| ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation | Feb 20, 2025 | 3D Molecule GenerationProtein Design | CodeCode Available | 2 |
| NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation | Feb 18, 2025 | 3D Generation3D Molecule Generation | CodeCode Available | 2 |
| Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation | Apr 30, 2024 | 3D Molecule Generation | CodeCode Available | 2 |
| Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks | Mar 17, 2024 | 3D Molecule Generation | CodeCode Available | 2 |
| Geometric Latent Diffusion Models for 3D Molecule Generation | May 2, 2023 | 3D Molecule GenerationUnconditional Molecule Generation | CodeCode Available | 2 |
| Geometry-Complete Diffusion for 3D Molecule Generation and Optimization | Feb 8, 2023 | 3D Molecule GenerationDenoising | CodeCode Available | 2 |
| Equivariant Energy-Guided SDE for Inverse Molecular Design | Sep 30, 2022 | 3D Molecule GenerationDrug Discovery | CodeCode Available | 2 |
| GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation | Apr 30, 2025 | 3D Molecule GenerationBenchmarking | CodeCode Available | 1 |
| Score-based 3D molecule generation with neural fields | Jan 15, 2025 | 3D Molecule Generation | CodeCode Available | 1 |
| D3MES: Diffusion Transformer with multihead equivariant self-attention for 3D molecule generation | Jan 13, 2025 | 3D Molecule Generation | CodeCode Available | 1 |
| BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design | May 27, 2024 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 |
| Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation | Nov 27, 2023 | 3D geometry3D Molecule Generation | CodeCode Available | 1 |
| 3D molecule generation by denoising voxel grids | Jun 13, 2023 | 3D Molecule GenerationDenoising | CodeCode Available | 1 |
| Learning Subpocket Prototypes for Generalizable Structure-based Drug Design | May 22, 2023 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 |
| Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation | May 21, 2023 | 3D Molecule GenerationDrug Discovery | CodeCode Available | 1 |
| MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation | May 11, 2023 | 3D Molecule Generation | CodeCode Available | 1 |
| Graph Generation with Diffusion Mixture | Feb 7, 2023 | 3D Molecule GenerationGraph Generation | CodeCode Available | 1 |
| Bures-Wasserstein Flow Matching for Graph Generation | Jun 16, 2025 | 3D Molecule GenerationDrug Discovery | —Unverified | 0 |
| Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment | Jun 11, 2025 | 3D Molecule GenerationDenoising | CodeCode Available | 0 |
| Applications of Modular Co-Design for De Novo 3D Molecule Generation | May 23, 2025 | 3D Molecule GenerationDenoising | —Unverified | 0 |
| Scalable Autoregressive 3D Molecule Generation | May 20, 2025 | 3D Molecule Generation | —Unverified | 0 |
| Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling | Mar 19, 2025 | 3D Molecule GenerationDrug Discovery | —Unverified | 0 |
| Straight-Line Diffusion Model for Efficient 3D Molecular Generation | Mar 4, 2025 | 3D Molecule GenerationImage Generation | CodeCode Available | 0 |
| BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation | Jan 26, 2025 | 3D Molecule GenerationDrug Design | CodeCode Available | 0 |
| Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation | Dec 19, 2024 | 3D Molecule GenerationDrug Discovery | —Unverified | 0 |
