Popular repositories Loading

1. selfies selfies Public

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

   Python 672 128

2. chemical_vae chemical_vae Public

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

   Python 489 183

3. ORGANIC ORGANIC Public

   Code repo for optimizing distributions of molecules.

   Jupyter Notebook 127 63

4. 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 120 36

5. GA GA Public

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

   Python 100 36

6. phoenics phoenics Public

   Phoenics: Bayesian optimization for efficient experiment planning

   Python 89 19