Aspuru-Guzik group repo

Repositories

• tequila

  Rapid development of novel quantum algorithms
  Jupyter Notebook MIT 18 90 1 3 Updated Oct 18, 2020

• olympus

  Olympus: a benchmarking framework for noisy optimization and experiment planning

  machine-learning chemistry optimization materials-science experimental-design
  Python MIT 0 10 1 0 Updated Oct 14, 2020

• selfies

  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  Python Apache-2.0 37 128 1 0 Updated Oct 14, 2020

• Meta-VQE

  Meta-VQE data and examples repository
  Jupyter Notebook 0 1 0 0 Updated Oct 13, 2020

• chemical_vae

  Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
  Python Apache-2.0 97 241 25 1 Updated Sep 25, 2020

• gryffin
  Python Apache-2.0 4 6 2 0 Updated Sep 17, 2020

• xtb-gaussian

  A wrapper to run xtb inside Gaussian.

  chemistry computational-chemistry quantum-chemistry gaussian16 xtb
  Perl MIT 1 3 0 0 Updated Aug 18, 2020

• DiffiQult

  A fully autodifferentiable and variational HF
  Python MIT 4 23 0 1 Updated Jun 18, 2020

• Theseus

  Conceptual understanding through efficient inverse-design of quantum optical experiments
  1 5 0 0 Updated May 17, 2020

• GA

  Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space
  Python 4 27 0 0 Updated Apr 28, 2020

• Computer-vision-for-the-chemistry-lab

  Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving materials in mostly transparent vessels
  Python 1 3 0 0 Updated Mar 27, 2020

• Instance-segmentation-of-images-of-materials-in-transparent-vessels-using-GES-net-

  Hierarchical instance aware segmentation of materials in vessels in chemistry lab setting using generator evaluator selector net
  Python 0 0 0 0 Updated Mar 27, 2020

• Semantic-segmentation-of-materials-and-vessels-in-chemistry-lab-using-FCN

  Given an image find the region of vessels/container and the material inside it. Assign one or class per pixel using fully convolutional net (FCN)) for semantic segmentation.
  Python 0 0 0 0 Updated Mar 27, 2020

• ChemOS
  Python 7 26 0 0 Updated Mar 1, 2020

• quaterny_opvs
  Jupyter Notebook 0 0 0 0 Updated Jan 11, 2020

• SCILLA

  Automated discovery of superconducting circuits
  Python Apache-2.0 2 10 0 0 Updated Dec 10, 2019

• phoenics

  Phoenics: Bayesian optimization for efficient experiment planning

  bayesian-optimization self-driving-laboratories experiment-planning phoenics
  Python Apache-2.0 10 52 3 0 Updated Jul 3, 2019

• gp_redox_rxn

  Code repo for redox potentials with GPs
  Jupyter Notebook MIT 2 6 1 0 Updated May 8, 2019

• ORGANIC

  Code repo for optimizing distributions of molecules.
  Jupyter Notebook GPL-3.0 54 95 10 1 Updated Apr 9, 2019

• qtorch

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

  simulation quantum networks tensor linegraph qtorch quickbb
  C Apache-2.0 5 41 0 0 Updated Mar 6, 2019

• gpHSP

  Code to build a probabilistic predictive model for HSP
  Jupyter Notebook MIT 3 11 1 0 Updated Feb 21, 2019

• jobman

  A library for managing job submissions.
  Python Apache-2.0 1 1 0 0 Updated Aug 25, 2017

• mission_control

  MissionControl: a workflow library.
  Python Apache-2.0 1 2 0 0 Updated Aug 21, 2017

• sqlalchemy_eav

  SqlAlchemy EAV Toolkit
  Python Apache-2.0 1 0 0 0 Updated Jul 14, 2017