isayev / ReLeaSELinks
Deep Reinforcement Learning for de-novo Drug Design
☆363Updated 3 years ago
Alternatives and similar repositories for ReLeaSE
Users that are interested in ReLeaSE are comparing it to the libraries listed below
Sorting:
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆330Updated 4 years ago
- Benchmarks for generative chemistry☆483Updated last year
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆215Updated 2 years ago
- ☆363Updated 5 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Graph neural networks for molecular design.☆376Updated 2 years ago
- ☆393Updated 3 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆347Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆537Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Open Drug Discovery Toolkit☆449Updated 2 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆330Updated 2 months ago
- Code repo for optimizing distributions of molecules.☆129Updated 6 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆931Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆280Updated 3 years ago
- The official implementation of the Molecule Attention Transformer.☆251Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆168Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆412Updated 3 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Updated 2 years ago
- Tutorials to learn how to work with the RDKit☆300Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- active learning for accelerated high-throughput virtual screening☆194Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆250Updated 2 years ago
- CReM: chemically reasonable mutations framework☆247Updated 2 weeks ago
- Template-free prediction of organic reaction outcomes☆159Updated 6 years ago
- Software package for computer aided synthesis planning☆241Updated last year