Sustainable Reaction Engineering Group

centripeta

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

Impurity-Project

Contains developing code base for predicting impurities.

multitask

Accelerating Bayesian reaction optimization with limited data

ORDerly

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

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" .

pHbot

General "physics-informed" ML-driven pH adjustment robot

pistachio-python

Unofficial python SDK for the Pistachio database

protodeboronation-prediction

Algorithmic prediction of protodeboronation rate with pH (published!)

pura

Clean chemical data quickly

summit

Optimising chemical reactions using machine learning

sustainable-processes/summit

Optimising chemical reactions using machine learning

sustainable-processes/ORDerly

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

sustainable-processes/pura

Clean chemical data quickly

sustainable-processes/multitask

Accelerating Bayesian reaction optimization with limited data

sustainable-processes/protodeboronation-prediction

Algorithmic prediction of protodeboronation rate with pH (published!)

sustainable-processes/Impurity-Project

Contains developing code base for predicting impurities.

sustainable-processes/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" .

sustainable-processes/pHbot

General "physics-informed" ML-driven pH adjustment robot

sustainable-processes/bo_mixed

This is multi-objective Bayesian optimisation using qEHVI for reaction optimisation

sustainable-processes/chemical-parameter-sharing

A meta learning approach to reaction condition prediction using the implications of named reactions

sustainable-processes/pistachio-python

Unofficial python SDK for the Pistachio database

sustainable-processes/formulations-prep

Automated viscous liquid handling with the Opentrons OT-2 and gravimetric analysis to prepare liquid formulations

sustainable-processes/Bioindustrial-Park

BioSTEAM's Premier Repository for Biorefinery Models and Results

sustainable-processes/chemprop

Message Passing Neural Networks for Molecule Property Prediction

sustainable-processes/formulations_ML-DoE

Weighted-space filling designs for liquid formulations

sustainable-processes/htbo_app

sustainable-processes/thermopyl

Tools for ThermoML parsing

sustainable-processes/biosteam

The Biorefinery Simulation and Techno-Economic Analysis Modules; Life Cycle Assessment; Chemical Process Simulation Under Uncertainty

sustainable-processes/chemical-reviews

sustainable-processes/deep_gamma

sustainable-processes/gqlalchemy

GQLAlchemy is a library developed with the purpose of assisting in writing and running queries on Memgraph. GQLAlchemy supports high-level connection to Memgraph as well as modular query builder.

sustainable-processes/ml_saft

sustainable-processes/MO-E-EQI

Multi-objective Euclidian expected quantile improvement (MO-E-EQI).

sustainable-processes/ontology

A collection of useful ontologies

sustainable-processes/pint

Operate and manipulate physical quantities in Python

sustainable-processes/python-autocite

Automatically generate citations from URLs

sustainable-processes/quantulum3

Library for unit extraction - fork of quantulum for python3

sustainable-processes/stability-computer-vision

Computer vision for phase stability detection of liquid formulations

sustainable-processes/thermosteam

BioSTEAM's Premier Thermodynamic Engine

sustainable-processes/UDM

Using UDM for closed loop solvent prediction