jostorge / diffusion-hopping
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
☆32Updated last year
Alternatives and similar repositories for diffusion-hopping:
Users that are interested in diffusion-hopping are comparing it to the libraries listed below
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- ☆32Updated 2 years ago
- ☆38Updated last year
- ☆55Updated last year
- ☆56Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- ☆13Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆50Updated last month
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆63Updated 4 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 10 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- ☆42Updated 3 months ago
- ☆33Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆29Updated 3 weeks ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆39Updated 2 weeks ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆57Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆25Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- ☆22Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆34Updated 3 weeks ago
- Benchmarking deep learning models generating molecules in 3D☆16Updated this week