tuanle618 / eqgat-diff
☆11Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for eqgat-diff
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆11Updated 7 months ago
- ☆18Updated 4 months ago
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆25Updated last month
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- ☆32Updated last year
- ☆52Updated last year
- ☆21Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- ☆31Updated 9 months ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design (also Spotlighted in NeurIPS GenBio Workshop 2023)☆8Updated 2 months ago
- ☆56Updated 8 months ago
- ☆14Updated 8 months ago
- ☆26Updated 8 months ago
- ☆77Updated 8 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆40Updated 3 months ago
- ☆48Updated 11 months ago
- ☆35Updated last year
- ☆15Updated 8 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 weeks ago
- graph generative model for molecule☆37Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆62Updated 4 months ago
- ☆27Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 10 months ago
- ☆19Updated last month
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago