tsa87 / TacoGFN-SBDD
[TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design (also Spotlighted in NeurIPS GenBio Workshop 2023)
☆8Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for TacoGFN-SBDD
- 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
- ☆14Updated 8 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 9 months ago
- ☆31Updated 9 months ago
- ☆11Updated 7 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- ☆18Updated 4 months ago
- ☆21Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆25Updated last month
- ☆48Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- ☆8Updated 3 weeks ago
- generative model for drug discovery☆58Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆58Updated 3 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆24Updated 2 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆40Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- Diffusion-based molecule conformer generation☆38Updated 7 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- ☆32Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 weeks ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆26Updated last year
- ☆33Updated 6 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆22Updated 9 months ago
- ☆24Updated 10 months ago