papercodekl / MolecularGETLinks
☆16Updated 6 years ago
Alternatives and similar repositories for MolecularGET
Users that are interested in MolecularGET are comparing it to the libraries listed below
Sorting:
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆17Updated 3 years ago
- graph generative model for molecule☆40Updated 6 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
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- ☆20Updated last year
- ☆18Updated 2 years ago
- ☆25Updated 6 years ago
- ☆64Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- structure-based explanation methods☆28Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Updated 4 years ago
- source code for deppHop☆36Updated 3 years ago
- MCMG_V1☆76Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- ☆65Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆63Updated 2 years ago
- ☆26Updated 2 years ago
- ☆29Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- ☆56Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆35Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆48Updated 2 years ago