Popular repositories Loading

1. selfies selfies Public

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

   Python 838 144

2. chemical_vae chemical_vae Public

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

   Python 557 190

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 133 40

4. ORGANIC ORGANIC Public

   Code repo for optimizing distributions of molecules.

   Jupyter Notebook 130 65

5. GA GA Public

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

   Python 119 36

6. olympus olympus Public

   Olympus: a benchmarking framework for noisy optimization and experiment planning

   Jupyter Notebook 98 30