10 open source projects by aspuru-guzik-group

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

Rapid development of novel quantum algorithms

Code repo for optimizing distributions of molecules.

qTorch (Quantum Tensor Contraction Handler) https://arxiv.org/abs/1709.03636 -> for quantum simulation using tensor networks

A fully autodifferentiable and variational HF

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

Olympus: a benchmarking framework for noisy optimization and experiment planning

Phoenics: Bayesian optimization for efficient experiment planning

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

funsies is a lightweight workflow engine 🔧