YunjaeChoi / vaemols
Variational Autoencoder for Molecules
☆31Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for vaemols
- ☆45Updated 2 years ago
- ☆24Updated 9 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆48Updated this week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 8 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- Python for chemoinformatics☆50Updated 5 years ago
- Molecular Structure Generation☆22Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆35Updated 2 years ago
- ☆37Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆57Updated 3 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆23Updated 5 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆47Updated 4 years ago
- Predict optical properties of molecules with machine learning.☆23Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆54Updated 5 years ago
- graph generative model for molecule☆37Updated 4 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Practical Cheminformatics Blog Posts☆52Updated 2 weeks ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- ☆67Updated 2 years ago