Sustainable Reaction Engineering Group (@sustainable-processes)
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sustainable-processes

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Top repositories

1

summit

Optimising chemical reactions using machine learning
Jupyter Notebook
118
star
2

ORDerly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
Python
66
star
3

pura

Clean chemical data quickly
Python
10
star
4

multitask

Accelerating Bayesian reaction optimization with limited data
Python
8
star
5

protodeboronation-prediction

Algorithmic prediction of protodeboronation rate with pH (published!)
Jupyter Notebook
7
star
6

pHbot

General "physics-informed" ML-driven pH adjustment robot
Jupyter Notebook
6
star
7

Impurity-Project

Contains developing code base for predicting impurities.
Jupyter Notebook
5
star
8

PEEGO

Point Exchange Efficient Global Optimisation (PEEGO) algorithm. This repository is associated to the paper "Computer-aided Design of Formulated Products: a Bridge Design of Experiments for Ingredient Selection" .
R
5
star
9

centripeta

Code for the paper "Optimisation of formulations using robotic experiments driven by machine learning DoE"
Python
4
star
10

hte-ml

Jupyter Notebook
2
star
11

pistachio-python

Unofficial python SDK for the Pistachio database
Python
2
star
12

chemical-parameter-sharing

A meta learning approach to reaction condition prediction using the implications of named reactions
Jupyter Notebook
2
star
13

bo_mixed

This is multi-objective Bayesian optimisation using qEHVI for reaction optimisation
Jupyter Notebook
1
star