papercodekl / MolecularGETLinks
☆16Updated 5 years ago
Alternatives and similar repositories for MolecularGET
Users that are interested in MolecularGET are comparing it to the libraries listed below
Sorting:
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- MGA☆44Updated 4 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- graph generative model for molecule☆40Updated 5 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆45Updated 5 years ago
- ☆17Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 2 months ago
- ☆64Updated 4 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Updated 4 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- ☆64Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆17Updated 2 years ago
- MCMG_V1☆75Updated 2 years ago
- ☆18Updated 4 years ago
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- ☆25Updated 5 years ago
- ☆58Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated 2 years ago
- ☆20Updated 10 months ago
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- ☆26Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated 2 weeks ago