ETHmodlab / BIMODALLinks
Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
☆53Updated 5 years ago
Alternatives and similar repositories for BIMODAL
Users that are interested in BIMODAL are comparing it to the libraries listed below
Sorting:
- graph generative model for molecule☆40Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆45Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆59Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- ☆56Updated last year
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆52Updated 5 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆40Updated 5 years ago
- ☆26Updated last year
- ☆42Updated 3 years ago
- ☆67Updated 5 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- Code for memory-assisted reinforcement learning☆23Updated 5 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- ☆17Updated 3 years ago
- ☆108Updated 4 years ago
- ☆22Updated 3 years ago
- ☆45Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year