| Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation | Mar 8, 2025 | Drug DesignGraph Generation | —Unverified | 0 |
| Learning-Order Autoregressive Models with Application to Molecular Graph Generation | Mar 7, 2025 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching | Feb 19, 2025 | DiversityDrug Discovery | —Unverified | 0 |
| Flatten Graphs as Sequences: Transformers are Scalable Graph Generators | Feb 4, 2025 | DecoderGraph Generation | —Unverified | 0 |
| Improving Molecular Graph Generation with Flow Matching and Optimal Transport | Nov 8, 2024 | Drug DesignGraph Generation | —Unverified | 0 |
| GUISE: Graph GaUssIan Shading watErmark | Oct 14, 2024 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| Training-Free Guidance for Discrete Diffusion Models for Molecular Generation | Sep 11, 2024 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model | Aug 19, 2024 | Computational chemistryDenoising | CodeCode Available | 0 |
| GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings | Aug 18, 2024 | Molecular Graph Generationvalid | CodeCode Available | 0 |
| Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space | Jun 15, 2024 | Edge ClassificationGraph Generation | —Unverified | 0 |
| 3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation | Mar 11, 2024 | DecoderDrug Discovery | CodeCode Available | 1 |
| Overcoming Order in Autoregressive Graph Generation | Feb 4, 2024 | Graph GenerationMolecular Graph Generation | —Unverified | 0 |
| A Simple and Scalable Representation for Graph Generation | Dec 4, 2023 | Graph GenerationMolecular Graph Generation | CodeCode Available | 1 |
| Will More Expressive Graph Neural Networks do Better on Generative Tasks? | Aug 23, 2023 | Bayesian OptimisationGraph Generation | —Unverified | 0 |
| Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation | May 21, 2023 | 3D Molecule GenerationDrug Discovery | CodeCode Available | 1 |
| MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation | May 15, 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 |
| Geometry-Complete Diffusion for 3D Molecule Generation and Optimization | Feb 8, 2023 | 3D Molecule GenerationDenoising | CodeCode Available | 2 |
| Graph Generation with Diffusion Mixture | Feb 7, 2023 | 3D Molecule GenerationGraph Generation | CodeCode Available | 1 |
| Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation | Jan 1, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Molecular Graph Generation by Decomposition and Reassembling | Dec 11, 2022 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| Conditional β-VAE for De Novo Molecular Generation | May 2, 2022 | Drug DiscoveryMolecular Graph Generation | —Unverified | 0 |
| Interpretable Molecular Graph Generation via Monotonic Constraints | Feb 28, 2022 | DisentanglementDrug Discovery | —Unverified | 0 |
| Target-aware Molecular Graph Generation | Feb 10, 2022 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| FastFlows: Flow-Based Models for Molecular Graph Generation | Jan 28, 2022 | Graph GenerationMolecular Graph Generation | CodeCode Available | 2 |