The Matter Lab's repositories
chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
da_for_polymers
Augmenting Polymer Datasets via Iterative Rearrangement
long-acting-injectables
Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
gryffin-known-constraints
Results for Bayesian optimization with known experimental and design constraints for chemistry applications
atlas-unknown-constraints
Unknown constraints in Bayesian optimization benchmark with Atlas
Artificial-Design-of-Organic-Emitters
Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".
Rational-design-of-organic-molecules-with-inverted-gaps
Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
themachine-pycontrol
Repository for Python control of The Machine synthesis robot
VFVS-docking-new
VirtualFlow for Virtual Screening