The Matter Lab

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1. selfies selfies Public

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

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2. chemical_vae chemical_vae Public

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

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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

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4. ORGANIC ORGANIC Public

   Code repo for optimizing distributions of molecules.

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5. GA GA Public

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

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6. olympus olympus Public

   Olympus: a benchmarking framework for noisy optimization and experiment planning

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