MarcusOlivecrona / REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
☆312Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for REINVENT
- ☆339Updated last year
- Deep Reinforcement Learning for de-novo Drug Design☆354Updated 2 years ago
- Benchmarks for generative chemistry☆414Updated 9 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆220Updated 2 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆197Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆257Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆378Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆135Updated 9 months ago
- Template-free prediction of organic reaction outcomes☆151Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆233Updated 3 weeks ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆200Updated last year
- Tutorials to learn how to work with the RDKit☆265Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆223Updated last year
- ☆344Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆225Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆293Updated 2 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆188Updated 2 years ago
- CReM: chemically reasonable mutations framework☆209Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆373Updated 3 weeks ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆145Updated 6 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆317Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆365Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆205Updated 3 weeks ago
- ☆154Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆159Updated 3 years ago
- Code repo for optimizing distributions of molecules.☆128Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆144Updated last year