation | Sep 30, 2019 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| Improving Molecular Graph Generation with Flow Matching and Optimal Transport | Nov 8, 2024 | Drug DesignGraph Generation | —Unverified | 0 |
| FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching | Feb 19, 2025 | DiversityDrug Discovery | —Unverified | 0 |
