Sustainable Reaction Engineering Group

Repositories

• summit

  Optimising chemical reactions using machine learning

  machine-learning chemistry optimization neural-networks drug-discovery bayesian-optimization nelder-mead
  Jupyter Notebook MIT 3 31 3 0 Updated Apr 17, 2021

• centripeta

  Code for the paper "Optimisation of formulations using robotic experiments driven by machine learning DoE"
  Python 0 2 0 0 Updated Mar 25, 2021

• blitz-bayesian-deep-learning

  Forked from piEsposito/blitz-bayesian-deep-learning

  A simple and extensible library to create Bayesian Neural Network layers on PyTorch.
  Python GPL-3.0 44 0 0 0 Updated Oct 7, 2020

• gryffin

  Forked from aspuru-guzik-group/gryffin
  Python Apache-2.0 7 0 0 0 Updated Sep 22, 2020

• chemopt

  Forked from lightingghost/chemopt

  Optimizing Chemical Reactions with Deep Reinforcement Learning
  Python MIT 28 0 0 0 Updated Jul 17, 2020

• scikit-quant

  Forked from scikit-quant/scikit-quant
  Python 6 0 0 0 Updated May 28, 2020

• tljh-rxns

  Plugin for TLJH for computational chemistry

  rdkit tljh-plugin
  Python 0 0 0 0 Updated May 12, 2020

• Pd-catalysed_C-H_activation_reaction_prediction

  This repository is associated to the paper "In silico rationalisation of selectivity and reactivity in Pd-catalysed C-H activation reactions"
  Python 0 0 0 0 Updated Mar 2, 2020

• picosdk-python-wrappers

  Forked from picotech/picosdk-python-wrappers

  A set of Python bindings and examples for PicoScope® oscilloscope and PicoLog® data logger products.
  Python ISC 61 0 0 0 Updated Feb 26, 2020