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 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆63Updated 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
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- ☆56Updated last year
- ☆45Updated 5 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 6 years ago
- ☆67Updated 5 years ago
- ☆41Updated 5 years ago
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- ☆42Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- ☆110Updated 4 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆76Updated 3 years ago
- ☆17Updated 3 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 4 months ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆53Updated 5 years ago
- ☆26Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago