conghaowang / GLDMLinks
☆20Updated last year
Alternatives and similar repositories for GLDM
Users that are interested in GLDM are comparing it to the libraries listed below
Sorting:
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- MGA☆44Updated 5 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆17Updated 3 years ago
- a multi-property optimization method.☆32Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆48Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆56Updated last year
- 3D_Molecular_Generation☆103Updated last year
- ☆16Updated 4 years ago
- ☆59Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆26Updated 2 years ago
- ☆41Updated 9 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆35Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- my own studied materials and scripts☆58Updated last week
- ☆59Updated 2 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆26Updated last month
- ☆22Updated 2 years ago