CMACH508 / KGDiff
Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
☆28Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for KGDiff
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆28Updated 2 months ago
- ☆8Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆58Updated 3 months ago
- ☆48Updated 2 years ago
- ☆21Updated last year
- ☆32Updated last year
- ☆48Updated 11 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆13Updated this week
- ☆35Updated last year
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆11Updated 7 months ago
- 3D_Molecular_Generation☆79Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- ☆31Updated 9 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- ☆16Updated 3 weeks ago
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- ☆33Updated 6 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆39Updated last year
- ☆20Updated 7 months ago
- ☆18Updated this week
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆54Updated last year
- Papers about Structure-based Drug Design (SBDD)☆85Updated 2 weeks ago
- ☆50Updated 11 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆24Updated 3 weeks ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆26Updated 7 months ago