wangyu-sd / RetroExplainerLinks
RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
☆81Updated 2 years ago
Alternatives and similar repositories for RetroExplainer
Users that are interested in RetroExplainer are comparing it to the libraries listed below
Sorting:
- ☆75Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Updated 10 months ago
- ☆64Updated 2 years ago
- a multi-property optimization method.☆32Updated last year
- 3D_Molecular_Generation☆103Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆204Updated 11 months ago
- ☆65Updated 7 months ago
- ☆61Updated 3 years ago
- ☆52Updated 5 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- MGA☆44Updated 5 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- MCMG_V1☆76Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Updated 3 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- ☆65Updated 4 years ago
- ☆59Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- ☆38Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Trained caffe models☆97Updated 2 years ago
- ☆32Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- ☆134Updated 3 years ago
- ☆145Updated 5 months ago