Popular repositories Loading

1. selfies selfies Public

   Robust representation of semantically constrained graphs, in particular for molecules in chemistry

   Python 778 134

2. chemical_vae chemical_vae Public

   Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

   Python 525 189

3. stoned-selfies stoned-selfies Public

   This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

   Jupyter Notebook 129 39

4. ORGANIC ORGANIC Public

   Code repo for optimizing distributions of molecules.

   Jupyter Notebook 127 65

5. GA GA Public

   Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

   Python 110 37

6. phoenics phoenics Public

   Phoenics: Bayesian optimization for efficient experiment planning

   Python 93 20