MarcusOlivecrona / REINVENTLinks
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
☆326Updated 4 years ago
Alternatives and similar repositories for REINVENT
Users that are interested in REINVENT are comparing it to the libraries listed below
Sorting:
- Deep Reinforcement Learning for de-novo Drug Design☆362Updated 3 years ago
- ☆360Updated 3 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆186Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆273Updated 2 years ago
- Benchmarks for generative chemistry☆468Updated last year
- ☆389Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆240Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆265Updated 9 months ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆155Updated 6 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆524Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆406Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆214Updated 2 years ago
- Software package for computer aided synthesis planning☆235Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- ☆164Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆331Updated last year
- ☆128Updated 2 years ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆244Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆243Updated 3 months ago
- ☆186Updated 2 years ago
- Tutorials to learn how to work with the RDKit☆294Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆323Updated 3 weeks ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Updated 6 years ago